##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-07-10
_journal_date_accepted     2008-07-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      8
_journal_page_first     m1077
_journal_page_last     m1077
_journal_paper_category     QM
_journal_coeditor_code     BX2160
_publ_contact_author_name     'Professor Liu, Ying'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
_publ_contact_author_email     yllctu@yahoo.com.cn
_publ_contact_author_fax     '0086-635-8230684'
_publ_contact_author_phone     '0086-635-8428220'
_publ_section_title
;\
Bis(pentane-2,4-dionato-κ²O,O')bis[4,4,5,5-tetramethyl-2-(4-\
pyridyl)imidazoline-1-oxyl 3-oxide-κN²]manganese(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Liu, Ying'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
    'Zhang, Xianxi'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
    'Xue, Zechun'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
    'He, Qingpeng'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
    'Zhang, Yu'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Bis(pentane-2,4-dionato-κ²O,O')bis[4,4,5,5-tetramethyl-2-(4-
pyridyl)imidazoline-1-oxyl 3-oxide-\kN²]manganese(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C34 H46 Mn N6 O8'
_chemical_formula_sum     'C34 H46 Mn N6 O8'
_chemical_formula_iupac     '[Mn (C5 H7 O2)2 (C12 H16 N3 O2)2]'
_chemical_formula_weight     721.71
_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     7.107(2)
_cell_length_b     10.018(2)
_cell_length_c     12.786(2)
_cell_angle_alpha     98.16(3)
_cell_angle_beta     103.20(3)
_cell_angle_gamma     92.76(3)
_cell_volume     874.3(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     3371
_cell_measurement_theta_min     3.02
_cell_measurement_theta_max     26.05
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     pink
_exptl_crystal_size_max     0.39
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     1.371
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     381
_exptl_absorpt_coefficient_mu     0.437
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.8482
_exptl_absorpt_correction_T_max     0.9295
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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 area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6447
_diffrn_reflns_av_R_equivalents     0.0331
_diffrn_reflns_av_sigmaI/netI     0.0581
_diffrn_reflns_theta_min     3.02
_diffrn_reflns_theta_max     26.05
_diffrn_reflns_theta_full     26.05
_diffrn_measured_fraction_theta_max     0.973
_diffrn_measured_fraction_theta_full     0.973
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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     3371
_reflns_number_gt     2590
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0573
_refine_ls_R_factor_gt     0.0405
_refine_ls_wR_factor_gt     0.1030
_refine_ls_wR_factor_ref     0.1141
_refine_ls_goodness_of_fit_ref     1.003
_refine_ls_restrained_S_all     1.003
_refine_ls_number_reflns     3371
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                'calc w = 1/[σ²(Fo²)+(0.066P)²] 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     0.562
_refine_diff_density_min     -0.500
_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'
    'Mn' 'Mn' 0.3368 0.7283
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (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_disorder_assembly
    _atom_site_disorder_group
    Mn Mn1 0.0000 0.0000 0.0000 0.0281(7) Uani d S 1 . .
    C C1 -0.1322(4) 0.3856(3) 0.1293(2) 0.0310(6) Uani d . 1 . .
    H H1A -0.2696 0.3835 0.1006 0.046 Uiso calc R 1 . .
    H H1B -0.0731 0.4742 0.1305 0.046 Uiso calc R 1 . .
    H H1C -0.1069 0.3644 0.2019 0.046 Uiso calc R 1 . .
    C C2 -0.0486(3) 0.2828(2) 0.05829(19) 0.0231(5) Uani d . 1 . .
    C C3 0.1138(4) 0.3209(3) 0.0230(2) 0.0257(6) Uani d . 1 . .
    H H3 0.1665 0.4100 0.0456 0.031 Uiso calc R 1 . .
    C C4 0.2049(3) 0.2369(2) -0.0433(2) 0.0241(6) Uani d . 1 . .
    C C5 0.3726(4) 0.2934(3) -0.0814(2) 0.0327(6) Uani d . 1 . .
    H H5A 0.4879 0.2528 -0.0507 0.049 Uiso calc R 1 . .
    H H5B 0.3914 0.3896 -0.0585 0.049 Uiso calc R 1 . .
    H H5C 0.3458 0.2740 -0.1593 0.049 Uiso calc R 1 . .
    C C6 0.1702(3) 0.1166(2) 0.23876(19) 0.0219(5) Uani d . 1 . .
    H H6 0.0386 0.1239 0.2339 0.026 Uiso calc R 1 . .
    C C7 0.2971(3) 0.1613(2) 0.3372(2) 0.0220(5) Uani d . 1 . .
