##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
[η⁶-1-Chloro-2-(pyrrolidin-1-yl)benzene](η⁵-cyclopentadienyl)iron(II)
hexafluoridophosphate
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C15 H17 Cl Fe N +, F6 P -'
_chemical_formula_sum     'C15 H17 Cl F6 Fe N P'
_chemical_formula_iupac     '[Fe (C5 H5) (C10 H12 Cl N)] P F6'
_chemical_formula_weight     447.57
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     7.000(2)
_cell_length_b     13.401(4)
_cell_length_c     8.805(3)
_cell_angle_alpha     90.00
_cell_angle_beta     95.183(4)
_cell_angle_gamma     90.00
_cell_volume     822.6(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4368
_cell_measurement_theta_min     0.5334
_cell_measurement_theta_max     .7457
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     orange
_exptl_crystal_size_max     .2430
_exptl_crystal_size_mid     .2017
_exptl_crystal_size_min     .1463
_exptl_crystal_density_diffrn     1.800
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     452
_exptl_absorpt_coefficient_mu     1.233
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.5216
_exptl_absorpt_correction_T_max     0.7457
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7536
_diffrn_reflns_av_R_equivalents     0.0578
_diffrn_reflns_av_sigmaI/netI     0.0699
_diffrn_reflns_theta_min     2.32
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     24.99
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2880
_reflns_number_gt     2553
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0906
_refine_ls_R_factor_gt     0.0805
_refine_ls_wR_factor_gt     0.1994
_refine_ls_wR_factor_ref     0.2064
_refine_ls_goodness_of_fit_ref     1.093
_refine_ls_restrained_S_all     1.004
_refine_ls_number_reflns     2880
_refine_ls_number_parameters     227
_refine_ls_number_restraints     507
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0848P)²+8.2992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.885
_refine_diff_density_min     -1.124
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 1374 Friedel pairs'
_refine_ls_abs_structure_Flack     0.36(5)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2010)'
_computing_cell_refinement     'SAINT (Bruker, 2010)'
_computing_data_reduction     'SAINT (Bruker, 2010)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.91533(18) 0.75779(9) 0.53024(15) 0.0205(3) Uani d U 1 1 . .
    C C1 0.6598(14) 0.6771(7) 0.5177(11) 0.0211(4) Uani d U 1 1 . .
    C C2 0.6209(11) 0.7545(8) 0.4082(10) 0.0211(4) Uani d U 1 1 . .
    C C3 0.6892(14) 0.8507(7) 0.4600(11) 0.0211(4) Uani d U 1 1 . .
    C C4 0.7497(13) 0.8719(7) 0.6117(11) 0.0211(4) Uani d U 1 1 . .
    C C5 0.7738(13) 0.7949(7) 0.7184(11) 0.0212(4) Uani d U 1 1 . .
    C C6 0.7265(14) 0.6970(7) 0.6696(11) 0.0212(4) Uani d U 1 1 . .
    H H3 0.7101 0.9025 0.3815 0.025 Uiso calc R 1 1 . .
    H H4 0.8116 0.9378 0.6369 0.025 Uiso calc R 1 1 . .
    H H5 0.8476 0.8066 0.8195 0.025 Uiso calc R 1 1 . .
    H H6 0.7703 0.6399 0.7371 0.025 Uiso calc R 1 1 . .
    Cl Cl1 0.6057(4) 0.55268(16) 0.4851(3) 0.0308(6) Uani d . 1 1 . .
    N N1 0.5490(10) 0.7411(6) 0.2630(9) 0.0229(17) Uani d . 1 1 . .
    C C11 0.5404(17) 0.6456(7) 0.1773(11) 0.029(2) Uani d . 1 1 . .
    H H11A 0.4257 0.6064 0.1977 0.035 Uiso calc R 1 1 . .
    H H11B 0.6567 0.6049 0.2036 0.035 Uiso calc R 1 1 . .
    C C12 0.529(2) 0.6809(10) 0.0081(13) 0.042(3) Uani d . 1 1 . .
    H H12A 0.6580 0.6915 -0.0263 0.051 Uiso calc R 1 1 . .
    H H12B 0.4574 0.6326 -0.0606 0.051 Uiso calc R 1 1 . .
    C C13 0.4210(17) 0.7779(11) 0.0169(12) 0.042(3) Uani d . 1 1 . .
    H H13A 0.2829 0.7656 0.0256 0.050 Uiso calc R 1 1 . .
    H H13B 0.4350 0.8195 -0.0744 0.050 Uiso calc R 1 1 . .
    C C14 0.5143(17) 0.8280(8) 0.1602(12) 0.032(3) Uani d . 1 1 . .
    H H14A 0.6356 0.8616 0.1407 0.039 Uiso calc R 1 1 . .
    H H14B 0.4269 0.8770 0.2020 0.039 Uiso calc R 1 1 . .
    C C21 1.1141(13) 0.6545(7) 0.4948(11) 0.0213(4) Uani d U 1 1 . .
    H H21 1.0934 0.5806 0.4916 0.026 Uiso calc R 1 1 . .
