Anion-induced structural diversity in cadmium coordination polymers of 4-aminobenzonitrile: a structural and DFT study
Notash, Behrouz; Barzegar Tilenoie, Ommolbanin; Naghavi, S. Shahab; New Journal of Chemistry 47 (2023) 15209–15218; doi:10.1039/D3NJ01175E

data_7062595
_publ_section_title
;
 Anion-induced structural diversity in cadmium coordination polymers of
 4-aminobenzonitrile: a structural and DFT study
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15209
_journal_page_last               15218
_journal_paper_doi               10.1039/D3NJ01175E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C7 H6 Cd I2 N2'
_chemical_formula_sum            'C7 H6 Cd I2 N2'
_chemical_formula_weight         484.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-24 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.601(3)
_cell_length_b                   12.138(2)
_cell_length_c                   13.945(3)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.252
_cell_volume                     2295.0(8)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.252
_exptl_absorpt_coefficient_mu    7.238
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.410
_exptl_transmission_factor_min   0.186
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1317
_reflns_number_total             2018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01175e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062595--7062599.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062595
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.186
_shelx_estimated_absorpt_t_max   0.410
_shelx_res_checksum              56828