Transition metal complexes with thiosemicarbazide-based ligands. XLIII. Chlorobis(3-methylisothiosemicarbazide-κ^2^<i>N</i>^1^,<i>N</i>^4^)zinc(II) chloride
Novaković, Sladjana B.; Tomić, Zoran D.; Jevtović, Violeta; Leovac, Vukadin M.; Acta Crystallographica Section C 58 (2002) m358–m360; doi:10.1107/S0108270102007564

data_2012765
_publ_section_title
;
 Transition metal complexes with thiosemicarbazide-based ligands.
 XLIII.
 Chlorobis(3-methylisothiosemicarbazide-\k^2^<i>N</i>^1^,<i>N</i>^4^)zinc(II)
 chloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m358
_journal_page_last               m360
_journal_paper_doi               10.1107/S0108270102007564
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn (C2 H7 N3 S)2 Cl]Cl'
_chemical_formula_moiety         'C4 H14 Cl N6 S2 Zn + , Cl -'
_chemical_formula_sum            'C4 H14 Cl2 N6 S2 Zn'
_chemical_formula_weight         346.6
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.402(2)
_cell_length_b                   10.121(3)
_cell_length_c                   13.710(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.36
_cell_measurement_theta_min      12.78
_cell_volume                     1304.6(6)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4392
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983); 1561 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                1913
_reflns_number_total             3730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1563.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2012765
_cod_database_fobs_code          2012765