##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, 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
;
Tetra-μ-acetato-κ⁸O:O'-bis[(3-cyanopyridine-
κN¹)ruthenium(II,III)](Ru---Ru) hexafluoridophosphate
1,2-dichloroethane monosolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H20 N4 O8 Ru2 +, F6 P -, C2 H4 Cl2'
_chemical_formula_sum     'C22 H24 Cl2 F6 N4 O8 P Ru2'
_chemical_formula_iupac     '[Ru2 (C2 H3 O2)4 (C6 H4 N2)2] P F6, C2 H4 Cl2'
_chemical_formula_weight     890.46
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.1743(6)
_cell_length_b     10.3955(10)
_cell_length_c     11.3970(10)
_cell_angle_alpha     105.860(6)
_cell_angle_beta     108.929(5)
_cell_angle_gamma     104.099(5)
_cell_volume     820.38(14)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     4068
_cell_measurement_theta_min     2.35
_cell_measurement_theta_max     27.12
_cell_measurement_temperature     180(2)
_exptl_crystal_description     block
_exptl_crystal_colour     brown
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.802
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     439
_exptl_absorpt_coefficient_mu     1.214
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2010)'
_exptl_absorpt_correction_T_min     0.7933
_exptl_absorpt_correction_T_max     0.8388
_exptl_special_details     ?
_diffrn_ambient_temperature     180(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     6133
_diffrn_reflns_av_R_equivalents     0.0269
_diffrn_reflns_av_sigmaI/netI     0.0398
_diffrn_reflns_theta_min     2.05
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     12
_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     3175
_reflns_number_gt     2784
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0337
_refine_ls_R_factor_gt     0.0279
_refine_ls_wR_factor_gt     0.0726
_refine_ls_wR_factor_ref     0.0775
_refine_ls_goodness_of_fit_ref     1.091
_refine_ls_restrained_S_all     1.091
_refine_ls_number_reflns     3175
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0226P)²+1.1880P] 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     0.845
_refine_diff_density_min     -0.755
_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'
    'F' 'F' 0.0171 0.0103
                         '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'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ru' 'Ru' -1.2594 0.8363
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2010)'
_computing_cell_refinement     'SAINT (Bruker, 2010)'
_computing_data_reduction     'SAINT (Bruker, 2010)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (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
    P P1 0.0000 0.5000 0.0000 0.0346(3) Uani d S 1 2 . .
    Ru Ru1 0.47865(3) 0.38173(3) 0.45928(2) 0.02328(10) Uani d . 1 1 . .
    O O1 0.7543(3) 0.4309(2) 0.5531(2) 0.0269(5) Uani d . 1 1 . .
    O O2 0.7964(3) 0.6638(2) 0.6343(2) 0.0270(5) Uani d . 1 1 . .
    O O3 0.5095(3) 0.3989(2) 0.2954(2) 0.0271(5) Uani d . 1 1 . .
    O O4 0.5481(3) 0.6314(2) 0.3736(2) 0.0270(5) Uani d . 1 1 . .
    N N1 0.4058(4) 0.1379(3) 0.3754(3) 0.0256(6) Uani d . 1 1 . .
    N N2 -0.0128(5) -0.2151(4) 0.4373(4) 0.0600(10) Uani d . 1 1 . .
    C C1 0.8583(4) 0.5624(4) 0.6211(3) 0.0274(7) Uani d . 1 1 . .
    C C2 1.0631(4) 0.6004(4) 0.6875(4) 0.0359(8) Uani d . 1 1 . .
    H H2A 1.1126 0.6717 0.7792 0.054 Uiso calc R 1 1 . .
    H H2B 1.1218 0.6405 0.6364 0.054 Uiso calc R 1 1 . .
    H H2C 1.0893 0.5140 0.6906 0.054 Uiso calc R 1 1 . .
    C C3 0.5368(4) 0.5203(4) 0.2848(3) 0.0272(7) Uani d . 1 1 . .
    C C4 0.5549(5) 0.5324(4) 0.1623(4) 0.0373(8) Uani d . 1 1 . .
    H H4A 0.6669 0.6146 0.1884 0.056 Uiso calc R 1 1 . .
    H H4B 0.4457 0.5463 0.1073 0.056 Uiso calc R 1 1 . .
    H H4C 0.5640 0.4443 0.1104 0.056 Uiso calc R 1 1 . .
