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#$Date: 2022-06-24 12:49:15 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105519.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_8105519
loop_
_publ_author_name
'Zhou, Cheng-Yong'
'Du, Yu-Jie'
'Su, Feng'
'Zhang, Bao-Xiu'
'Li, Shao-Dong'
_publ_section_title
;
 Crystal structure of poly[bis(μ2-1,4-di(1H-imidazol-1-yl)benzene-κ2
 N:N′)-(μ2-tetraoxidomolybdato(VI)-κ2 O:O′)cobalt(II)],
 C24H20N8O4MoCo
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1555
_journal_page_last               1557
_journal_paper_doi               10.1515/ncrs-2020-0388
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C24 H20 Co Mo N8 O4'
_chemical_formula_sum            'C24 H20 Co Mo N8 O4'
_chemical_formula_weight         639.35
_chemical_name_systematic
;        
catena-poly[(μ₂-molybdato-κ²O:O\\u008242)-\
di(μ₂-1,4-di(1H-imidazol-1-yl)benzene-κ²N:\
N\\u008242)-cobalt (II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 97.3700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3535(7)
_cell_length_b                   10.0870(4)
_cell_length_c                   12.4174(5)
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.90
_cell_volume                     2404.08(16)
_computing_cell_refinement       'Bruker SAINT [2]'
_computing_data_collection       'Bruker APEX2 [2]'
_computing_data_reduction        'Bruker SAINT [2]'
_computing_molecular_graphics
;
DIAMOND [4]
;
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 [1]'
_computing_structure_solution    'SHELXL-2016/6 [1]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11555
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.897
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [3]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+2.3966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2759
_reflns_number_total             2979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0388_suppl.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105519
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.884
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.500000 0.000000 0.01937(8) Uani 1 2 d S . P . .
Mo1 Mo 0.500000 0.29090(2) 0.250000 0.02043(6) Uani 1 2 d S T P . .
C1 C 0.35303(8) 0.39900(17) 0.03853(14) 0.0256(3) Uani 1 1 d . . . . .
H1 H 0.371855 0.331455 0.084137 0.031 Uiso 1 1 calc R U . . .
C2 C 0.34102(9) 0.5523(2) -0.08210(15) 0.0339(4) Uani 1 1 d . . . . .
H2 H 0.350917 0.610938 -0.135839 0.041 Uiso 1 1 calc R U . . .
C3 C 0.27863(10) 0.5412(2) -0.04470(16) 0.0364(4) Uani 1 1 d . . . . .
H3 H 0.238587 0.590083 -0.067022 0.044 Uiso 1 1 calc R U . . .
C4 C 0.23637(8) 0.40161(16) 0.10180(13) 0.0244(3) Uani 1 1 d . . . . .
C5 C 0.24514(9) 0.28318(17) 0.15896(15) 0.0289(3) Uani 1 1 d . . . . .
H5 H 0.282779 0.228364 0.150920 0.035 Uiso 1 1 calc R U . . .
C6 C 0.17989(9) 0.48283(18) 0.11331(16) 0.0321(4) Uani 1 1 d . . . . .
H6 H 0.174376 0.562566 0.075579 0.038 Uiso 1 1 calc R U . . .
C7 C 0.13181(9) 0.44530(17) 0.18081(16) 0.0314(4) Uani 1 1 d . . . . .
H7 H 0.093486 0.498901 0.187457 0.038 Uiso 1 1 calc R U . . .
C8 C 0.19744(9) 0.24705(18) 0.22815(15) 0.0280(3) Uani 1 1 d . . . . .
H8 H 0.203513 0.168598 0.267570 0.034 Uiso 1 1 calc R U . . .
C9 C 0.14082(8) 0.32779(16) 0.23849(13) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.07153(9) 0.17035(17) 0.33585(14) 0.0269(3) Uani 1 1 d . . . . .
H10 H 0.084476 0.093434 0.302311 0.032 Uiso 1 1 calc R U . . .
C11 C 0.02430(10) 0.30454(18) 0.43863(15) 0.0337(4) Uani 1 1 d . . . . .
