Crystal structure of dichloridobis(dimethyl <i>N</i>-cyanodithioiminocarbonate)zinc
Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.; Acta Crystallographica Section E 72 (2016) 417–419; doi:10.1107/S2056989016002607

data_2241581
_publ_section_title
;
 Crystal structure of dichloridobis(dimethyl
 <i>N</i>-cyanodithioiminocarbonate)zinc
;
_journal_coeditor_code           IS5443
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              417
_journal_page_last               419
_journal_paper_doi               10.1107/S2056989016002607
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C4 H6 N2 S2)2 Cl2]'
_chemical_formula_moiety         'C8 H12 Cl2 N4 S4 Zn'
_chemical_formula_sum            'C8 H12 Cl2 N4 S4 Zn'
_chemical_formula_weight         428.73
_chemical_name_systematic
;
Dichloridobis(dimethyl
<i>N</i>-cyanodithioiminocarbonate)zinc
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.0839(16)
_cell_angle_beta                 87.4301(16)
_cell_angle_gamma                79.9801(16)
_cell_formula_units_Z            2
_cell_length_a                   8.8574(5)
_cell_length_b                   8.8833(6)
_cell_length_c                   11.2391(7)
_cell_measurement_reflns_used    8988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.33
_cell_volume                     833.14(9)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa X8 APEXII'
_diffrn_measurement_method       'combination of \w and \f-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  0.0186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13605
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.578
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0275P)^2^+0.4996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                3939
_reflns_number_total             4239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5443sup1.cif
_cod_data_source_block           I
_cod_database_code               2241581
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.703
_shelx_hkl_checksum              89587
_shelx_res_checksum              99123
_cod_database_fobs_code 2241581