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
Zhou, Cheng-Yong; Du, Yu-Jie; Su, Feng; Zhang, Bao-Xiu; Li, Shao-Dong; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1555–1557; doi:10.1515/ncrs-2020-0388

data_8105519
_publ_section_title
;
 Crystal structure of poly[bis(\m2-1,4-di(1H-imidazol-1-yl)benzene-\k2
 N:N&#x2032;)-(\m2-tetraoxidomolybdato(VI)-\k2 O:O&#x2032;)cobalt(II)],
 C24H20N8O4MoCo
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur 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[(<i>\m</i>~2~-molybdato-<i>\k</i>^2^<i>O</i>:<i>O</i>\\u008242)-\
di(<i>\m</i>~2~-1,4-di(1H-imidazol-1-yl)benzene-<i>\k</i>^2^<i>N</i>:\
<i>N</i>\\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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0273P)^2^+2.3966P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.884