    C C5 0.2756(5) 0.0610(4) 0.4029(4) 0.0345(8) Uani d . 1 1 . .
    H H5A 0.2130 0.1083 0.4463 0.041 Uiso calc R 1 1 . .
    C C6 0.2307(4) -0.0857(4) 0.3693(4) 0.0324(7) Uani d . 1 1 . .
    C C7 0.3223(5) -0.1549(4) 0.3063(4) 0.0347(8) Uani d . 1 1 . .
    H H7A 0.2967 -0.2547 0.2849 0.042 Uiso calc R 1 1 . .
    C C8 0.4511(5) -0.0752(4) 0.2759(4) 0.0391(8) Uani d . 1 1 . .
    H H8A 0.5140 -0.1197 0.2307 0.047 Uiso calc R 1 1 . .
    C C9 0.4882(5) 0.0701(4) 0.3115(4) 0.0341(8) Uani d . 1 1 . .
    H H9A 0.5768 0.1239 0.2891 0.041 Uiso calc R 1 1 . .
    C C10 0.0933(5) -0.1605(4) 0.4058(4) 0.0411(9) Uani d . 1 1 . .
    F F1 -0.0541(3) 0.6132(3) 0.0917(2) 0.0518(6) Uani d . 1 1 . .
    F F2 0.1696(3) 0.6283(3) 0.0146(2) 0.0474(6) Uani d . 1 1 . .
    F F3 0.1334(3) 0.4879(3) 0.1314(2) 0.0485(6) Uani d . 1 1 . .
    Cl Cl1A 0.242(4) 0.032(3) 0.9565(15) 0.163(4) Uani d P 0.51(6) 1 A 1
    C C11A 0.056(5) 0.077(4) 1.010(4) 0.108(10) Uani d P 0.51(6) 1 . 1
    H H11A 0.1094 0.1457 1.1040 0.129 Uiso calc PR 0.51(6) 1 A 1
    H H11B -0.0193 0.1142 0.9496 0.129 Uiso calc PR 0.51(6) 1 A 1
    Cl Cl1B 0.191(4) 0.0453(18) 0.914(4) 0.152(7) Uani d P 0.49(6) 1 A 2
    C C11B 0.013(10) -0.052(7) 0.969(5) 0.21(3) Uani d P 0.49(6) 1 . 2
    H H11C -0.1020 -0.1225 0.8912 0.246 Uiso calc PR 0.49(6) 1 A 2
    H H11D 0.0663 -0.0995 1.0277 0.246 Uiso calc PR 0.49(6) 1 A 2
_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
    P1 F1 2_565 1.598(2) ?
    P1 F1 . 1.598(2) ?
    P1 F2 . 1.599(2) ?
    P1 F2 2_565 1.599(2) ?
    P1 F3 . 1.600(2) ?
    P1 F3 2_565 1.600(2) ?
    Ru1 O3 . 2.012(2) ?
    Ru1 O1 . 2.015(2) ?
    Ru1 O2 2_666 2.016(2) ?
    Ru1 O4 2_666 2.023(2) ?
    Ru1 Ru1 2_666 2.2702(6) ?
    Ru1 N1 . 2.295(3) ?
    O1 C1 . 1.273(4) ?
    O2 C1 . 1.270(4) ?
    O2 Ru1 2_666 2.016(2) ?
    O3 C3 . 1.273(4) ?
    O4 C3 . 1.272(4) ?
    O4 Ru1 2_666 2.023(2) ?
    N1 C9 . 1.323(4) ?
    N1 C5 . 1.345(4) ?
    N2 C10 . 1.130(5) ?
    C1 C2 . 1.491(4) ?
    C2 H2A . 0.9800 ?
    C2 H2B . 0.9800 ?
    C2 H2C . 0.9800 ?
    C3 C4 . 1.485(4) ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    C5 C6 . 1.387(5) ?
    C5 H5A . 0.9500 ?
    C6 C7 . 1.387(5) ?
    C6 C10 . 1.447(5) ?
    C7 C8 . 1.373(5) ?
    C7 H7A . 0.9500 ?
    C8 C9 . 1.378(5) ?
    C8 H8A . 0.9500 ?
    C9 H9A . 0.9500 ?
    Cl1A C11A . 1.93(4) ?
