The crystal structure of catena-poly[(μ2-4-(benzo[d]imidazol-2-yl)benzenecarboxylato-κ2 N,O)-(μ2-4-(benzo[d]imidazol-2-yl)benzenecarboxylato-κ3 N,O:O′)cadmium(II)]dihydrate, C28H22CdN4O6
Li, Kai-Hui; Liu, Chong; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1033–1035; doi:10.1515/ncrs-2020-0149

data_8105370
_publ_section_title
;
 The crystal structure of
 catena-poly[(\m2-4-(benzo[d]imidazol-2-yl)benzenecarboxylato-\k2
 N,O)-(\m2-4-(benzo[d]imidazol-2-yl)benzenecarboxylato-\k3
 N,O:O&#x2032;)cadmium(II)]dihydrate, C28H22CdN4O6
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1033
_journal_page_last               1035
_journal_paper_doi               10.1515/ncrs-2020-0149
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C28 H18 Cd N4 O4, 2(H2 O)'
_chemical_formula_sum            'C28 H22 Cd N4 O6'
_chemical_formula_weight         622.89
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                78.033(3)
_cell_angle_beta                 88.988(3)
_cell_angle_gamma                84.843(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8463(3)
_cell_length_b                   9.0275(3)
_cell_length_c                   15.6752(5)
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    291
_cell_measurement_theta_max      28.1630
_cell_measurement_theta_min      3.9660
_cell_volume                     1219.66(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      291
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -40.00  54.00   1.00    7.95    --  -13.49  77.00 -90.00   94
  2  \w    -12.00  82.00   1.00    7.95    --   14.89  77.00 150.00   94
  3  \w     -1.00  67.00   1.00    7.95    --   14.89-122.00 -91.00   68
  4  \w    -53.00  42.00   1.00    7.95    --   14.89 -77.00  30.00   95
  5  \w     -4.00  84.00   1.00    7.95    --   14.89  38.00 -60.00   88
  6  \w     -2.00  82.00   1.00    7.95    --   14.89  57.00  60.00   84
  7  \w    -12.00  13.00   1.00    7.95    --   14.89  77.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0092276000
_diffrn_orient_matrix_UB_12      -0.0508323000
_diffrn_orient_matrix_UB_13      -0.0290438000
_diffrn_orient_matrix_UB_21      0.0181606000
_diffrn_orient_matrix_UB_22      -0.0612336000
_diffrn_orient_matrix_UB_23      0.0356745000
_diffrn_orient_matrix_UB_31      -0.0778867000
_diffrn_orient_matrix_UB_32      -0.0129525000
_diffrn_orient_matrix_UB_33      0.0048290000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14591
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         3.204
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.4063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4658
_reflns_number_total             5202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0149_suppl.cif
_cod_data_source_block           miao
_cod_database_code               8105370
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.826
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B), O6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27)
;