    H H7 0.2520 0.1980 0.3969 0.026 Uiso calc R 1 . .
    C C8 0.5527(4) 0.0957(3) 0.2535(2) 0.0243(6) Uani d . 1 . .
    H H8 0.6833 0.0870 0.2560 0.029 Uiso calc R 1 . .
    C C9 0.4137(3) 0.0539(2) 0.1579(2) 0.0229(5) Uani d . 1 . .
    H H9 0.4544 0.0177 0.0964 0.027 Uiso calc R 1 . .
    C C10 0.4945(3) 0.1510(2) 0.3462(2) 0.0214(5) Uani d . 1 . .
    C C11 0.6317(3) 0.1984(3) 0.45046(19) 0.0220(5) Uani d . 1 . .
    C C12 0.7429(3) 0.2985(3) 0.63433(19) 0.0228(5) Uani d . 1 . .
    C C13 0.9183(3) 0.2690(2) 0.58648(18) 0.0206(5) Uani d . 1 . .
    C C14 1.0771(3) 0.3830(3) 0.6102(2) 0.0254(6) Uani d . 1 . .
    H H14A 1.1718 0.3589 0.5696 0.038 Uiso calc R 1 . .
    H H14B 1.1380 0.3985 0.6866 0.038 Uiso calc R 1 . .
    H H14C 1.0221 0.4638 0.5896 0.038 Uiso calc R 1 . .
    C C15 1.0021(4) 0.1370(3) 0.6128(2) 0.0248(6) Uani d . 1 . .
    H H15A 0.8995 0.0657 0.5955 0.037 Uiso calc R 1 . .
    H H15B 1.0644 0.1474 0.6888 0.037 Uiso calc R 1 . .
    H H15C 1.0952 0.1146 0.5706 0.037 Uiso calc R 1 . .
    C C16 0.7505(4) 0.2552(3) 0.7443(2) 0.0304(6) Uani d . 1 . .
    H H16A 0.6337 0.2761 0.7667 0.046 Uiso calc R 1 . .
    H H16B 0.8603 0.3025 0.7970 0.046 Uiso calc R 1 . .
    H H16C 0.7622 0.1595 0.7388 0.046 Uiso calc R 1 . .
    C C17 0.6888(4) 0.4436(3) 0.6351(2) 0.0320(6) Uani d . 1 . .
    H H17A 0.6873 0.4698 0.5656 0.048 Uiso calc R 1 . .
    H H17B 0.7823 0.5025 0.6907 0.048 Uiso calc R 1 . .
    H H17C 0.5626 0.4502 0.6496 0.048 Uiso calc R 1 . .
    N N1 0.5857(3) 0.2135(2) 0.54865(16) 0.0248(5) Uani d . 1 . .
    N N2 0.8187(3) 0.2418(2) 0.46656(16) 0.0217(5) Uani d . 1 . .
    N N3 0.2243(3) 0.06280(19) 0.14902(16) 0.0206(4) Uani d . 1 . .
    O O1 0.1568(2) 0.11188(17) -0.07682(13) 0.0249(4) Uani d . 1 . .
    O O2 -0.1367(2) 0.16521(17) 0.03802(13) 0.0245(4) Uani d . 1 . .
    O O3 0.4265(2) 0.1723(2) 0.56890(14) 0.0353(5) Uani d . 1 . .
    O O4 0.9121(2) 0.25076(18) 0.39302(14) 0.0274(4) Uani d . 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
    Mn1 O2 2 2.0151(17) y
    Mn1 O2 . 2.0151(17) ?
    Mn1 O1 2 2.0386(17) y
    Mn1 O1 . 2.0386(17) y
    Mn1 N3 2 2.178(2) y
    Mn1 N3 . 2.178(2) y
    C1 C2 . 1.509(3) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 O2 . 1.271(3) ?
    C2 C3 . 1.388(4) ?
    C3 C4 . 1.395(4) ?
    C3 H3 . 0.9300 ?
    C4 O1 . 1.268(3) ?
    C4 C5 . 1.502(3) ?
    C5 H5A . 0.9600 ?
    C5 H5B . 0.9600 ?
    C5 H5C . 0.9600 ?
    C6 N3 . 1.342(3) ?
    C6 C7 . 1.372(3) ?
    C6 H6 . 0.9300 ?
    C7 C10 . 1.391(3) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.382(3) ?
    C8 C10 . 1.394(3) ?
    C8 H8 . 0.9300 ?
    C9 N3 . 1.333(3) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.461(3) ?