    C11A C11A 2_557 1.56(7) ?
    C11A H11A . 0.9900 ?
    C11A H11B . 0.9900 ?
    Cl1B C11B . 1.93(8) ?
    C11B C11B 2_557 1.22(11) ?
    C11B H11C . 0.9900 ?
    C11B H11D . 0.9900 ?
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
    F1 P1 F1 2_565 . 180.00(16) ?
    F1 P1 F2 2_565 . 89.90(12) ?
    F1 P1 F2 . . 90.10(12) ?
    F1 P1 F2 2_565 2_565 90.11(12) ?
    F1 P1 F2 . 2_565 89.89(12) ?
    F2 P1 F2 . 2_565 180.0 ?
    F1 P1 F3 2_565 . 90.18(13) ?
    F1 P1 F3 . . 89.82(13) ?
    F2 P1 F3 . . 89.81(12) ?
    F2 P1 F3 2_565 . 90.19(12) ?
    F1 P1 F3 2_565 2_565 89.82(13) ?
    F1 P1 F3 . 2_565 90.18(13) ?
    F2 P1 F3 . 2_565 90.19(12) ?
    F2 P1 F3 2_565 2_565 89.81(12) ?
    F3 P1 F3 . 2_565 180.0 ?
    O3 Ru1 O1 . . 89.72(9) ?
    O3 Ru1 O2 . 2_666 89.97(9) ?
    O1 Ru1 O2 . 2_666 178.99(9) ?
    O3 Ru1 O4 . 2_666 178.79(9) ?
    O1 Ru1 O4 . 2_666 89.53(9) ?
    O2 Ru1 O4 2_666 2_666 90.77(8) ?
    O3 Ru1 Ru1 . 2_666 90.35(7) ?
    O1 Ru1 Ru1 . 2_666 90.07(7) ?
    O2 Ru1 Ru1 2_666 2_666 88.97(6) ?
    O4 Ru1 Ru1 2_666 2_666 88.71(7) ?
    O3 Ru1 N1 . . 92.05(9) ?
    O1 Ru1 N1 . . 95.14(9) ?
    O2 Ru1 N1 2_666 . 85.83(9) ?
    O4 Ru1 N1 2_666 . 88.95(9) ?
    Ru1 Ru1 N1 2_666 . 174.27(7) ?
    C1 O1 Ru1 . . 118.3(2) ?
    C1 O2 Ru1 . 2_666 119.4(2) ?
    C3 O3 Ru1 . . 118.4(2) ?
    C3 O4 Ru1 . 2_666 119.5(2) ?
    C9 N1 C5 . . 118.7(3) ?
    C9 N1 Ru1 . . 125.8(2) ?
    C5 N1 Ru1 . . 115.4(2) ?
    O2 C1 O1 . . 123.2(3) ?
    O2 C1 C2 . . 118.0(3) ?
    O1 C1 C2 . . 118.8(3) ?
    C1 C2 H2A . . 109.5 ?
    C1 C2 H2B . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    C1 C2 H2C . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
    O4 C3 O3 . . 123.1(3) ?
    O4 C3 C4 . . 118.5(3) ?
    O3 C3 C4 . . 118.5(3) ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    N1 C5 C6 . . 121.5(3) ?
    N1 C5 H5A . . 119.3 ?
    C6 C5 H5A . . 119.3 ?
    C7 C6 C5 . . 119.4(3) ?
    C7 C6 C10 . . 122.2(3) ?
    C5 C6 C10 . . 118.4(3) ?
    C8 C7 C6 . . 118.1(3) ?
    C8 C7 H7A . . 120.9 ?
    C6 C7 H7A . . 120.9 ?
    C7 C8 C9 . . 119.4(3) ?
    C7 C8 H8A . . 120.3 ?
    C9 C8 H8A . . 120.3 ?
    N1 C9 C8 . . 122.8(3) ?
    N1 C9 H9A . . 118.6 ?
    C8 C9 H9A . . 118.6 ?
    N2 C10 C6 . . 177.9(4) ?
    C11A C11A Cl1A 2_557 . 97(3) ?
    C11A C11A H11A 2_557 . 112.3 ?
    Cl1A C11A H11A . . 112.3 ?
    C11A C11A H11B 2_557 . 112.3 ?
    Cl1A C11A H11B . . 112.3 ?
