#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:17:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/61/4346173.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_4346173
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                 112.5063(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.64542(12)
_cell_length_b                   29.8999(3)
_cell_length_c                   12.07078(16)
_cell_measurement_reflns_used    60374
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4880
_cell_measurement_theta_min      2.9040
_cell_volume                     3549.47(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            164653
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+1.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                4767
_reflns_number_total             5129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cosqbpyph.cif
_cod_data_source_block           cosqbpyph
_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        3549.47(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4346173
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 0.175097(4) 0.7500 0.02013(3) Uani 1 2 d S . .
O1 O 0.06502(5) 0.172861(16) 0.62604(5) 0.02264(10) Uani 1 1 d . . .
C1 C 0.02617(6) 0.13437(2) 0.56855(6) 0.01973(13) Uani 1 1 d . . .
N1 N -0.12819(6) 0.22381(2) 0.68483(5) 0.02586(13) Uani 1 1 d . . .
O2 O -0.12415(5) 0.130953(18) 0.66739(5) 0.02571(11) Uani 1 1 d . . .
C2 C -0.08298(6) 0.11198(2) 0.58749(6) 0.02100(13) Uani 1 1 d . . .
C3 C -0.14439(6) 0.07310(2) 0.52171(6) 0.02324(14) Uani 1 1 d . . .
C4 C -0.08864(7) 0.05771(3) 0.44183(7) 0.02602(15) Uani 1 1 d . . .
H4A H -0.1268 0.0318 0.3955 0.031 Uiso 1 1 calc R . .
C5 C 0.02197(7) 0.07881(3) 0.42663(6) 0.02593(15) Uani 1 1 d . . .
H5A H 0.0558 0.0663 0.3711 0.031 Uiso 1 1 calc R . .
C6 C 0.08385(6) 0.11707(2) 0.48930(6) 0.02134(13) Uani 1 1 d . . .
C7 C -0.26050(7) 0.04920(3) 0.54261(8) 0.03091(17) Uani 1 1 d . . .
C8 C -0.37831(9) 0.08163(4) 0.52655(14) 0.0594(3) Uani 1 1 d . . .
H8A H -0.4109 0.0945 0.4457 0.089 Uiso 1 1 calc R . .
H8B H -0.3465 0.1057 0.5860 0.089 Uiso 1 1 calc R . .
H8C H -0.4526 0.0654 0.5377 0.089 Uiso 1 1 calc R . .
C9 C -0.20759(9) 0.03026(3) 0.67078(8) 0.03984(19) Uani 1 1 d . . .
H9A H -0.1344 0.0088 0.6809 0.060 Uiso 1 1 calc R . .
H9B H -0.2819 0.0151 0.6847 0.060 Uiso 1 1 calc R . .
H9C H -0.1728 0.0547 0.7285 0.060 Uiso 1 1 calc R . .
C10 C -0.31724(8) 0.01036(3) 0.45388(9) 0.0387(2) Uani 1 1 d . . .
H10A H -0.2448 -0.0114 0.4642 0.058 Uiso 1 1 calc R . .
H10B H -0.3515 0.0219 0.3717 0.058 Uiso 1 1 calc R . .
H10C H -0.3915 -0.0042 0.4692 0.058 Uiso 1 1 calc R . .
C11 C 0.20959(6) 0.13869(3) 0.47949(6) 0.02392(14) Uani 1 1 d . . .
C12 C 0.32767(7) 0.13684(3) 0.60343(7) 0.03320(18) Uani 1 1 d . . .
H12A H 0.3020 0.1531 0.6620 0.050 Uiso 1 1 calc R . .
H12B H 0.4088 0.1506 0.5982 0.050 Uiso 1 1 calc R . .
H12C H 0.3472 0.1056 0.6288 0.050 Uiso 1 1 calc R . .
C13 C 0.18137(8) 0.18773(3) 0.43807(7) 0.03118(16) Uani 1 1 d . . .
H13A H 0.1048 0.1889 0.3603 0.047 Uiso 1 1 calc R . .
H13B H 0.2624 0.2005 0.4303 0.047 Uiso 1 1 calc R . .
H13C H 0.1590 0.2049 0.4972 0.047 Uiso 1 1 calc R . .
C14 C 0.25377(8) 0.11396(3) 0.38927(7) 0.03201(16) Uani 1 1 d . . .
H14A H 0.1817 0.1160 0.3091 0.048 Uiso 1 1 calc R . .
H14B H 0.2708 0.0825 0.4126 0.048 Uiso 1 1 calc R . .
H14C H 0.3371 0.1276 0.3884 0.048 Uiso 1 1 calc R . .
C15 C -0.26230(8) 0.21983(3) 0.62847(7) 0.03336(18) Uani 1 1 d . . .
H15A H -0.3012 0.1909 0.6074 0.040 Uiso 1 1 calc R . .
