Crystal structure of poly[(μ 2-5-hydroxy-isophthalato-κ4 O,O′:O″,O‴)-(μ 2-1,5-bis(imidazol-2-methyl)pentane-κ2 N:N′)cadmium(II)], C21H24CdN4O5
Cai, Jin; Yao, Xin-Tong; Chen, Man-Sheng; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1071–1073; doi:10.1515/ncrs-2023-0310

data_8107663
_publ_section_title
;
 Crystal structure of poly[(\m 2-5-hydroxy-isophthalato-\k4
 O,O&#x2032;:O&#x2033;,O&#x2034;)-(\m
 2-1,5-bis(imidazol-2-methyl)pentane-\k2 N:N&#x2032;)cadmium(II)],
 C21H24CdN4O5
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1071
_journal_page_last               1073
_journal_paper_doi               10.1515/ncrs-2023-0310
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C21 H24 Cd N4 O5'
_chemical_formula_weight         524.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 104.3660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5381(7)
_cell_length_b                   20.9393(14)
_cell_length_c                   11.4813(8)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      1.95
_cell_volume                     2221.4(3)
_computing_cell_refinement       'Bruker SAINT [1]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.695
_diffrn_reflns_theta_min         1.945
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0433P)^2^+4.1616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3800
_reflns_number_total             4216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0310_suppl_001.cif
_cod_data_source_block           cms070_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107663
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              73603
_shelx_hkl_checksum              48708