    C C22 1.0850(13) 0.7245(7) 0.3609(12) 0.0212(4) Uani d U 1 1 . .
    H H22 1.0423 0.7067 0.2528 0.025 Uiso calc R 1 1 . .
    C C23 1.1333(14) 0.8199(7) 0.4191(11) 0.0212(4) Uani d U 1 1 . .
    H H23 1.1263 0.8837 0.3600 0.025 Uiso calc R 1 1 . .
    C C24 1.1891(14) 0.8101(7) 0.5708(11) 0.0212(4) Uani d U 1 1 . .
    H H24 1.2253 0.8677 0.6397 0.025 Uiso calc R 1 1 . .
    C C25 1.1787(14) 0.7096(7) 0.6224(12) 0.0212(4) Uani d U 1 1 . .
    H H25 1.2126 0.6841 0.7281 0.025 Uiso calc R 1 1 . .
    P P1 0.9812(4) 0.99521(19) 0.0244(3) 0.0242(6) Uani d . 1 1 . .
    F F1 0.8990(11) 1.0087(5) 0.1850(7) 0.0436(17) Uani d . 1 1 . .
    F F2 1.1952(10) 1.0018(5) 0.1046(8) 0.0449(18) Uani d . 1 1 . .
    F F3 1.0658(10) 0.9805(5) -0.1339(8) 0.0411(17) Uani d . 1 1 . .
    F F4 0.7737(10) 0.9866(5) -0.0536(9) 0.050(2) Uani d . 1 1 . .
    F F5 0.9791(11) 1.1130(5) 0.0040(9) 0.0446(19) Uani d . 1 1 . .
    F F6 0.9838(9) 0.8770(4) 0.0486(7) 0.0341(15) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 C1 . 2.085(10) ?
    Fe1 C2 . 2.237(8) ?
    Fe1 C3 . 2.064(10) ?
    Fe1 C4 . 2.085(10) ?
    Fe1 C5 . 2.067(10) ?
    Fe1 C6 . 2.052(10) ?
    Fe1 C21 . 2.008(9) ?
    Fe1 C22 . 2.038(10) ?
    Fe1 C23 . 2.061(10) ?
    Fe1 C24 . 2.041(10) ?
    Fe1 C25 . 2.051(10) ?
    C1 C2 . 1.425(14) ?
    C3 C2 . 1.435(14) ?
    C3 H3 . 1.0000 ?
    C3 C4 . 1.394(14) ?
    C4 H4 . 1.0000 ?
    C5 C4 . 1.395(13) ?
    C5 H5 . 1.0000 ?
    C6 C5 . 1.411(12) ?
    C6 H6 . 1.0000 ?
    C1 C6 . 1.402(14) ?
    Cl1 C1 . 1.728(10) ?
    N1 C2 . 1.344(11) ?
    N1 C11 . 1.484(12) ?
    N1 C14 . 1.482(13) ?
    C11 C12 . 1.558(15) ?
    C11 H11A . 0.9900 ?
    C11 H11B . 0.9900 ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    C13 C12 . 1.508(17) ?
    C13 H13A . 0.9900 ?
    C13 H13B . 0.9900 ?
    C14 C13 . 1.524(17) ?
    C14 H14A . 0.9900 ?
    C14 H14B . 0.9900 ?
    C21 H21 . 1.0000 ?
    C22 C21 . 1.506(13) ?
    C22 H22 . 1.0000 ?
    C23 C22 . 1.407(13) ?
    C23 H23 . 1.0000 ?
    C23 C24 . 1.364(14) ?
    C24 H24 . 1.0000 ?
    C25 C24 . 1.425(12) ?
    C25 H25 . 1.0000 ?
    C25 C21 . 1.386(14) ?
    P1 F1 . 1.585(7) ?
    P1 F2 . 1.600(7) ?
    P1 F3 . 1.575(7) ?
    P1 F4 . 1.554(7) ?
    P1 F5 . 1.588(7) ?
    P1 F6 . 1.599(6) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Fe1 C3 H3 . . 118.0 ?
    Fe1 C4 H4 . . 118.7 ?
    Fe1 C5 H5 . . 120.3 ?
    Fe1 C6 H6 . . 118.7 ?
    Fe1 C21 H21 . . 125.9 ?
    Fe1 C22 H22 . . 127.2 ?
    Fe1 C23 H23 . . 126.1 ?
    Fe1 C24 H24 . . 123.6 ?
    Fe1 C25 H25 . . 127.2 ?
    C1 C2 C3 . . 113.7(8) ?
    C1 Fe1 C2 . . 38.3(4) ?
    C1 C2 Fe1 . . 65.1(5) ?
    C1 C6 C5 . . 121.1(9) ?
    C1 C6 Fe1 . . 71.5(6) ?
    C1 C6 H6 . . 118.7 ?
    C2 C1 Cl1 . . 124.3(7) ?
    C2 C1 Fe1 . . 76.6(5) ?
    C2 C3 Fe1 . . 77.2(5) ?
    C2 C3 H3 . . 118.0 ?
    C2 N1 C11 . . 126.4(9) ?