    H11A C11A H11B . . 109.9 ?
    C11B C11B Cl1B 2_557 . 99(9) ?
    C11B C11B H11C 2_557 . 111.9 ?
    Cl1B C11B H11C . . 111.9 ?
    C11B C11B H11D 2_557 . 111.9 ?
    Cl1B C11B H11D . . 111.9 ?
    H11C C11B H11D . . 109.6 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O3 Ru1 O1 C1 . . . . 90.1(2) ?
    O4 Ru1 O1 C1 2_666 . . . -88.9(2) ?
    Ru1 Ru1 O1 C1 2_666 . . . -0.2(2) ?
    N1 Ru1 O1 C1 . . . . -177.8(2) ?
    O1 Ru1 O3 C3 . . . . -91.2(2) ?
    O2 Ru1 O3 C3 2_666 . . . 87.8(2) ?
    Ru1 Ru1 O3 C3 2_666 . . . -1.2(2) ?
    N1 Ru1 O3 C3 . . . . 173.6(2) ?
    O3 Ru1 N1 C9 . . . . 41.4(3) ?
    O1 Ru1 N1 C9 . . . . -48.5(3) ?
    O2 Ru1 N1 C9 2_666 . . . 131.3(3) ?
    O4 Ru1 N1 C9 2_666 . . . -137.9(3) ?
    O3 Ru1 N1 C5 . . . . -143.1(2) ?
    O1 Ru1 N1 C5 . . . . 127.0(2) ?
    O2 Ru1 N1 C5 2_666 . . . -53.3(2) ?
    O4 Ru1 N1 C5 2_666 . . . 37.6(2) ?
    Ru1 O2 C1 O1 2_666 . . . -1.4(4) ?
    Ru1 O2 C1 C2 2_666 . . . 177.8(2) ?
    Ru1 O1 C1 O2 . . . . 1.0(4) ?
    Ru1 O1 C1 C2 . . . . -178.2(2) ?
    Ru1 O4 C3 O3 2_666 . . . -0.1(4) ?
    Ru1 O4 C3 C4 2_666 . . . 179.3(2) ?
    Ru1 O3 C3 O4 . . . . 1.0(4) ?
    Ru1 O3 C3 C4 . . . . -178.5(2) ?
    C9 N1 C5 C6 . . . . 1.9(5) ?
    Ru1 N1 C5 C6 . . . . -173.9(3) ?
    N1 C5 C6 C7 . . . . 0.2(5) ?
    N1 C5 C6 C10 . . . . 178.1(3) ?
    C5 C6 C7 C8 . . . . -2.0(5) ?
    C10 C6 C7 C8 . . . . -179.8(4) ?
    C6 C7 C8 C9 . . . . 1.6(5) ?
    C5 N1 C9 C8 . . . . -2.3(5) ?
    Ru1 N1 C9 C8 . . . . 173.0(3) ?
    C7 C8 C9 N1 . . . . 0.5(6) ?
data_global
_journal_date_recd_electronic     2011-09-14
_journal_date_accepted     2011-10-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     11
_journal_page_first     m1554
_journal_page_last     m1554
_journal_paper_category     QM
_journal_coeditor_code     NK2113
_publ_contact_author_name     'Manuel A.S. Aquino'
_publ_contact_author_address
;
Department of Chemistry, St. Francis Xavier University,
P.O. Box 5000, Antigonish, Nova Scotia, Canada B2G 2W5
;
_publ_contact_author_email     'maquino@stfx.ca'
_publ_contact_author_fax     '+902 867 6335'
_publ_contact_author_phone     '+902 867 6335'
_publ_section_title
;\
Tetra-μ-acetato-κ⁸O:O'-bis[(3-cyanopyridine-κN¹)\
ruthenium(II,III)](Ru---Ru) hexafluoridophosphate
1,2-dichloroethane monosolvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Minaker, Samuel A.' .
;
Department of Chemistry, St Francis Xavier University, PO Box 5000,
Antigonish, Nova Scotia, Canada B2G 2W5
;
    'Wang, Ruiyao' .
;
Department of Chemistry, Queen's University, Kingston, Ontario,
Canada K7L 3N6
;
    'Aquino, Manuel A.S.' .
;
Department of Chemistry, St Francis Xavier University, PO Box 5000,
Antigonish, Nova Scotia, Canada B2G 2W5
;