C16 C -0.34728(10) 0.25751(4) 0.59959(8) 0.0487(2) Uani 1 1 d . . .
H16A H -0.4429 0.2541 0.5596 0.058 Uiso 1 1 calc R . .
C17 C -0.29147(12) 0.29930(4) 0.62945(8) 0.0551(2) Uani 1 1 d . . .
H17A H -0.3481 0.3250 0.6102 0.066 Uiso 1 1 calc R . .
C18 C -0.15092(11) 0.30378(3) 0.68834(7) 0.0470(2) Uani 1 1 d U . .
H18A H -0.1097 0.3324 0.7085 0.056 Uiso 0.50 1 calc PR A 1
C19 C -0.07289(9) 0.26481(3) 0.71659(6) 0.03106(16) Uani 1 1 d . . .
C20 C -0.0677(2) 0.34408(6) 0.72175(18) 0.0626(4) Uani 0.50 1 d PU . 2
H20A H -0.1125 0.3722 0.7021 0.075 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
O2 Co1 O2 89.83(3) . 2_556
O2 Co1 O1 89.94(2) . 2_556
O2 Co1 O1 87.16(2) 2_556 2_556
O2 Co1 O1 87.17(2) . .
O2 Co1 O1 89.94(2) 2_556 .
O1 Co1 O1 175.91(3) 2_556 .
O2 Co1 N1 94.01(2) . .
O2 Co1 N1 172.31(2) 2_556 .
O1 Co1 N1 86.18(2) 2_556 .
O1 Co1 N1 96.90(2) . .
O2 Co1 N1 172.31(2) . 2_556
O2 Co1 N1 94.01(2) 2_556 2_556
O1 Co1 N1 96.90(2) 2_556 2_556
O1 Co1 N1 86.18(2) . 2_556
N1 Co1 N1 82.98(4) . 2_556
C1 O1 Co1 108.19(4) . .
O1 C1 C6 122.76(6) . .
O1 C1 C2 115.58(6) . .
C6 C1 C2 121.61(6) . .
C15 N1 C19 119.46(7) . .
C15 N1 Co1 126.11(6) . .
C19 N1 Co1 113.76(5) . .
C2 O2 Co1 109.09(4) . .
O2 C2 C3 123.12(6) . .
O2 C2 C1 115.39(6) . .
C3 C2 C1 121.45(7) . .
C4 C3 C2 115.58(7) . .
C4 C3 C7 123.11(7) . .
C2 C3 C7 121.26(7) . .
C3 C4 C5 122.86(7) . .
C6 C5 C4 122.90(7) . .
C5 C6 C1 115.47(6) . .
C5 C6 C11 123.45(7) . .
C1 C6 C11 121.03(6) . .
C3 C7 C9 109.27(6) . .
C3 C7 C8 110.86(7) . .
C9 C7 C8 109.02(9) . .
C3 C7 C10 111.38(7) . .
C9 C7 C10 108.52(7) . .
C8 C7 C10 107.73(7) . .
C6 C11 C14 111.51(6) . .
C6 C11 C13 111.04(6) . .
C14 C11 C13 107.66(6) . .
C6 C11 C12 108.76(6) . .
C14 C11 C12 108.31(6) . .
C13 C11 C12 109.51(6) . .
N1 C15 C16 121.26(9) . .
C17 C16 C15 119.55(9) . .
C16 C17 C18 119.57(9) . .
C19 C18 C17 117.78(9) . .
C19 C18 C20 112.37(12) . .
C17 C18 C20 129.78(11) . .
N1 C19 C18 122.32(8) . .
N1 C19 C19 114.55(4) . 2_556
C18 C19 C19 123.12(6) . 2_556
C20 C20 C18 124.27(9) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.8639(5) .
Co1 O2 1.8639(5) 2_556
Co1 O1 1.8749(6) 2_556
Co1 O1 1.8750(6) .
Co1 N1 1.9443(6) .
Co1 N1 1.9444(6) 2_556
O1 C1 1.3256(8) .
C1 C6 1.4176(10) .
C1 C2 1.4331(9) .
N1 C15 1.3310(10) .
N1 C19 1.3504(10) .
O2 C2 1.3296(9) .
C2 C3 1.4185(10) .
C3 C4 1.3898(11) .
C3 C7 1.5299(11) .
C4 C5 1.4083(11) .
C5 C6 1.3906(10) .
C6 C11 1.5312(10) .
C7 C9 1.5377(13) .
C7 C8 1.5378(12) .
C7 C10 1.5380(12) .
C11 C14 1.5317(11) .
C11 C13 1.5412(11) .
C11 C12 1.5433(10) .
C15 C16 1.4028(13) .
C16 C17 1.3712(16) .
C17 C18 1.3956(16) .
C18 C19 1.3955(12) .
C18 C20 1.458(2) .
C19 C19 1.4493(16) 2_556
C20 C20 1.338(5) 2_556
