#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/15/4341538.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_4341538
loop_
_publ_author_name
'Ovcharenko, Victor'
'Kuznetsova, Olga'
'Fursova, Elena'
'Romanenko, Galina'
'Polushkin, Alexey'
'Sagdeev, Renad'
_publ_section_title
;
 Redox-induced change in the ligand coordination mode.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10033
_journal_page_last               10035
_journal_paper_doi               10.1021/ic501787m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C46 H66 Co3 N6 O16'
_chemical_formula_weight         1135.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.429(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6968(14)
_cell_length_b                   9.6253(12)
_cell_length_c                   22.500(3)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.26
_cell_volume                     2720.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21386
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.3045
_exptl_absorpt_correction_T_min  0.2353
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0409
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3406
_reflns_number_total             6411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501787m_si_002.cif
_cod_data_source_block           910s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        2720.1(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4341538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.37082(3) 0.69682(5) 0.408629(15) 0.03483(13) Uani 1 1 d .
Co2 Co 0.5000 0.5000 0.5000 0.03415(17) Uani 1 2 d S
N1A N 0.21753(16) 0.7489(3) 0.39212(9) 0.0347(6) Uani 1 1 d .
O1A O -0.04284(16) 0.7249(3) 0.41591(10) 0.0844(10) Uani 1 1 d .
C1A C 0.1626(2) 0.7991(4) 0.33224(12) 0.0405(8) Uani 1 1 d .
O2A O 0.35308(13) 0.6129(2) 0.48499(7) 0.0375(5) Uani 1 1 d .
N2A N 0.04517(18) 0.7566(3) 0.39925(10) 0.0494(8) Uani 1 1 d .
C2A C 0.1576(3) 0.6762(4) 0.28965(12) 0.0592(10) Uani 1 1 d .
H2AA H 0.2290 0.6520 0.2828 0.089 Uiso 1 1 calc R
H2AB H 0.1149 0.7005 0.2517 0.089 Uiso 1 1 calc R
H2AC H 0.1257 0.5974 0.3072 0.089 Uiso 1 1 calc R
C3A C 0.2288(2) 0.9134(4) 0.31018(14) 0.0612(11) Uani 1 1 d .
H3AA H 0.2958 0.8752 0.3018 0.092 Uiso 1 1 calc R
H3AB H 0.2426 0.9848 0.3408 0.092 Uiso 1 1 calc R
H3AC H 0.1905 0.9537 0.2738 0.092 Uiso 1 1 calc R
N3A N 0.0163(2) 0.6084(3) 0.61653(11) 0.0567(8) Uani 1 1 d .
O3A O 0.03643(17) 0.5728(3) 0.66940(9) 0.0751(9) Uani 1 1 d .
O4A O -0.07310(18) 0.6371(4) 0.59234(10) 0.0937(11) Uani 1 1 d .
C4A C 0.0520(2) 0.8449(4) 0.34541(13) 0.0511(10) Uani 1 1 d .
C5A C -0.0430(2) 0.8134(5) 0.29806(13) 0.0731(13) Uani 1 1 d .
H5AA H -0.1074 0.8487 0.3112 0.110 Uiso 1 1 calc R
H5AB H -0.0492 0.7137 0.2922 0.110 Uiso 1 1 calc R
H5AC H -0.0333 0.8576 0.2605 0.110 Uiso 1 1 calc R
C6A C 0.0475(3) 0.9953(5) 0.36620(17) 0.0855(14) Uani 1 1 d .
H6AA H 0.1086 1.0145 0.3963 0.128 Uiso 1 1 calc R
H6AB H -0.0174 1.0102 0.3833 0.128 Uiso 1 1 calc R
H6AC H 0.0486 1.0570 0.3322 0.128 Uiso 1 1 calc R
C7A C 0.1477(2) 0.7217(3) 0.42756(12) 0.0348(8) Uani 1 1 d .
C8A C 0.1680(2) 0.6652(3) 0.48844(11) 0.0319(7) Uani 1 1 d .
C9A C 0.2704(2) 0.6156(3) 0.51455(11) 0.0343(7) Uani 1 1 d .
C10A C 0.2845(2) 0.5694(3) 0.57420(12) 0.0438(8) Uani 1 1 d .
H10A H 0.3523 0.5391 0.5919 0.053 Uiso 1 1 calc R
C11A C 0.2034(2) 0.5671(4) 0.60730(12) 0.0470(9) Uani 1 1 d .
H11A H 0.2145 0.5345 0.6471 0.056 Uiso 1 1 calc R
C12A C 0.1041(2) 0.6136(3) 0.58156(11) 0.0394(8) Uani 1 1 d .
