Dichlorido{(E)-N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide}cadmium(II)
Parry, Christian S.; Kwabi-Addo, Bernard; Ramadhar, Timothy R.; Butcher, Raymond J.; IUCrData 10 (2025) x250464–; doi:10.1107/S241431462500464X

data_1574765
_publ_section_title
;
 Dichlorido{(E)-N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide}cadmium(II)
;
_journal_coeditor_code           BT4171
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250464
_journal_paper_doi               10.1107/S241431462500464X
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Cd Cl2 (C15 H16 N4 S)]'
_chemical_formula_moiety         'C15 H16 Cd Cl2 N4 S'
_chemical_formula_sum            'C15 H16 Cd Cl2 N4 S'
_chemical_formula_weight         467.68
_chemical_name_systematic
Dichlorido{(<i>E</i>)-<i>N</i>,<i>N</i>-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide}cadmium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6036(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.58301(8)
_cell_length_b                   7.87355(7)
_cell_length_c                   26.1616(2)
_cell_measurement_reflns_used    7680
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4600
_cell_measurement_theta_min      3.3730
_cell_volume                     1764.47(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_data_collection
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
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;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009; Bourhis et al., 2015)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_min         3.385
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'metallic yellowish brown'
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       irregular
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.856
_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     210
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0404P)^2^+0.8003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3407
_reflns_number_total             3603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4171.cif
_cod_data_source_block           I
_cod_database_code               1574765
_shelx_hkl_checksum              26161
_shelx_res_checksum              32658