    C2 N1 C14 . . 120.2(9) ?
    C3 Fe1 C1 . . 70.5(4) ?
    C3 Fe1 C2 . . 38.7(4) ?
    C3 Fe1 C4 . . 39.3(4) ?
    C3 C2 Fe1 . . 64.1(5) ?
    C3 C4 Fe1 . . 69.6(5) ?
    C3 C4 H4 . . 118.7 ?
    C3 Fe1 C23 . . 101.2(4) ?
    C4 Fe1 C1 . . 84.1(4) ?
    C4 Fe1 C2 . . 70.3(4) ?
    C4 C3 C2 . . 123.5(9) ?
    C4 C3 Fe1 . . 71.2(6) ?
    C4 C5 C6 . . 118.2(9) ?
    C4 C5 Fe1 . . 71.1(6) ?
    C4 C3 H3 . . 118.0 ?
    C4 C5 H5 . . 120.3 ?
    C5 Fe1 C1 . . 72.3(4) ?
    C5 Fe1 C2 . . 84.4(4) ?
    C5 Fe1 C3 . . 71.6(4) ?
    C5 Fe1 C4 . . 39.3(4) ?
    C5 Fe1 C23 . . 135.4(4) ?
    C5 Fe1 C25 . . 103.7(4) ?
    C5 C4 Fe1 . . 69.6(5) ?
    C5 C6 Fe1 . . 70.5(6) ?
    C5 C4 C3 . . 120.2(9) ?
    C5 C4 H4 . . 118.7 ?
    C5 C6 H6 . . 118.7 ?
    C6 Fe1 C1 . . 39.6(4) ?
    C6 Fe1 C2 . . 70.4(4) ?
    C6 Fe1 C3 . . 84.3(4) ?
    C6 Fe1 C4 . . 71.2(4) ?
    C6 Fe1 C5 . . 40.1(3) ?
    C6 Fe1 C23 . . 171.4(4) ?
    C6 Fe1 C25 . . 104.1(4) ?
    C6 C1 Fe1 . . 68.9(5) ?
    C6 C1 C2 . . 122.3(9) ?
    C6 C1 Cl1 . . 113.0(7) ?
    C6 C5 Fe1 . . 69.4(6) ?
    C6 C5 H5 . . 120.3 ?
    Cl1 C1 Fe1 . . 133.1(5) ?
    H11A C11 H11B . . 109.1 ?
    C11 C12 H12A . . 111.5 ?
    C11 C12 H12B . . 111.5 ?
    H12A C12 H12B . . 109.3 ?
    C12 C11 H11A . . 111.2 ?
    C12 C11 H11B . . 111.2 ?
    C12 C13 C14 . . 104.1(9) ?
    C12 C13 H13A . . 110.9 ?
    C12 C13 H13B . . 110.9 ?
    C13 C12 C11 . . 101.3(9) ?
    C13 C12 H12A . . 111.5 ?
    C13 C12 H12B . . 111.5 ?
    C13 C14 H14A . . 111.5 ?
    C13 C14 H14B . . 111.5 ?
    H13A C13 H13B . . 109.0 ?
    C14 C13 H13A . . 110.9 ?
    C14 C13 H13B . . 110.9 ?
    C14 N1 C11 . . 111.8(8) ?
    H14A C14 H14B . . 109.4 ?
    C21 Fe1 C1 . . 103.7(4) ?
    C21 Fe1 C2 . . 122.2(4) ?
    C21 Fe1 C3 . . 153.2(4) ?
    C21 Fe1 C4 . . 167.0(4) ?
    C21 Fe1 C5 . . 132.9(4) ?
    C21 Fe1 C6 . . 108.2(4) ?
    C21 Fe1 C22 . . 43.7(4) ?
    C21 Fe1 C23 . . 69.6(4) ?
    C21 Fe1 C24 . . 67.1(4) ?
    C21 Fe1 C25 . . 39.9(4) ?
    C21 C25 Fe1 . . 68.4(6) ?
    C21 C25 C24 . . 105.5(9) ?
    C21 C22 Fe1 . . 67.1(5) ?
    C21 C22 H22 . . 127.2 ?
    C21 C25 H25 . . 127.2 ?
    C22 Fe1 C1 . . 113.7(4) ?
    C22 Fe1 C2 . . 102.5(4) ?
    C22 Fe1 C3 . . 113.2(4) ?
    C22 Fe1 C4 . . 142.3(4) ?
    C22 Fe1 C5 . . 173.0(4) ?
    C22 Fe1 C6 . . 143.1(4) ?
    C22 Fe1 C23 . . 40.2(4) ?
    C22 Fe1 C24 . . 66.6(4) ?
    C22 Fe1 C25 . . 70.0(4) ?
    C22 C21 Fe1 . . 69.2(5) ?
    C22 C23 Fe1 . . 69.0(6) ?
    C22 C23 H23 . . 126.1 ?
    C22 C21 H21 . . 125.9 ?
    C23 Fe1 C1 . . 148.5(4) ?
    C23 Fe1 C2 . . 118.0(4) ?
    C23 Fe1 C4 . . 109.0(4) ?