    C11 N2 . 1.339(3) ?
    C11 N1 . 1.358(3) ?
    C12 N1 . 1.503(3) ?
    C12 C16 . 1.520(3) ?
    C12 C17 . 1.520(3) ?
    C12 C13 . 1.533(3) ?
    C13 N2 . 1.514(3) ?
    C13 C14 . 1.513(3) ?
    C13 C15 . 1.526(3) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
    C17 H17A . 0.9600 ?
    C17 H17B . 0.9600 ?
    C17 H17C . 0.9600 ?
    N1 O3 . 1.279(3) ?
    N2 O4 . 1.279(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
    O2 Mn1 O2 2 . 180.00(10) y
    O2 Mn1 O1 2 2 89.02(7) y
    O2 Mn1 O1 . 2 90.98(7) y
    O2 Mn1 O1 2 . 90.98(7) y
    O2 Mn1 O1 . . 89.02(7) y
    O1 Mn1 O1 2 . 180.00(9) y
    O2 Mn1 N3 2 2 89.00(7) y
    O2 Mn1 N3 . 2 91.00(7) y
    O1 Mn1 N3 2 2 88.10(7) y
    O1 Mn1 N3 . 2 91.90(7) y
    O2 Mn1 N3 2 . 91.00(7) y
    O2 Mn1 N3 . . 89.00(7) y
    O1 Mn1 N3 2 . 91.90(7) y
    O1 Mn1 N3 . . 88.10(7) y
    N3 Mn1 N3 2 . 180.00(8) y
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O2 C2 C3 . . 126.0(2) ?
    O2 C2 C1 . . 114.5(2) ?
    C3 C2 C1 . . 119.5(2) ?
    C4 C3 C2 . . 125.6(2) ?
    C4 C3 H3 . . 117.2 ?
    C2 C3 H3 . . 117.2 ?
    O1 C4 C3 . . 125.0(2) ?
    O1 C4 C5 . . 114.8(2) ?
    C3 C4 C5 . . 120.1(2) ?
    C4 C5 H5A . . 109.5 ?
    C4 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C4 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    N3 C6 C7 . . 124.0(2) ?
    N3 C6 H6 . . 118.0 ?
    C7 C6 H6 . . 118.0 ?
    C6 C7 C10 . . 118.9(2) ?
    C6 C7 H7 . . 120.5 ?
    C10 C7 H7 . . 120.5 ?
    C9 C8 C10 . . 119.1(2) ?
    C9 C8 H8 . . 120.5 ?
    C10 C8 H8 . . 120.5 ?
    N3 C9 C8 . . 123.4(2) ?
    N3 C9 H9 . . 118.3 ?
    C8 C9 H9 . . 118.3 ?
    C7 C10 C8 . . 117.7(2) ?
    C7 C10 C11 . . 119.6(2) ?
    C8 C10 C11 . . 122.7(2) ?
    N2 C11 N1 . . 108.0(2) ?
    N2 C11 C10 . . 127.1(2) ?
    N1 C11 C10 . . 124.8(2) ?
    N1 C12 C16 . . 109.9(2) ?
    N1 C12 C17 . . 105.8(2) ?
    C16 C12 C17 . . 110.7(2) ?
    N1 C12 C13 . . 99.99(19) ?
    C16 C12 C13 . . 115.7(2) ?
    C17 C12 C13 . . 113.8(2) ?
    N2 C13 C14 . . 110.88(19) ?
    N2 C13 C15 . . 105.76(19) ?
    C14 C13 C15 . . 110.9(2) ?
    N2 C13 C12 . . 99.71(17) ?
    C14 C13 C12 . . 115.9(2) ?
    C15 C13 C12 . . 112.7(2) ?
    C13 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C13 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C13 C15 H15A . . 109.5 ?
    C13 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C13 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C12 C16 H16A . . 109.5 ?
    C12 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C12 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    C12 C17 H17A . . 109.5 ?
    C12 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C12 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    O3 N1 C11 . . 127.0(2) ?
    O3 N1 C12 . . 121.8(2) ?
    C11 N1 C12 . . 111.0(2) ?
    O4 N2 C11 . . 126.4(2) ?
    O4 N2 C13 . . 121.89(18) ?
    C11 N2 C13 . . 111.45(18) ?
    C9 N3 C6 . . 116.9(2) ?
    C9 N3 Mn1 . . 124.82(16) ?
    C6 N3 Mn1 . . 118.27(16) ?
    C4 O1 Mn1 . . 121.54(16) ?
    C2 O2 Mn1 . . 121.01(16) ?
