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_7247423
_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            'C23 H23 Cd N5 O7 S'
_chemical_formula_weight         625.92
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
'SHELXL-2016/6 & CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
;
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.676(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5878(12)
_cell_length_b                   17.7103(12)
_cell_length_c                   13.2737(13)
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.5140
_cell_measurement_theta_min      1.9620
_cell_volume                     2475.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'OLEX2 v1.5 (Dolomanov et. al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger2 1M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -48.00 -18.90   0.30    2.00    --    2.97  -7.00 -13.00   97
  2  \w    -57.00  15.00   0.30    2.00    --    2.97 -57.00-150.00  240
  3  \w     16.00  65.20   0.30    2.00    --    2.97  57.00-150.00  164
  4  \w    -10.00  55.10   0.30    2.00    --    2.97  57.00-180.00  217
  5  \w     10.00  60.10   0.30    2.00    --    2.97   7.00 162.00  167
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386209000
_diffrn_orient_matrix_UB_12      -0.0009900000
_diffrn_orient_matrix_UB_13      -0.0297302000
_diffrn_orient_matrix_UB_21      -0.0550983000
_diffrn_orient_matrix_UB_22      -0.0034922000
_diffrn_orient_matrix_UB_23      -0.0503941000
_diffrn_orient_matrix_UB_31      -0.0032147000
_diffrn_orient_matrix_UB_32      0.0399005000
_diffrn_orient_matrix_UB_33      -0.0051494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18593
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.966
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3443
_reflns_number_total             4354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00792h2.cif
_cod_data_source_block           R299_K2
_cod_depositor_comments
'Adding full bibliography for 7247422--7247425.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247423
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              91101