    C23 C22 Fe1 . . 70.8(6) ?
    C23 C22 C21 . . 105.7(8) ?
    C23 C22 H22 . . 127.2 ?
    C23 C24 Fe1 . . 71.4(6) ?
    C23 C24 C25 . . 112.7(9) ?
    C23 C24 H24 . . 123.6 ?
    C24 Fe1 C1 . . 167.1(4) ?
    C24 Fe1 C2 . . 154.2(4) ?
    C24 Fe1 C3 . . 121.9(4) ?
    C24 Fe1 C4 . . 103.3(4) ?
    C24 Fe1 C5 . . 106.7(4) ?
    C24 Fe1 C6 . . 132.6(4) ?
    C24 Fe1 C23 . . 38.8(4) ?
    C24 Fe1 C25 . . 40.8(3) ?
    C24 C25 Fe1 . . 69.3(6) ?
    C24 C25 H25 . . 127.2 ?
    C24 C23 C22 . . 107.9(9) ?
    C24 C23 Fe1 . . 69.8(6) ?
    C24 C23 H23 . . 126.1 ?
    C25 Fe1 C1 . . 126.4(4) ?
    C25 Fe1 C2 . . 160.1(4) ?
    C25 Fe1 C3 . . 161.1(4) ?
    C25 Fe1 C4 . . 127.1(4) ?
    C25 Fe1 C23 . . 68.7(4) ?
    C25 C24 Fe1 . . 70.0(6) ?
    C25 C21 Fe1 . . 71.7(6) ?
    C25 C21 C22 . . 108.3(8) ?
    C25 C21 H21 . . 125.9 ?
    C25 C24 H24 . . 123.6 ?
    N1 C2 Fe1 . . 135.2(6) ?
    N1 C2 C1 . . 125.3(9) ?
    N1 C2 C3 . . 120.5(9) ?
    N1 C11 C12 . . 102.8(8) ?
    N1 C11 H11A . . 111.2 ?
    N1 C11 H11B . . 111.2 ?
    N1 C14 C13 . . 101.1(9) ?
    N1 C14 H14A . . 111.5 ?
    N1 C14 H14B . . 111.5 ?
    F1 P1 F5 . . 89.2(4) ?
    F1 P1 F6 . . 89.7(4) ?
    F1 P1 F2 . . 90.0(4) ?
    F2 P1 F6 . . 89.8(3) ?
    F3 P1 F5 . . 91.4(4) ?
    F3 P1 F6 . . 89.6(4) ?
    F3 P1 F2 . . 89.2(4) ?
    F3 P1 F1 . . 179.0(4) ?
    F4 P1 F3 . . 90.6(4) ?
    F4 P1 F1 . . 90.1(5) ?
    F4 P1 F5 . . 91.4(4) ?
    F4 P1 F2 . . 178.9(4) ?
    F4 P1 F6 . . 89.1(3) ?
    F5 P1 F6 . . 178.8(4) ?
    F5 P1 F2 . . 89.6(4) ?
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(η⁵-cyclopentadienyl){2-[η⁶-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II)
hexafluoridophosphate
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C21 H22 Fe N O +, F6 P -'
_chemical_formula_sum     'C21 H22 F6 Fe N O P'
_chemical_formula_iupac     '[Fe (C5 H5) (C16 H17 N O)] P F6'
_chemical_formula_weight     505.22
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.9764(11)
_cell_length_b     9.4221(10)
_cell_length_c     19.393(2)
_cell_angle_alpha     90.00
_cell_angle_beta     91.6080(10)
_cell_angle_gamma     90.00
_cell_volume     2004.8(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4370
_cell_measurement_theta_min     2.85
_cell_measurement_theta_max     24.89
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     brown
_exptl_crystal_size_max     .3326
_exptl_crystal_size_mid     .3012
_exptl_crystal_size_min     .2823
_exptl_crystal_density_diffrn     1.674
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1032
_exptl_absorpt_coefficient_mu     0.901
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.6905
_exptl_absorpt_correction_T_max     0.7452
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9910
_diffrn_reflns_av_R_equivalents     0.0402
_diffrn_reflns_av_sigmaI/netI     0.0453
_diffrn_reflns_theta_min     2.10
_diffrn_reflns_theta_max     24.92
_diffrn_reflns_theta_full     24.92
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     22
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3451
_reflns_number_gt     2720
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0520
_refine_ls_R_factor_gt     0.0372
_refine_ls_wR_factor_gt     0.1088
_refine_ls_wR_factor_ref     0.1217
_refine_ls_goodness_of_fit_ref     0.854
_refine_ls_restrained_S_all     0.854
_refine_ls_number_reflns     3451
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.596
_refine_diff_density_min     -0.363
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2010)'
_computing_cell_refinement     'SAINT (Bruker, 2010)'
_computing_data_reduction     'SAINT (Bruker, 2010)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.49533(4) 0.19729(4) 0.19044(2) 0.01588(16) Uani d . 1 1 . .
    C C1 0.3646(3) 0.1834(3) 0.26993(15) 0.0161(6) Uani d . 1 1 . .
