#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:18:03 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/61/4346175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4346175
loop_
_publ_author_name
'Bubnov, Michael P.'
'Skorodumova, Nina A.'
'Arapova, Alla V.'
'Smirnova, Natalia N.'
'Samsonov, Maxim A.'
'Fukin, Georgy K.'
'Cherkasov, Vladimir K.'
'Abakumov, Gleb A.'
_publ_section_title
;
 Lattice-Modulated Phase Transition Coupled with Redox-Isomeric
 Interconversion of o-Semiquinone-Catecholato into Bis(o-semiquinonato)
 Cobalt Complexes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7767
_journal_page_last               7773
_journal_paper_doi               10.1021/acs.inorgchem.5b00716
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C39 H48 Co N2 O4'
_chemical_formula_weight         667.72
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.365(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7557(5)
_cell_length_b                   31.4355(10)
_cell_length_c                   12.3761(7)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    375(2)
_cell_measurement_theta_max      32.4962
_cell_measurement_theta_min      3.1618
_cell_volume                     3781.1(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      375(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38693
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9079
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1020P)²+0.2974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                2566
_reflns_number_total             5495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cosqbpyph8.cif
_cod_data_source_block           cosqbpyph8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3781.1(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4346175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.167993(13) 0.7500 0.08628(14) Uani 1 2 d S . .
O1 O 0.07954(15) 0.16175(5) 0.62955(14) 0.0942(5) Uani 1 1 d . . .
C1 C 0.03406(19) 0.12921(7) 0.56139(18) 0.0753(6) Uani 1 1 d . . .
N1 N -0.1357(2) 0.21984(6) 0.68590(17) 0.0974(6) Uani 1 1 d . . .
O2 O -0.13000(14) 0.12395(5) 0.63651(16) 0.0990(5) Uani 1 1 d . . .
C2 C -0.08504(19) 0.10738(6) 0.56626(19) 0.0775(6) Uani 1 1 d . . .
C3 C -0.1418(2) 0.07047(7) 0.4948(2) 0.0826(6) Uani 1 1 d . . .
C4 C -0.0830(2) 0.05844(8) 0.4234(2) 0.0991(8) Uani 1 1 d . . .
H4A H -0.1194 0.0350 0.3742 0.119 Uiso 1 1 calc R . .
C5 C 0.0311(2) 0.07932(8) 0.4186(2) 0.0974(7) Uani 1 1 d . . .
H5A H 0.0662 0.0685 0.3675 0.117 Uiso 1 1 calc R . .
C6 C 0.09217(19) 0.11429(7) 0.48458(19) 0.0806(6) Uani 1 1 d . . .
C7 C -0.2621(2) 0.04642(9) 0.5040(3) 0.1052(9) Uani 1 1 d U . .
C8 C -0.3857(3) 0.07605(11) 0.4708(4) 0.1596(16) Uani 1 1 d . . .
H8A H -0.4094 0.0879 0.3929 0.239 Uiso 1 1 calc R . .
H8B H -0.3628 0.0986 0.5285 0.239 Uiso 1 1 calc R . .
H8C H -0.4624 0.0603 0.4701 0.239 Uiso 1 1 calc R . .
C9 C -0.2162(3) 0.03004(10) 0.6312(3) 0.1371(11) Uani 1 1 d . . .
H9A H -0.1321 0.0143 0.6547 0.206 Uiso 1 1 calc R . .
H9B H -0.2861 0.0118 0.6345 0.206 Uiso 1 1 calc R . .
H9C H -0.2016 0.0537 0.6844 0.206 Uiso 1 1 calc R . .
C10 C -0.3071(3) 0.00809(10) 0.4173(3) 0.1427(13) Uani 1 1 d U . .
H10A H -0.2307 -0.0109 0.4364 0.214 Uiso 1 1 calc R . .
H10B H -0.3376 0.0180 0.3367 0.214 Uiso 1 1 calc R . .
H10C H -0.3811 -0.0066 0.4251 0.214 Uiso 1 1 calc R . .
C11 C 0.2186(2) 0.13671(9) 0.4826(2) 0.0972(8) Uani 1 1 d . . .
C12 C 0.3393(3) 0.13225(12) 0.6065(3) 0.1381(13) Uani 1 1 d . . .
H12A H 0.3177 0.1467 0.6647 0.207 Uiso 1 1 calc R . .
H12B H 0.4203 0.1446 0.6053 0.207 Uiso 1 1 calc R . .
H12C H 0.3555 0.1027 0.6270 0.207 Uiso 1 1 calc R . .
C13 C 0.1873(3) 0.18329(9) 0.4472(3) 0.1251(10) Uani 1 1 d . . .
H13A H 0.1105 0.1851 0.3700 0.188 Uiso 1 1 calc R . .
H13B H 0.2663 0.1964 0.4441 0.188 Uiso 1 1 calc R . .
H13C H 0.1654 0.1977 0.5052 0.188 Uiso 1 1 calc R . .
C14 C 0.2603(3) 0.11534(11) 0.3904(3) 0.1391(11) Uani 1 1 d . . .
H14A H 0.1870 0.1184 0.3117 0.209 Uiso 1 1 calc R . .