H11 H -0.001819 0.336771 0.490791 0.040 Uiso 1 1 calc R U . . .
C12 C 0.06195(10) 0.38047(18) 0.37785(16) 0.0342(4) Uani 1 1 d . . . . .
H12 H 0.066234 0.472302 0.379724 0.041 Uiso 1 1 calc R U . . .
N1 N 0.38765(7) 0.46393(15) -0.02893(12) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.28634(7) 0.44266(15) 0.03346(12) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.09276(7) 0.29354(13) 0.31237(12) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.03010(7) 0.17309(15) 0.41243(12) 0.0268(3) Uani 1 1 d . . . . .
O1 O 0.50934(7) 0.39269(14) 0.13795(10) 0.0359(3) Uani 1 1 d . . . . .
O2 O 0.57374(9) 0.19295(15) 0.28367(15) 0.0548(4) Uani 1 1 d . . . . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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 180.0 5_665 .
O1 Co1 N4 90.39(6) 5_665 8
O1 Co1 N4 89.61(6) . 8
O1 Co1 N4 89.61(6) 5_665 4
O1 Co1 N4 90.39(6) . 4
N4 Co1 N4 180.00(9) 8 4
O1 Co1 N1 88.33(5) 5_665 .
O1 Co1 N1 91.67(5) . .
N4 Co1 N1 96.24(5) 8 .
N4 Co1 N1 83.76(5) 4 .
O1 Co1 N1 91.67(5) 5_665 5_665
O1 Co1 N1 88.33(5) . 5_665
N4 Co1 N1 83.76(5) 8 5_665
N4 Co1 N1 96.24(5) 4 5_665
N1 Co1 N1 180.0 . 5_665
O2 Mo1 O2 110.89(12) 2_655 .
O2 Mo1 O1 110.93(8) 2_655 2_655
O2 Mo1 O1 107.80(7) . 2_655
O2 Mo1 O1 107.80(7) 2_655 .
O2 Mo1 O1 110.93(8) . .
O1 Mo1 O1 108.48(9) 2_655 .
N1 C1 N2 111.63(15) . .
N1 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
C3 C2 N1 109.97(16) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 106.20(16) . .
C2 C3 H3 126.9 . .
N2 C3 H3 126.9 . .
C6 C4 C5 120.10(15) . .
C6 C4 N2 119.51(15) . .
C5 C4 N2 120.37(15) . .
C8 C5 C4 119.65(16) . .
C8 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C7 C6 C4 120.06(16) . .
C7 C6 H6 120.0 . .
C4 C6 H6 120.0 . .
C6 C7 C9 119.88(16) . .
C6 C7 H7 120.1 . .
C9 C7 H7 120.1 . .
C9 C8 C5 120.01(16) . .
C9 C8 H8 120.0 . .
C5 C8 H8 120.0 . .
C7 C9 C8 120.30(15) . .
C7 C9 N3 119.31(15) . .
C8 C9 N3 120.34(15) . .
N4 C10 N3 111.43(15) . .
N4 C10 H10 124.3 . .
N3 C10 H10 124.3 . .
C12 C11 N4 110.40(16) . .
C12 C11 H11 124.8 . .
N4 C11 H11 124.8 . .
C11 C12 N3 105.84(16) . .
C11 C12 H12 127.1 . .
N3 C12 H12 127.1 . .
C1 N1 C2 105.80(14) . .
C1 N1 Co1 123.78(11) . .
C2 N1 Co1 123.23(12) . .
C1 N2 C3 106.38(14) . .
C1 N2 C4 126.23(14) . .
C3 N2 C4 127.22(14) . .
C10 N3 C12 106.88(14) . .
C10 N3 C9 126.93(14) . .
C12 N3 C9 126.11(14) . .
C10 N4 C11 105.45(14) . .
C10 N4 Co1 124.71(12) . 4_545
C11 N4 Co1 128.41(11) . 4_545
Mo1 O1 Co1 168.54(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0147(12) 5_665
Co1 O1 2.0147(12) .
Co1 N4 2.1755(14) 8
Co1 N4 2.1755(14) 4
Co1 N1 2.1884(14) .