    C C2 0.4026(3) 0.0401(3) 0.25601(15) 0.0180(6) Uani d . 1 1 . .
    C C3 0.4084(3) 0.0005(3) 0.18487(15) 0.0206(7) Uani d . 1 1 . .
    H H3 0.4579 -0.0845 0.1728 0.025 Uiso calc R 1 1 . .
    C C4 0.3660(3) 0.0897(3) 0.13090(16) 0.0215(7) Uani d . 1 1 . .
    H H4 0.3847 0.0645 0.0822 0.026 Uiso calc R 1 1 . .
    C C5 0.3239(3) 0.2273(3) 0.14553(16) 0.0213(7) Uani d . 1 1 . .
    H H5 0.3121 0.2978 0.1074 0.026 Uiso calc R 1 1 . .
    C C6 0.3253(3) 0.2725(3) 0.21433(15) 0.0184(6) Uani d . 1 1 . .
    H H6 0.3164 0.3763 0.2236 0.022 Uiso calc R 1 1 . .
    C C7 0.3529(3) 0.2451(3) 0.34022(15) 0.0173(6) Uani d . 1 1 . .
    C C8 0.2562(3) 0.2022(3) 0.38040(15) 0.0184(6) Uani d . 1 1 . .
    O O1 0.18164(19) 0.0968(2) 0.35416(11) 0.0253(5) Uani d . 1 1 . .
    H H1 0.1138 0.1007 0.3730 0.038 Uiso calc R 1 1 . .
    C C9 0.2380(3) 0.2636(3) 0.44431(15) 0.0220(7) Uani d . 1 1 . .
    H H9 0.1724 0.2330 0.4716 0.026 Uiso calc R 1 1 . .
    C C10 0.3152(3) 0.3693(3) 0.46806(15) 0.0228(7) Uani d . 1 1 . .
    H H10 0.3028 0.4111 0.5119 0.027 Uiso calc R 1 1 . .
    C C11 0.4105(3) 0.4150(3) 0.42868(15) 0.0240(7) Uani d . 1 1 . .
    H H11 0.4636 0.4879 0.4451 0.029 Uiso calc R 1 1 . .
    C C12 0.4278(3) 0.3529(3) 0.36454(15) 0.0210(7) Uani d . 1 1 . .
    H H12 0.4924 0.3853 0.3370 0.025 Uiso calc R 1 1 . .
    N N1 0.4419(2) -0.0535(2) 0.30488(12) 0.0198(6) Uani d . 1 1 . .
    C C21 0.4754(3) -0.0197(3) 0.37728(15) 0.0243(7) Uani d . 1 1 . .
    H H21A 0.4022 -0.0144 0.4058 0.029 Uiso calc R 1 1 . .
    H H21B 0.5199 0.0716 0.3806 0.029 Uiso calc R 1 1 . .
    C C22 0.5577(3) -0.1437(3) 0.39999(18) 0.0298(8) Uani d . 1 1 . .
    H H22A 0.6443 -0.1226 0.3915 0.036 Uiso calc R 1 1 . .
    H H22B 0.5485 -0.1653 0.4495 0.036 Uiso calc R 1 1 . .
    C C23 0.5120(3) -0.2656(3) 0.35507(19) 0.0315(8) Uani d . 1 1 . .
    H H23A 0.4363 -0.3069 0.3732 0.038 Uiso calc R 1 1 . .
    H H23B 0.5743 -0.3410 0.3518 0.038 Uiso calc R 1 1 . .
    C C24 0.4881(3) -0.1948(3) 0.28565(18) 0.0259(7) Uani d . 1 1 . .
    H H24A 0.5640 -0.1869 0.2595 0.031 Uiso calc R 1 1 . .
    H H24B 0.4266 -0.2480 0.2577 0.031 Uiso calc R 1 1 . .
    C C31 0.6567(3) 0.2581(4) 0.23864(17) 0.0255(7) Uani d . 1 1 . .
    H H31 0.6735 0.2610 0.2896 0.031 Uiso calc R 1 1 . .
    C C32 0.6095(3) 0.3712(3) 0.19759(16) 0.0232(7) Uani d . 1 1 . .
    H H32 0.5870 0.4677 0.2145 0.028 Uiso calc R 1 1 . .
    C C33 0.5993(3) 0.3232(3) 0.12884(17) 0.0241(7) Uani d . 1 1 . .
    H H33 0.5686 0.3801 0.0884 0.029 Uiso calc R 1 1 . .
    C C34 0.6392(3) 0.1800(3) 0.12681(17) 0.0255(7) Uani d . 1 1 . .
    H H34 0.6429 0.1188 0.0848 0.031 Uiso calc R 1 1 . .
    C C35 0.6758(3) 0.1403(3) 0.19478(17) 0.0268(7) Uani d . 1 1 . .
    H H35 0.7089 0.0457 0.2093 0.032 Uiso calc R 1 1 . .
    P P2 0.65847(8) 0.73081(9) 0.06508(4) 0.0237(2) Uani d . 1 1 . .