H14B H 0.2779 0.0857 0.4091 0.209 Uiso 1 1 calc R . .
H14C H 0.3419 0.1287 0.3932 0.209 Uiso 1 1 calc R . .
C15 C -0.2696(3) 0.21736(10) 0.6301(3) 0.1215(10) Uani 1 1 d U . .
H15A H -0.3102 0.1906 0.6106 0.146 Uiso 1 1 calc R . .
C16 C -0.3554(4) 0.25380(11) 0.5982(3) 0.1440(11) Uani 1 1 d U . .
H16A H -0.4507 0.2519 0.5577 0.173 Uiso 1 1 calc R . .
C17 C -0.2886(4) 0.29188(11) 0.6310(3) 0.1455(11) Uani 1 1 d U . .
H17A H -0.3421 0.3164 0.6123 0.175 Uiso 1 1 calc R . .
C18 C -0.1544(4) 0.29650(10) 0.6870(3) 0.1269(9) Uani 1 1 d U . .
H18A H -0.1138 0.3233 0.7055 0.152 Uiso 0.50 1 calc PR A 1
C19 C -0.0730(3) 0.25814(8) 0.7186(2) 0.1013(7) Uani 1 1 d U . .
C20 C -0.0585(7) 0.33116(17) 0.7259(6) 0.130(2) Uani 0.50 1 d PU . 2
H20A H -0.0984 0.3580 0.7089 0.156 Uiso 0.50 1 calc PR . 2
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 168.85(9) . 2_556
O1 Co1 O2 78.94(6) . .
O1 Co1 O2 93.44(7) 2_556 .
O1 Co1 O2 93.44(7) . 2_556
O1 Co1 O2 78.94(6) 2_556 2_556
O2 Co1 O2 94.52(9) . 2_556
O1 Co1 N1 103.99(7) . .
O1 Co1 N1 84.77(7) 2_556 .
O2 Co1 N1 96.08(7) . .
O2 Co1 N1 161.04(8) 2_556 .
O1 Co1 N1 84.76(7) . 2_556
O1 Co1 N1 103.99(7) 2_556 2_556
O2 Co1 N1 161.04(8) . 2_556
O2 Co1 N1 96.08(7) 2_556 2_556
N1 Co1 N1 78.42(11) . 2_556
C1 O1 Co1 113.58(14) . .
O1 C1 C6 123.34(19) . .
O1 C1 C2 115.9(2) . .
C6 C1 C2 120.75(19) . .
C15 N1 C19 120.4(2) . .
C15 N1 Co1 125.67(19) . .
C19 N1 Co1 113.55(16) . .
C2 O2 Co1 113.51(13) . .
O2 C2 C3 124.7(2) . .
O2 C2 C1 115.31(18) . .
C3 C2 C1 120.0(2) . .
C4 C3 C2 116.1(2) . .
C4 C3 C7 123.8(2) . .
C2 C3 C7 120.1(2) . .
C3 C4 C5 123.9(2) . .
C6 C5 C4 123.7(2) . .
C5 C6 C1 115.5(2) . .
C5 C6 C11 124.3(2) . .
C1 C6 C11 120.2(2) . .
C9 C7 C8 110.1(3) . .
C9 C7 C3 109.3(2) . .
C8 C7 C3 110.0(2) . .
C9 C7 C10 108.7(2) . .
C8 C7 C10 108.1(2) . .
C3 C7 C10 110.7(3) . .
C13 C11 C12 111.3(2) . .
C13 C11 C6 110.90(19) . .
C12 C11 C6 108.5(2) . .
C13 C11 C14 107.6(2) . .
C12 C11 C14 108.0(2) . .
C6 C11 C14 110.5(2) . .
N1 C15 C16 122.6(3) . .
C17 C16 C15 115.4(3) . .
C18 C17 C16 125.0(3) . .
C17 C18 C20 136.9(4) . .
C17 C18 C19 116.9(3) . .
C20 C18 C19 106.2(3) . .
N1 C19 C19 117.09(14) . 2_556
N1 C19 C18 119.7(2) . .
C19 C19 C18 123.22(17) 2_556 .
C20 C20 C18 130.6(3) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0213(18) .
Co1 O1 2.0213(18) 2_556
Co1 O2 2.0402(16) .
Co1 O2 2.0402(16) 2_556
Co1 N1 2.103(2) .
Co1 N1 2.103(2) 2_556
O1 C1 1.282(2) .
C1 C6 1.422(3) .
C1 C2 1.477(3) .
N1 C15 1.305(3) .
N1 C19 1.355(3) .
O2 C2 1.273(3) .
C2 C3 1.428(3) .
C3 C4 1.342(4) .
C3 C7 1.544(4) .
C4 C5 1.415(4) .
C5 C6 1.359(3) .
C6 C11 1.541(3) .
C7 C9 1.523(4) .
C7 C8 1.528(4) .
C7 C10 1.546(4) .
C11 C13 1.524(4) .
C11 C12 1.533(3) .
C11 C14 1.548(4) .
C15 C16 1.417(4) .
C16 C17 1.366(5) .
C17 C18 1.315(5) .
C18 C20 1.434(6) .
C18 C19 1.442(4) .
C19 C19 1.422(5) 2_556
C20 C20 1.138(13) 2_556
