Crystal structure of dichloridobis(1,3-diazinane-2-thione-κ<i>S</i>)cadmium
Naz, Ghazala; Tahir, Muhammad Nawaz; Ahmad, Saeed; Isab, Anvarhusein A.; Fettouhi, Mohammed; Acta Crystallographica Section E 71 (2015) 1493–1496; doi:10.1107/S205698901502109X

data_2241320
_publ_section_title
;
 Crystal structure of
 dichloridobis(1,3-diazinane-2-thione-\k<i>S</i>)cadmium
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1493
_journal_page_last               1496
_journal_paper_doi               10.1107/S205698901502109X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd Cl2 (C4 H8 N2 S)2]'
_chemical_formula_moiety         'C8 H16 Cd Cl2 N4 S2'
_chemical_formula_sum            'C8 H16 Cd Cl2 N4 S2'
_chemical_formula_weight         415.67
_chemical_name_systematic
;
Dichloridobis(1,3-diazinane-2-thione-\k<i>S</i>)cadmium
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.016(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5078(8)
_cell_length_b                   14.7201(13)
_cell_length_c                   12.0019(10)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      2.214
_cell_volume                     1475.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007) and CELL NOW (Sheldrick,2005)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3512
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.853
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2009)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.563
_refine_diff_density_min         -1.175
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0414P)^2^+0.7270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3110
_reflns_number_total             3512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2641sup1.cif
_cod_data_source_block           I
_cod_database_code               2241320
_shelx_hkl_checksum              71992
_shelx_res_checksum              63667
_cod_database_fobs_code 2241320