Synthesis and crystal structure of poly[(μ3-2-(2-carboxylatophenyl)-1H-benzo[d]imidazole-5-carboxylato-κO,O′:O′;:O″, O″′)-(μ2-1-(4-(1Himidazol-1-yl)phenyl)-1H-imidazole-κ2N:N′)cadmium(II)], C27H18CdN6O4
Yang, Qing-Lin; Fu, Peng-Kun; Xiong, Ding-Qi; Zhang, Xiao-Yu; Jia, Mei-Mei; Dong, Xiu-Yan; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 839–841; doi:10.1515/ncrs-2021-0098

data_8104728
_publ_section_title
;
 Synthesis and crystal structure of
 poly[(\m3-2-(2-carboxylatophenyl)-1H-benzo[d]imidazole-5-carboxylato-\kO,O&#x2032;:O&#x2032;;:O&#x2033;,
 O&#x2033;&#x2032;)-(\m2-1-(4-(1Himidazol-1-yl)phenyl)-1H-imidazole-\k2N:N&#x2032;)cadmium(II)],
 C27H18CdN6O4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              839
_journal_page_last               841
_journal_paper_doi               10.1515/ncrs-2021-0098
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C27 H18 Cd N6 O4'
_chemical_formula_sum            'C27 H18 Cd N6 O4'
_chemical_formula_weight         602.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.778(5)
_cell_angle_beta                 78.046(6)
_cell_angle_gamma                83.049(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2994(8)
_cell_length_b                   10.7795(7)
_cell_length_c                   11.0038(7)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    292.90(10)
_cell_measurement_theta_max      27.1570
_cell_measurement_theta_min      3.8070
_cell_volume                     1186.11(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.90(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   67.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430  178.0000   30.0000 26

  2 omega   -1.00   92.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430   57.0000 -180.0000 93

  3 omega   14.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430  -67.0000 -171.0000 26

  4 omega  -16.00   26.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1930  -99.0000  -60.0000 42

  5 omega   -3.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430   38.0000  -30.0000 99

  6 omega  -47.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430  -57.0000   30.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0624506000
_diffrn_orient_matrix_UB_12      0.0240270000
_diffrn_orient_matrix_UB_13      -0.0124816000
_diffrn_orient_matrix_UB_21      0.0241783000
_diffrn_orient_matrix_UB_22      -0.0448451000
_diffrn_orient_matrix_UB_23      -0.0489464000
_diffrn_orient_matrix_UB_31      -0.0233819000
_diffrn_orient_matrix_UB_32      0.0425188000
_diffrn_orient_matrix_UB_33      -0.0423293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7660
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3885
_reflns_number_total             4667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_j_ncrs-2021-0098_suppl.cif
_cod_data_source_block           dongxy_4
_cod_original_cell_volume        1186.11(14)
_cod_database_code               8104728
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27)
;