C13A C 0.0855(2) 0.6609(3) 0.52399(12) 0.0419(8) Uani 1 1 d .
H13A H 0.0168 0.6911 0.5078 0.050 Uiso 1 1 calc R
O11 O 0.47920(14) 0.8442(2) 0.41293(8) 0.0439(6) Uani 1 1 d .
C11 C 0.5634(2) 0.7869(4) 0.44065(12) 0.0364(8) Uani 1 1 d .
O12 O 0.56251(15) 0.6635(3) 0.45647(9) 0.0487(6) Uani 1 1 d .
C12 C 0.6656(2) 0.8728(4) 0.45230(12) 0.0409(8) Uani 1 1 d .
C13 C 0.6431(3) 1.0095(4) 0.48146(16) 0.0675(11) Uani 1 1 d .
H13B H 0.6185 0.9916 0.5195 0.101 Uiso 1 1 calc R
H13C H 0.5888 1.0600 0.4552 0.101 Uiso 1 1 calc R
H13D H 0.7078 1.0645 0.4882 0.101 Uiso 1 1 calc R
C14 C 0.7522(2) 0.7927(4) 0.49344(15) 0.0712(12) Uani 1 1 d .
H14A H 0.7287 0.7762 0.5319 0.107 Uiso 1 1 calc R
H14B H 0.8173 0.8469 0.4994 0.107 Uiso 1 1 calc R
H14C H 0.7653 0.7045 0.4750 0.107 Uiso 1 1 calc R
C15 C 0.7034(3) 0.8977(5) 0.39236(14) 0.0749(13) Uani 1 1 d .
H15A H 0.6491 0.9480 0.3660 0.112 Uiso 1 1 calc R
H15B H 0.7168 0.8093 0.3742 0.112 Uiso 1 1 calc R
H15C H 0.7685 0.9519 0.3985 0.112 Uiso 1 1 calc R
O21 O 0.45803(14) 0.3967(2) 0.41987(8) 0.0434(5) Uani 1 1 d .
C21 C 0.4237(2) 0.4321(4) 0.36688(12) 0.0377(8) Uani 1 1 d .
O22 O 0.38997(15) 0.5517(2) 0.35090(8) 0.0422(5) Uani 1 1 d .
C22 C 0.4211(2) 0.3214(4) 0.31770(13) 0.0482(9) Uani 1 1 d .
C23 C 0.4894(4) 0.3714(5) 0.27246(16) 0.1080(17) Uani 1 1 d .
H23A H 0.4632 0.4605 0.2564 0.162 Uiso 1 1 calc R
H23B H 0.4865 0.3046 0.2400 0.162 Uiso 1 1 calc R
H23C H 0.5624 0.3814 0.2919 0.162 Uiso 1 1 calc R
C24 C 0.3062(3) 0.3054(5) 0.28711(18) 0.0962(15) Uani 1 1 d .
H24A H 0.2816 0.3927 0.2685 0.144 Uiso 1 1 calc R
H24B H 0.2614 0.2799 0.3168 0.144 Uiso 1 1 calc R
H24C H 0.3025 0.2336 0.2566 0.144 Uiso 1 1 calc R
C25 C 0.4612(4) 0.1826(4) 0.34350(16) 0.0928(15) Uani 1 1 d .
H25A H 0.4589 0.1150 0.3113 0.139 Uiso 1 1 calc R
H25B H 0.4166 0.1513 0.3723 0.139 Uiso 1 1 calc R
H25C H 0.5340 0.1925 0.3634 0.139 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
O2A Co1 O22 109.51(9) . .
O2A Co1 O11 115.29(8) . .
O22 Co1 O11 113.26(8) . .
O2A Co1 N1A 91.88(8) . .
O22 Co1 N1A 105.70(9) . .
O11 Co1 N1A 118.99(9) . .
O21 Co2 O21 180.00(12) . 3_666
O21 Co2 O12 91.19(8) . .
O21 Co2 O12 88.81(8) 3_666 .
O21 Co2 O12 88.81(8) . 3_666
O21 Co2 O12 91.19(8) 3_666 3_666
O12 Co2 O12 180.0 . 3_666
O21 Co2 O2A 90.04(7) . 3_666
O21 Co2 O2A 89.96(7) 3_666 3_666
O12 Co2 O2A 94.28(8) . 3_666
O12 Co2 O2A 85.72(8) 3_666 3_666
O21 Co2 O2A 89.96(7) . .
O21 Co2 O2A 90.04(7) 3_666 .
O12 Co2 O2A 85.72(8) . .