    F F1 0.6155(3) 0.6100(3) 0.01285(12) 0.0644(7) Uani d . 1 1 . .
    F F2 0.74912(16) 0.62375(19) 0.10345(10) 0.0313(5) Uani d . 1 1 . .
    F F3 0.5652(2) 0.8390(3) 0.02847(12) 0.0546(7) Uani d . 1 1 . .
    F F4 0.7001(2) 0.8531(2) 0.11736(11) 0.0578(7) Uani d . 1 1 . .
    F F5 0.5540(2) 0.6833(3) 0.11673(13) 0.0626(8) Uani d . 1 1 . .
    F F6 0.76073(19) 0.7797(2) 0.01392(11) 0.0426(6) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 C1 . 2.139(3) ?
    Fe1 C2 . 2.218(3) ?
    Fe1 C3 . 2.086(3) ?
    Fe1 C4 . 2.070(3) ?
    Fe1 C5 . 2.070(3) ?
    Fe1 C6 . 2.061(3) ?
    Fe1 C31 . 2.061(3) ?
    Fe1 C32 . 2.066(3) ?
    Fe1 C33 . 2.053(3) ?
    Fe1 C34 . 2.038(3) ?
    Fe1 C35 . 2.051(3) ?
    C2 C1 . 1.441(4) ?
    C3 C2 . 1.432(4) ?
    C3 H3 . 1.0000 ?
    C3 C4 . 1.411(4) ?
    C4 H4 . 1.0000 ?
    C4 C5 . 1.407(4) ?
    C5 H5 . 1.0000 ?
    C6 C5 . 1.400(4) ?
    C6 H6 . 1.0000 ?
    C6 C1 . 1.424(4) ?
    C1 C7 . 1.491(4) ?
    C7 C8 . 1.394(4) ?
    C8 O1 . 1.375(3) ?
    O1 H1 . 0.8400 ?
    C8 C9 . 1.388(4) ?
    C9 H9 . 0.9500 ?
    C9 C10 . 1.379(4) ?
    C10 H10 . 0.9500 ?
    C11 C10 . 1.381(4) ?
    C11 H11 . 0.9500 ?
    C12 C11 . 1.392(4) ?
    C12 H12 . 0.9500 ?
    C7 C12 . 1.382(4) ?
    C2 N1 . 1.356(4) ?
    N1 C24 . 1.476(4) ?
    N1 C21 . 1.476(4) ?
    C21 C22 . 1.533(4) ?
    C21 H21A . 0.9900 ?
    C21 H21B . 0.9900 ?
    C23 C22 . 1.518(5) ?
    C22 H22A . 0.9900 ?
    C22 H22B . 0.9900 ?
    C23 H23A . 0.9900 ?
    C23 H23B . 0.9900 ?
    C24 C23 . 1.519(5) ?
    C24 H24A . 0.9900 ?
    C24 H24B . 0.9900 ?
    C32 C31 . 1.419(5) ?
    C31 H31 . 1.0000 ?
    C32 H32 . 1.0000 ?
    C33 C32 . 1.409(4) ?
    C33 H33 . 1.0000 ?
    C34 C33 . 1.420(4) ?
    C34 H34 . 1.0000 ?
    C34 C35 . 1.417(5) ?
    C35 H35 . 1.0000 ?
    C35 C31 . 1.418(5) ?
    P2 F1 . 1.587(2) ?
    P2 F2 . 1.5873(19) ?
    P2 F3 . 1.597(2) ?
    P2 F4 . 1.593(2) ?
    P2 F5 . 1.607(2) ?
    P2 F6 . 1.587(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Fe1 C3 H3 . . 118.3 ?
    Fe1 C4 H4 . . 119.1 ?
    Fe1 C5 H5 . . 120.0 ?
    Fe1 C6 H6 . . 118.0 ?
    Fe1 C31 H31 . . 126.0 ?
    Fe1 C32 H32 . . 126.0 ?
    Fe1 C33 H33 . . 125.8 ?
    Fe1 C34 H34 . . 126.1 ?
    Fe1 C35 H35 . . 126.0 ?
    C1 Fe1 C2 . . 38.56(10) ?
    C1 C2 Fe1 . . 67.75(16) ?
    C1 C6 Fe1 . . 73.16(17) ?
    C1 C6 H6 . . 118.0 ?
    C2 C1 Fe1 . . 73.70(16) ?
    C2 C1 C7 . . 124.7(3) ?
    C2 C3 Fe1 . . 75.62(17) ?
    C2 N1 C21 . . 126.2(2) ?
    C2 N1 C24 . . 121.0(3) ?
    C3 C2 C1 . . 116.4(3) ?
    C2 C3 H3 . . 118.3 ?
    C3 Fe1 C1 . . 70.60(11) ?
    C3 Fe1 C2 . . 38.72(11) ?
    C3 C2 Fe1 . . 65.66(16) ?
    C3 C4 Fe1 . . 70.78(16) ?
    C3 C4 H4 . . 119.1 ?
    C4 C3 C2 . . 122.5(3) ?
    C4 C3 H3 . . 118.3 ?
    C4 Fe1 C1 . . 84.75(11) ?
