Crystal structure of catena-poly[[μ 2-1,3-bis[(1H-imidazol-1- yl)methyl]benzene-N:N′]-(μ 2–D–camphorato-O, O′: O″, O‴)cadmium(II)], C48H56Cd2N8O8
Sun, Hong-Shun; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 281–284; doi:10.1515/ncrs-2022-0513

data_8107417
_publ_section_title
;
 Crystal structure of catena-poly[[\m 2-1,3-bis[(1H-imidazol-1-
 yl)methyl]benzene-N:N&#x2032;]-(\m 2--D--camphorato-O, O&#x2032;:
 O&#x2033;, O&#x2034;)cadmium(II)], C48H56Cd2N8O8
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_page_last               284
_journal_paper_doi               10.1515/ncrs-2022-0513
_journal_volume                  238
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C48 H56 Cd2 N8 O8'
_chemical_formula_sum            'C48 H56 Cd2 N8 O8'
_chemical_formula_weight         1097.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.032(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7150(6)
_cell_length_b                   15.5902(8)
_cell_length_c                   14.3463(7)
_cell_measurement_reflns_used    14933
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.529
_cell_measurement_theta_min      2.393
_cell_volume                     2396.1(2)
_computing_cell_refinement       'CrystalClear '
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear '
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26151
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         2.352
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB: Jacobson, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         14032
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0402P)^2^+2.8854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                12533
_reflns_number_total             14032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0513_suppl.cif
_cod_data_source_block           44
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8107417
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14876
_shelx_hkl_checksum              20236