Investigation of four Cd(ii) sulfonate complexes: crystal structure, Hirshfeld surface analysis, thermogravimetric and spectroscopic properties
Wang, Xueyuan; Carrillo-Aravena, Eduardo; Wu, Yuandong; Mei, Dajiang; Wen, Shaoguo; Doert, Thomas; CrystEngComm 25 (2023) 5673–5681; doi:10.1039/D3CE00792H

data_7247422
_publ_section_title
;
 Investigation of four Cd(ii) sulfonate complexes: crystal structure,
 Hirshfeld surface analysis, thermogravimetric and spectroscopic
 properties
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5673
_journal_page_last               5681
_journal_paper_doi               10.1039/D3CE00792H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C18 H21 Cd N3 O7 S'
_chemical_formula_weight         535.84
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-07 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7573(6)
_cell_length_b                   11.5545(7)
_cell_length_c                   15.8209(10)
_cell_measurement_reflns_used    30747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.5
_cell_volume                     2059.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30747
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_min         2.525
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0306P)^2^+1.5076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3029
_reflns_number_total             3634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00792h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7247422--7247425.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247422
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96223