Co1 N1 2.1884(14) 5_665
Mo1 O2 1.7419(15) 2_655
Mo1 O2 1.7419(15) .
Mo1 O1 1.7571(12) 2_655
Mo1 O1 1.7571(12) .
C1 N1 1.313(2) .
C1 N2 1.357(2) .
C1 H1 0.9300 .
C2 C3 1.353(2) .
C2 N1 1.375(2) .
C2 H2 0.9300 .
C3 N2 1.384(2) .
C3 H3 0.9300 .
C4 C6 1.388(2) .
C4 C5 1.389(2) .
C4 N2 1.4275(19) .
C5 C8 1.388(2) .
C5 H5 0.9300 .
C6 C7 1.383(2) .
C6 H6 0.9300 .
C7 C9 1.384(2) .
C7 H7 0.9300 .
C8 C9 1.384(2) .
C8 H8 0.9300 .
C9 N3 1.430(2) .
C10 N4 1.320(2) .
C10 N3 1.352(2) .
C10 H10 0.9300 .
C11 C12 1.352(3) .
C11 N4 1.373(2) .
C11 H11 0.9300 .
C12 N3 1.382(2) .
C12 H12 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O2 0.93 2.54 3.380(3) 150.7 3_455
C7 H7 O2 0.93 2.35 3.083(2) 135.5 3_455
C1 H1 O2 0.93 2.30 3.225(2) 170.2 2_655
C1 H1 O2 0.93 2.30 3.225(2) 170.2 2_655
C7 H7 O2 0.93 2.35 3.083(2) 135.5 3_455
C12 H12 O2 0.93 2.54 3.380(3) 150.7 3_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C2 C3 N2 -0.4(2) . . . .
C6 C4 C5 C8 -0.5(3) . . . .
N2 C4 C5 C8 177.63(16) . . . .
C5 C4 C6 C7 -0.7(3) . . . .
N2 C4 C6 C7 -178.82(17) . . . .
C4 C6 C7 C9 1.2(3) . . . .
C4 C5 C8 C9 1.1(3) . . . .
C6 C7 C9 C8 -0.6(3) . . . .
C6 C7 C9 N3 176.71(17) . . . .
C5 C8 C9 C7 -0.6(3) . . . .
C5 C8 C9 N3 -177.86(16) . . . .
N4 C11 C12 N3 -0.6(2) . . . .
N2 C1 N1 C2 -1.2(2) . . . .
N2 C1 N1 Co1 149.75(12) . . . .
C3 C2 N1 C1 1.0(2) . . . .
C3 C2 N1 Co1 -150.17(15) . . . .
N1 C1 N2 C3 1.0(2) . . . .
N1 C1 N2 C4 -174.46(16) . . . .
C2 C3 N2 C1 -0.3(2) . . . .
C2 C3 N2 C4 175.08(17) . . . .
C6 C4 N2 C1 158.29(18) . . . .
C5 C4 N2 C1 -19.8(3) . . . .
C6 C4 N2 C3 -16.2(3) . . . .
C5 C4 N2 C3 165.64(18) . . . .
N4 C10 N3 C12 -0.7(2) . . . .
N4 C10 N3 C9 176.17(16) . . . .
C11 C12 N3 C10 0.8(2) . . . .
C11 C12 N3 C9 -176.15(17) . . . .
C7 C9 N3 C10 146.71(18) . . . .
C8 C9 N3 C10 -36.0(3) . . . .
C7 C9 N3 C12 -37.0(3) . . . .
C8 C9 N3 C12 140.30(19) . . . .
N3 C10 N4 C11 0.3(2) . . . .
N3 C10 N4 Co1 -166.95(11) . . . 4_545
C12 C11 N4 C10 0.2(2) . . . .
C12 C11 N4 Co1 166.82(13) . . . 4_545
O2 Mo1 O1 Co1 17.5(4) 2_655 . . .
O2 Mo1 O1 Co1 139.1(4) . . . .
O1 Mo1 O1 Co1 -102.7(4) 2_655 . . .
