Crystal structure of poly[diaqua-(bis(μ2-1,4-bis(imidazol-1-ylmethyl)benzene)-κ2 N,N′] cobalt(II)-tetraqua-bis(1,4-bis(imidazol-1-ylmethyl)benzene)-κ1N)-cobalt(II) di(2,5-thiophenedicarboxylate) dihydrate, C68H76Co2N16O16S2
Chen, Jie; Liu, Yang; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 891–893; doi:10.1515/ncrs-2023-0258

data_8107593
_publ_section_title
;
 Crystal structure of
 poly[diaqua-(bis(\m2-1,4-bis(imidazol-1-ylmethyl)benzene)-\k2
 N,N&#x2032;]
 cobalt(II)-tetraqua-bis(1,4-bis(imidazol-1-ylmethyl)benzene)-\k1N)-cobalt(II)
 di(2,5-thiophenedicarboxylate) dihydrate, C68H76Co2N16O16S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              891
_journal_page_last               893
_journal_paper_doi               10.1515/ncrs-2023-0258
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety
'C28 H32 Co N8 O2, C28 H36 Co N8 O4, 2(C6 H2 O4 S), 2(H2 O)'
_chemical_formula_sum            'C68 H76 Co2 N16 O16 S2'
_chemical_formula_weight         1555.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 130.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.097(10)
_cell_length_b                   19.208(15)
_cell_length_c                   18.998(10)
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.39
_cell_volume                     3899(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.923
_diffrn_reflns_theta_min         1.767
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.8977
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0419P)^2^+0.8840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6057
_reflns_number_total             8323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0258_suppl_001.cif
_cod_data_source_block           ly016
_cod_database_code               8107593
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H,H,H) groups
2.a Riding coordinates:
 O8(H5A,H5B,H4A,H4B,H6A,H6B,H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C31(H31A,H31B), C10(H10A,H10B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
 C30(H30), C33(H33), C34(H34), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C3(H3), C4(H4)
;
_shelx_res_checksum              91132
_shelx_hkl_checksum              77612
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;