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_7247424
_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            'C16 H22 Cd N4 O6 S4'
_chemical_formula_weight         607.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                74.1108(12)
_cell_angle_beta                 89.5736(11)
_cell_angle_gamma                84.1958(11)
_cell_formula_units_Z            1
_cell_length_a                   5.73025(7)
_cell_length_b                   8.12740(11)
_cell_length_c                   12.86566(18)
_cell_measurement_reflns_used    19298
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.9290
_cell_measurement_theta_min      1.6560
_cell_volume                     573.204(14)
_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_ambient_temperature      99.99(10)
_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 0.920
_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    -77.00 -26.00   0.30    0.60    --  -14.21 151.00-177.00  170
  2  \w    -59.00 -11.00   0.30    0.60    --  -14.21 123.00  20.00  160
  3  \w      1.00  76.90   0.30    0.60    --   14.06  57.00-180.00  253
  4  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00 -90.00  160
  5  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00  30.00  160
  6  \w      1.00  76.90   0.30    0.60    --   14.06  57.00  60.00  253
  7  \w      1.00  76.90   0.30    0.60    --   14.06  57.00   0.00  253
  8  \w     41.00  68.00   0.30    0.60    --   14.06-136.00 114.79   90
  9  \w      1.00  76.90   0.30    0.60    --   14.06  57.00 -90.00  253
 10  \w      1.00  76.90   0.30    0.60    --   14.06  57.00  90.00  253
 11  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00 150.00  160
 12  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00-150.00  160
 13  \w     52.00  85.00   0.30    0.60    --   14.06-160.00   0.40  110
 14  \w    -86.00 -39.80   0.30    0.60    --  -14.21 178.00-150.00  154
 15  \w    -86.00 -39.80   0.30    0.60    --  -14.21 178.00 120.00  154
 16  \w    -88.00  -1.00   0.30    0.60    --  -14.21 -19.00-120.00  290
 17  \w    -88.00  -1.00   0.30    0.60    --  -14.21 -19.00 120.00  290
 18  \w    -73.00   8.00   0.30    0.60    --  -14.21 -77.00  60.00  270
 19  \w    -84.00  -6.00   0.30    0.60    --  -14.21 -38.00-150.00  260
 20  \w     43.00  70.00   0.30    0.60    --   14.00-140.00 107.47   90
 21  \w    -56.00 -18.80   0.30    0.60    --   14.06   0.00-180.00  124
 22  \w    -20.00  43.00   0.30    0.60    --   14.06 -89.00-130.47  210
 23  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00-180.00  160
 24  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00  60.00  160
 25  \w     -9.00  72.00   0.30    0.60    --   14.06  77.00-120.00  270
 26  \w    -44.00  37.00   0.30    0.60    --   14.06 -77.00   0.00  270
 27  \w      8.00  48.20   0.30    0.60    --   14.06-102.00 121.39  134
 28  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00 -60.00  160
 29  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00   0.00  160
 30  \w     -1.00  47.00   0.30    0.60    --   14.06 -99.00 120.00  160
 31  \w    -86.00 -39.80   0.30    0.60    --  -14.21 178.00  60.00  154
 32  \w    -86.00 -39.80   0.30    0.60    --  -14.21 178.00-180.00  154
;
_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      -0.0173747000
_diffrn_orient_matrix_UB_12      0.0537173000
_diffrn_orient_matrix_UB_13      -0.0535771000
_diffrn_orient_matrix_UB_21      -0.0697321000
_diffrn_orient_matrix_UB_22      0.0618565000
_diffrn_orient_matrix_UB_23      0.0195827000
_diffrn_orient_matrix_UB_31      0.1016008000
_diffrn_orient_matrix_UB_32      0.0401278000
_diffrn_orient_matrix_UB_33      0.0057640000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.020
_diffrn_reflns_theta_min         1.646
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.073
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0400P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3934
_reflns_number_total             4292
_cod_data_source_file            d3ce00792h2.cif
_cod_data_source_block           R184_K1
_cod_depositor_comments
'Adding full bibliography for 7247422--7247425.cif.'
_cod_original_cell_volume        573.204(13)
_cod_database_code               7247424
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              95678