Crystal structure and Hirshfeld surface analysis of {2-[bis(pyridin-2-ylmethyl)amino]ethane-1-thiolato}chloridocadmium(II)
Reynolds, Todd M.; Berry, Steven M.; Bebout, Deborah C.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1081–1086; doi:10.1107/S2056989024009198

data_2023262
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 {2-[bis(pyridin-2-ylmethyl)amino]ethane-1-thiolato}chloridocadmium(II)
;
_journal_coeditor_code           YZ2058
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1081
_journal_page_last               1086
_journal_paper_doi               10.1107/S2056989024009198
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cd (C14 H16 N3 S) Cl]'
_chemical_formula_moiety         'C14 H16 Cd Cl N3 S'
_chemical_formula_sum            'C14 H16 Cd Cl N3 S'
_chemical_formula_weight         406.21
_chemical_name_systematic
;
{2-[Bis(pyridin-2-ylmethyl)amino]ethane-1-thiolato}chloridocadmium(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     other
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 96.965(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8451(14)
_cell_length_b                   7.4508(7)
_cell_length_c                   15.9284(17)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.576
_cell_volume                     1513.2(3)
_computing_cell_refinement
;
<i>SAINT-Plus</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_reduction
;
<i>SAINT-Plus</i> (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle et al., 2011)
;
_computing_publication_material
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012),
<i>Mercury</i> 2022.3.0 (Macrae <i>et al.</i>,  2020),
<i>CrystalExplorer</i> 21.5 (Spackman <i>et al.</i>,  2021),
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
<i>PLATON</i> (Spek, 2020)
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/5</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXS2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         Imus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            209395
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.576
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0072P)^2^+1.2877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                3658
_reflns_number_total             3747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023262
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.681
_shelx_hkl_checksum              49006
_shelx_res_checksum              57217