    C4 Fe1 C2 . . 70.98(11) ?
    C4 Fe1 C3 . . 39.68(11) ?
    C4 Fe1 C5 . . 39.74(12) ?
    C4 C3 Fe1 . . 69.54(16) ?
    C4 C5 Fe1 . . 70.13(17) ?
    C4 C5 H5 . . 120.0 ?
    C5 Fe1 C1 . . 72.04(11) ?
    C5 Fe1 C2 . . 84.60(11) ?
    C5 Fe1 C3 . . 71.97(12) ?
    C5 C4 Fe1 . . 70.13(17) ?
    C5 C4 C3 . . 120.1(3) ?
    C5 C4 H4 . . 119.1 ?
    C5 C6 Fe1 . . 70.54(17) ?
    C5 C6 C1 . . 122.5(3) ?
    C5 C6 H6 . . 118.0 ?
    C6 Fe1 C1 . . 39.59(11) ?
    C6 Fe1 C2 . . 70.59(11) ?
    C6 Fe1 C3 . . 84.34(12) ?
    C6 Fe1 C4 . . 71.48(12) ?
    C6 Fe1 C5 . . 39.62(12) ?
    C6 Fe1 C31 . . 125.08(13) ?
    C6 Fe1 C32 . . 105.30(12) ?
    C6 C1 Fe1 . . 67.25(16) ?
    C6 C1 C2 . . 119.6(3) ?
    C6 C1 C7 . . 115.5(2) ?
    C6 C5 Fe1 . . 69.83(18) ?
    C6 C5 C4 . . 118.5(3) ?
    C6 C5 H5 . . 120.0 ?
    C7 C1 Fe1 . . 135.4(2) ?
    C7 C12 C11 . . 121.3(3) ?
    C7 C12 H12 . . 119.4 ?
    C8 C7 C1 . . 119.0(3) ?
    C8 C9 H9 . . 120.1 ?
    C8 O1 H1 . . 109.5 ?
    C9 C8 C7 . . 120.6(3) ?
    C9 C10 H10 . . 119.7 ?
    C10 C9 C8 . . 119.8(3) ?
    C10 C9 H9 . . 120.1 ?
    C10 C11 C12 . . 119.2(3) ?
    C10 C11 H11 . . 120.4 ?
    C11 C10 C9 . . 120.6(3) ?
    C11 C10 H10 . . 119.7 ?
    C12 C7 C1 . . 122.2(3) ?
    C12 C7 C8 . . 118.5(3) ?
    C12 C11 H11 . . 120.4 ?
    C11 C12 H12 . . 119.4 ?
    N1 C2 Fe1 . . 133.8(2) ?
    N1 C2 C3 . . 118.8(3) ?
    N1 C2 C1 . . 124.5(3) ?
    N1 C21 C22 . . 103.8(2) ?
    N1 C21 H21A . . 111.0 ?
    N1 C21 H21B . . 111.0 ?
    N1 C24 C23 . . 102.9(3) ?
    N1 C24 H24A . . 111.2 ?
    N1 C24 H24B . . 111.2 ?
    O1 C8 C9 . . 122.2(3) ?
    O1 C8 C7 . . 117.2(3) ?
    C21 C22 H22A . . 111.1 ?
    C21 C22 H22B . . 111.1 ?
    H21A C21 H21B . . 109.0 ?
    C22 C23 C24 . . 102.9(3) ?
    C22 C23 H23A . . 111.2 ?
    C22 C23 H23B . . 111.2 ?
    C22 C21 H21A . . 111.0 ?
    C22 C21 H21B . . 111.0 ?
    H22A C22 H22B . . 109.1 ?
    C23 C22 C21 . . 103.2(3) ?
    C23 C22 H22A . . 111.1 ?
    C23 C22 H22B . . 111.1 ?
    H23A C23 H23B . . 109.1 ?
    C23 C24 H24A . . 111.2 ?
    C23 C24 H24B . . 111.2 ?
    C24 C23 H23A . . 111.2 ?
    C24 C23 H23B . . 111.2 ?
    H24A C24 H24B . . 109.1 ?
    C24 N1 C21 . . 110.9(2) ?
    C31 Fe1 C1 . . 105.99(12) ?
    C31 Fe1 C2 . . 109.17(12) ?
    C31 Fe1 C3 . . 131.05(12) ?
    C31 Fe1 C4 . . 163.06(13) ?
    C31 Fe1 C5 . . 155.82(13) ?
    C31 Fe1 C32 . . 40.23(13) ?
    C31 C32 Fe1 . . 69.69(17) ?
    C31 C32 H32 . . 126.0 ?
    C31 C35 C34 . . 108.0(3) ?
    C31 C35 Fe1 . . 70.18(18) ?
    C31 C35 H35 . . 126.0 ?
    C32 Fe1 C1 . . 114.73(11) ?
    C32 Fe1 C2 . . 141.15(12) ?
    C32 Fe1 C3 . . 169.82(12) ?
    C32 Fe1 C4 . . 146.25(12) ?
    C32 Fe1 C5 . . 117.56(12) ?
