#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:17:00 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/61/4346171.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_4346171
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            'C40 H48 Co N2 O4'
_chemical_formula_weight         679.73
_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                 113.438(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6356(6)
_cell_length_b                   30.7654(14)
_cell_length_c                   12.2285(8)
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      32.4363
_cell_measurement_theta_min      2.9240
_cell_volume                     3671.1(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      240(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36772
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0544
_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)+(0.0702P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3466
_reflns_number_total             5328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cophen3.cif
_cod_data_source_block           cophen3
_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_sg_symbol_H-M      C2/c
_cod_database_code               4346171
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
Co Co 0.0000 0.171942(9) 0.7500 0.03957(7) Uani 1 2 d S
O1 O 0.06192(9) 0.17005(3) 0.62592(9) 0.0425(2) Uani 1 1 d .
O2 O -0.12590(9) 0.12894(3) 0.66699(9) 0.0456(2) Uani 1 1 d .
N1 N -0.13142(12) 0.21932(4) 0.68433(10) 0.0467(3) Uani 1 1 d .
C1 C 0.02182(12) 0.13298(4) 0.56769(12) 0.0355(3) Uani 1 1 d .
C2 C -0.08631(12) 0.11075(4) 0.58659(12) 0.0370(3) Uani 1 1 d .
C3 C -0.14719(13) 0.07284(5) 0.52214(13) 0.0423(4) Uani 1 1 d .
C4 C -0.09270(15) 0.05862(5) 0.44278(14) 0.0500(4) Uani 1 1 d .
H4A H -0.1310 0.0338 0.3968 0.060 Uiso 1 1 calc R
C5 C 0.01665(14) 0.07935(5) 0.42743(14) 0.0494(4) Uani 1 1 d .
H5A H 0.0494 0.0675 0.3730 0.059 Uiso 1 1 calc R
C6 C 0.07812(12) 0.11646(5) 0.48886(12) 0.0384(3) Uani 1 1 d .
C7 C -0.26183(14) 0.04848(5) 0.54360(15) 0.0512(4) Uani 1 1 d U
C8 C -0.20473(17) 0.03020(6) 0.66953(16) 0.0668(5) Uani 1 1 d .
H8A H -0.1297 0.0105 0.6793 0.100 Uiso 1 1 calc R
H8B H -0.2764 0.0146 0.6832 0.100 Uiso 1 1 calc R
H8C H -0.1716 0.0538 0.7264 0.100 Uiso 1 1 calc R
C9 C -0.38111(15) 0.07939(6) 0.5288(2) 0.0753(6) Uani 1 1 d .
H9A H -0.4168 0.0916 0.4491 0.113 Uiso 1 1 calc R
H9B H -0.3487 0.1026 0.5869 0.113 Uiso 1 1 calc R
H9C H -0.4531 0.0634 0.5410 0.113 Uiso 1 1 calc R
C10 C -0.31738(17) 0.01114(7) 0.45585(18) 0.0785(6) Uani 1 1 d U
H10A H -0.2435 -0.0088 0.4640 0.118 Uiso 1 1 calc R
H10B H -0.3563 0.0225 0.3752 0.118 Uiso 1 1 calc R
H10C H -0.3877 -0.0041 0.4724 0.118 Uiso 1 1 calc R
C11 C 0.20483(13) 0.13782(5) 0.48003(13) 0.0454(4) Uani 1 1 d .
C12 C 0.24696(15) 0.11440(6) 0.38968(15) 0.0628(5) Uani 1 1 d .
H12A H 0.2648 0.0840 0.4118 0.094 Uiso 1 1 calc R
H12B H 0.3292 0.1277 0.3889 0.094 Uiso 1 1 calc R
H12C H 0.1736 0.1166 0.3110 0.094 Uiso 1 1 calc R
C13 C 0.32459(15) 0.13549(7) 0.60259(16) 0.0661(5) Uani 1 1 d .
H13A H 0.3450 0.1053 0.6259 0.099 Uiso 1 1 calc R
H13B H 0.2998 0.1505 0.6610 0.099 Uiso 1 1 calc R
H13C H 0.4047 0.1492 0.5984 0.099 Uiso 1 1 calc R
C14 C 0.17595(16) 0.18547(6) 0.43971(16) 0.0622(5) Uani 1 1 d .
H14A H 0.0974 0.1868 0.3640 0.093 Uiso 1 1 calc R
H14B H 0.2554 0.1977 0.4307 0.093 Uiso 1 1 calc R
H14C H 0.1569 0.2020 0.4990 0.093 Uiso 1 1 calc R
C15 C -0.26628(17) 0.21715(6) 0.62729(14) 0.0610(5) Uani 1 1 d .