O12 Co2 O2A 94.28(8) 3_666 .
O2A Co2 O2A 180.00(11) 3_666 .
C7A N1A C1A 110.2(2) . .
C7A N1A Co1 124.70(18) . .
C1A N1A Co1 124.10(17) . .
N1A C1A C3A 108.7(2) . .
N1A C1A C2A 106.6(2) . .
C3A C1A C2A 109.5(3) . .
N1A C1A C4A 103.6(2) . .
C3A C1A C4A 114.9(3) . .
C2A C1A C4A 112.9(3) . .
C9A O2A Co1 129.83(16) . .
C9A O2A Co2 131.87(16) . .
Co1 O2A Co2 98.00(7) . .
O1A N2A C7A 127.4(2) . .
O1A N2A C4A 122.4(2) . .
C7A N2A C4A 110.1(2) . .
O4A N3A O3A 123.0(3) . .
O4A N3A C12A 119.2(2) . .
O3A N3A C12A 117.7(3) . .
N2A C4A C5A 108.7(3) . .
N2A C4A C6A 106.4(3) . .
C5A C4A C6A 110.1(3) . .
N2A C4A C1A 99.0(2) . .
C5A C4A C1A 117.4(3) . .
C6A C4A C1A 114.0(3) . .
N1A C7A N2A 110.1(2) . .
N1A C7A C8A 127.3(2) . .
N2A C7A C8A 122.6(2) . .
C13A C8A C9A 117.7(2) . .
C13A C8A C7A 119.9(2) . .
C9A C8A C7A 122.4(2) . .
O2A C9A C10A 118.5(2) . .
O2A C9A C8A 122.8(2) . .
C10A C9A C8A 118.8(2) . .
C11A C10A C9A 122.0(3) . .
C10A C11A C12A 118.9(3) . .
C13A C12A C11A 121.9(3) . .
C13A C12A N3A 119.0(3) . .
C11A C12A N3A 119.1(3) . .
C12A C13A C8A 120.7(3) . .
C11 O11 Co1 104.0(2) . .
O12 C11 O11 120.6(3) . .
O12 C11 C12 120.8(3) . .
O11 C11 C12 118.6(3) . .
C11 O12 Co2 152.0(2) . .
C15 C12 C13 110.6(3) . .
C15 C12 C11 107.7(2) . .
C13 C12 C11 109.6(2) . .
C15 C12 C14 108.9(3) . .
C13 C12 C14 109.7(3) . .
C11 C12 C14 110.3(3) . .
C21 O21 Co2 135.2(2) . .
O21 C21 O22 125.1(3) . .
O21 C21 C22 117.7(3) . .
O22 C21 C22 117.3(2) . .
C21 O22 Co1 122.32(18) . .
C23 C22 C25 110.2(3) . .
C23 C22 C24 109.5(3) . .
C25 C22 C24 109.2(3) . .
C23 C22 C21 108.1(3) . .
C25 C22 C21 111.5(3) . .
C24 C22 C21 108.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2A 1.9414(17) .
Co1 O22 1.947(2) .
Co1 O11 1.968(2) .
Co1 N1A 1.991(2) .
Co2 O21 2.0596(18) .
Co2 O21 2.0597(18) 3_666
Co2 O12 2.072(2) .
Co2 O12 2.072(2) 3_666
Co2 O2A 2.1424(18) 3_666
Co2 O2A 2.1425(18) .
N1A C7A 1.303(3) .
N1A C1A 1.503(3) .
O1A N2A 1.267(3) .
C1A C3A 1.512(4) .
C1A C2A 1.519(4) .
C1A C4A 1.541(4) .
O2A C9A 1.322(3) .
N2A C7A 1.403(3) .
N2A C4A 1.493(4) .
N3A O4A 1.216(3) .
N3A O3A 1.228(3) .
N3A C12A 1.457(3) .
C4A C5A 1.519(4) .
C4A C6A 1.525(5) .
C7A C8A 1.461(3) .
C8A C13A 1.409(3) .
C8A C9A 1.428(4) .
C9A C10A 1.400(3) .
C10A C11A 1.357(3) .
C11A C12A 1.382(4) .
C12A C13A 1.361(3) .
O11 C11 1.280(3) .
C11 O12 1.241(4) .
C11 C12 1.528(4) .
C12 C15 1.515(4) .
C12 C13 1.516(4) .
C12 C14 1.537(4) .
O21 C21 1.255(3) .
C21 O22 1.262(3) .
C21 C22 1.533(4) .
C22 C23 1.510(4) .
C22 C25 1.515(5) .
C22 C24 1.527(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142462
