Bis(μ-thiosemicarbazide-κ3 N 1,S:S;κ3 S:N 1,S)bis[(dimethylformamide-κO)(thiosemicarbazide-κ2 N 1,S)cadmium(II)] tetrakis(2,4,6-trinitrophenolate): synthesis, crystal structure and Hirshfeld surface analysis
Santhakumaria, R.; Ramamurthi, K.; Kaur, Manpreet; Jasinski, Jerry P.; Sagadevane, Suresh; Stoeckli-Evans, Helen; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025003974

data_2023496
_publ_section_title
;
 Bis(\m-thiosemicarbazide-\k3 N 1,S:S;\k3 S:N
 1,S)bis[(dimethylformamide-\kO)(thiosemicarbazide-\k2 N 1,S)cadmium(II)]
 tetrakis(2,4,6-trinitrophenolate): synthesis, crystal structure and
 Hirshfeld surface analysis
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003974
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Cd2 (C3 H7 N1 O1)2 (C1 H5 N3 S)4] (C6 H2 N3 O7)4'
_chemical_formula_moiety         'C10 H34 Cd2 N14 O2 S4 4+, 4(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C34 H42 Cd2 N26 O30 S4'
_chemical_formula_weight         1647.97
_chemical_name_systematic
'Bis(\m-thiosemicarbazide-\k^3^<i>N</i>^1^,<i>S</i>:<i>S</i>;\k^3^<i>S</i>:<i>N</i>^1^,<i>S</i>)bis[(dimethylformamide-\k<i>O</i>)(thiosemicarbazide-\k^2^<i>N</i>^1^,<i>S</i>)cadmium(II)] tetrakis(2,4,6-trinitrophenolate)'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                92.782(4)
_cell_angle_beta                 109.796(4)
_cell_angle_gamma                104.077(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5367(4)
_cell_length_b                   10.9088(5)
_cell_length_c                   14.1593(7)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.40
_cell_measurement_theta_min      4.20
_cell_volume                     1469.98(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2019/3</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10301
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.381
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.135
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                5028
_reflns_number_total             5601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8138.cif
_cod_data_source_block           I
_cod_original_cell_volume        1469.98(12)
_cod_database_code               2023496
_shelx_estimated_absorpt_t_min   0.106
_shelx_estimated_absorpt_t_max   0.236
_shelx_hkl_checksum              57711
_shelx_res_checksum              86508