H15A H -0.3084 0.1898 0.6065 0.073 Uiso 1 1 calc R
C16 C -0.3476(2) 0.25448(7) 0.59726(17) 0.0840(6) Uani 1 1 d .
H16A H -0.4432 0.2520 0.5572 0.101 Uiso 1 1 calc R
C17 C -0.2886(2) 0.29454(7) 0.62588(17) 0.0936(6) Uani 1 1 d U
H17A H -0.3434 0.3196 0.6047 0.112 Uiso 1 1 calc R
C18 C -0.1461(2) 0.29827(6) 0.68694(15) 0.0746(5) Uani 1 1 d U
C19 C -0.07231(16) 0.25905(5) 0.71651(13) 0.0539(4) Uani 1 1 d .
C20 C -0.0682(2) 0.33762(6) 0.72085(19) 0.0926(6) Uani 1 1 d U
H20A H -0.1146 0.3644 0.7015 0.111 Uiso 1 1 calc R
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
O2 Co O2 89.86(6) 2_556 .
O2 Co O1 86.85(4) 2_556 2_556
O2 Co O1 90.64(4) . 2_556
O2 Co O1 90.64(4) 2_556 .
O2 Co O1 86.85(4) . .
O1 Co O1 176.46(6) 2_556 .
O2 Co N1 172.14(5) 2_556 .
O2 Co N1 93.67(5) . .
O1 Co N1 86.10(5) 2_556 .
O1 Co N1 96.55(5) . .
O2 Co N1 93.67(5) 2_556 2_556
O2 Co N1 172.15(5) . 2_556
O1 Co N1 96.55(5) 2_556 2_556
O1 Co N1 86.10(5) . 2_556
N1 Co N1 83.72(7) . 2_556
C1 O1 Co 108.65(8) . .
C2 O2 Co 109.19(8) . .
C15 N1 C19 118.52(14) . .
C15 N1 Co 128.75(12) . .
C19 N1 Co 112.23(10) . .
O1 C1 C6 122.89(12) . .
O1 C1 C2 115.61(12) . .
C6 C1 C2 121.47(13) . .
O2 C2 C3 123.20(12) . .
O2 C2 C1 115.25(12) . .
C3 C2 C1 121.54(13) . .
C4 C3 C2 115.17(13) . .
C4 C3 C7 123.12(14) . .
C2 C3 C7 121.67(14) . .
C3 C4 C5 123.41(15) . .
C6 C5 C4 122.79(15) . .
C5 C6 C1 115.50(13) . .
C5 C6 C11 123.56(14) . .
C1 C6 C11 120.85(12) . .
C8 C7 C10 108.75(14) . .
C8 C7 C9 109.07(16) . .
C10 C7 C9 108.24(13) . .
C8 C7 C3 109.15(12) . .
C10 C7 C3 111.02(15) . .
C9 C7 C3 110.56(13) . .
C12 C11 C13 108.41(12) . .
C12 C11 C14 107.24(14) . .
C13 C11 C14 109.88(14) . .
C12 C11 C6 111.44(13) . .
C13 C11 C6 108.71(13) . .
C14 C11 C6 111.12(12) . .
N1 C15 C16 121.67(18) . .
C17 C16 C15 120.16(19) . .
C16 C17 C18 119.98(18) . .
C17 C18 C19 116.18(17) . .
C17 C18 C20 126.95(18) . .
C19 C18 C20 116.86(17) . .
N1 C19 C18 123.41(15) . .
N1 C19 C19 115.80(8) . 2_556
C18 C19 C19 120.79(10) . 2_556
C20 C20 C18 122.27(11) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O2 1.8689(10) 2_556
Co O2 1.8689(10) .
Co O1 1.8799(10) 2_556
Co O1 1.8799(11) .
Co N1 1.9572(12) .
Co N1 1.9572(12) 2_556
O1 C1 1.3222(16) .
O2 C2 1.3365(17) .
N1 C15 1.324(2) .
N1 C19 1.3591(19) .
C1 C6 1.416(2) .
C1 C2 1.4336(18) .
C2 C3 1.4123(19) .
C3 C4 1.384(2) .
C3 C7 1.540(2) .
C4 C5 1.403(2) .
C5 C6 1.380(2) .
C6 C11 1.5413(19) .
C7 C8 1.521(2) .
C7 C10 1.522(3) .
C7 C9 1.537(2) .
C11 C12 1.528(2) .
C11 C13 1.535(2) .
C11 C14 1.538(2) .
C15 C16 1.396(3) .
C16 C17 1.364(3) .
C17 C18 1.402(3) .
C18 C19 1.406(2) .
C18 C20 1.432(3) .
C19 C19 1.426(3) 2_556
C20 C20 1.339(4) 2_556