    C32 C31 Fe1 . . 70.08(18) ?
    C32 C31 H31 . . 126.0 ?
    C32 C33 C34 . . 108.4(3) ?
    C32 C33 Fe1 . . 70.49(17) ?
    C32 C33 H33 . . 125.8 ?
    C33 Fe1 C1 . . 148.20(11) ?
    C33 Fe1 C2 . . 172.40(12) ?
    C33 Fe1 C3 . . 138.10(12) ?
    C33 Fe1 C4 . . 110.02(12) ?
    C33 Fe1 C5 . . 100.94(12) ?
    C33 Fe1 C6 . . 116.98(12) ?
    C33 Fe1 C31 . . 67.56(13) ?
    C33 Fe1 C32 . . 40.02(12) ?
    C33 C32 C31 . . 107.9(3) ?
    C33 C32 Fe1 . . 69.50(17) ?
    C33 C32 H32 . . 126.0 ?
    C33 C34 H34 . . 126.1 ?
    C34 Fe1 C1 . . 168.03(12) ?
    C34 Fe1 C2 . . 132.04(11) ?
    C34 Fe1 C3 . . 104.98(12) ?
    C34 Fe1 C4 . . 98.86(13) ?
    C34 Fe1 C5 . . 117.82(13) ?
    C34 Fe1 C6 . . 152.32(13) ?
    C34 Fe1 C31 . . 68.05(13) ?
    C34 Fe1 C32 . . 67.98(13) ?
    C34 Fe1 C33 . . 40.63(12) ?
    C34 Fe1 C35 . . 40.56(13) ?
    C34 C33 Fe1 . . 69.11(17) ?
    C34 C33 H33 . . 125.8 ?
    C34 C35 Fe1 . . 69.20(18) ?
    C34 C35 H35 . . 126.0 ?
    C35 Fe1 C1 . . 128.36(12) ?
    C35 Fe1 C2 . . 105.05(12) ?
    C35 Fe1 C3 . . 102.07(12) ?
    C35 Fe1 C4 . . 122.75(13) ?
    C35 Fe1 C5 . . 156.61(13) ?
    C35 Fe1 C6 . . 163.74(13) ?
    C35 Fe1 C31 . . 40.34(13) ?
    C35 Fe1 C32 . . 67.77(13) ?
    C35 Fe1 C33 . . 67.88(13) ?
    C35 C31 C32 . . 108.0(3) ?
    C35 C31 Fe1 . . 69.48(18) ?
    C35 C31 H31 . . 126.0 ?
    C35 C34 C33 . . 107.7(3) ?
    C35 C34 Fe1 . . 70.25(18) ?
    C33 C34 Fe1 . . 70.26(17) ?
    C35 C34 H34 . . 126.1 ?
    F1 P2 F2 . . 90.85(12) ?
    F1 P2 F3 . . 89.90(15) ?
    F1 P2 F4 . . 179.30(15) ?
    F1 P2 F5 . . 89.63(15) ?
    F1 P2 F6 . . 90.68(13) ?
    F2 P2 F3 . . 178.37(12) ?
    F2 P2 F4 . . 89.79(11) ?
    F2 P2 F5 . . 88.83(11) ?
    F3 P2 F5 . . 89.73(12) ?
    F4 P2 F3 . . 89.45(13) ?
    F4 P2 F5 . . 90.11(15) ?
    F6 P2 F2 . . 91.85(11) ?
    F6 P2 F3 . . 89.59(12) ?
    F6 P2 F4 . . 89.58(13) ?
    F6 P2 F5 . . 179.25(13) ?
data_global
_journal_date_recd_electronic     2011-09-02
_journal_date_accepted     2011-11-18
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2011
_journal_volume     67
_journal_issue     12
_journal_page_first     m391
_journal_page_last     m394
_journal_paper_category     FM
_journal_paper_doi     10.1107/S0108270111049407
_journal_coeditor_code     FN3089
_publ_contact_author_name
;
'Dr Adam Piórko'
;
_publ_contact_author_address
;
 Department of Chemistry
 Saint Mary's University
 Halifax, Nova Scotia
 Canada B3H 3C3
;
_publ_contact_author_email     adam.piorko@smu.ca
_publ_contact_author_fax     '902 496 8104'
_publ_contact_author_phone     '902 420 5655'
_publ_section_title
;
[η⁶-1-Chloro-2-(pyrrolidin-1-yl)benzene](η⁵-cyclopentadienyl)iron(II)
hexafluoridophosphate and
(η⁵-cyclopentadienyl){2-[η⁶-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II)
hexafluoridophosphate
;
loop_
    _publ_author_name
    _publ_author_address
    'Hendsbee, Arthur D.'
;
Department of Chemistry
Saint Mary's University
Halifax, Nova Scotia
Canada B3H 3C3
;
    'Masuda, Jason D.'
;
Department of Chemistry
Saint Mary's University
Halifax, Nova Scotia
Canada B3H 3C3
;
    'Piórko, Adam'
;
Department of Chemistry
Saint Mary's University
Halifax, Nova Scotia
Canada B3H 3C3
;
