Di-μ-chloro-bis{chloro[3,5-dimethyl-1-(thiocarbamoyl)pyrazole-κ^2^<i>N</i>^2^,<i>S</i>]cadmium(II)}
Radosavljević Evans, Ivana; Mészáros Szécsényi, Katalin; Leovac, Vukadin M.; Acta Crystallographica Section E 61 (2005) m641–m643; doi:10.1107/S1600536805006173

data_2205618
_publ_section_title
Di-\m-chloro-bis{chloro[3,5-dimethyl-1-(thiocarbamoyl)pyrazole-\k^2^<i>N</i>^2^,<i>S</i>]cadmium(II)}
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m641
_journal_page_last               m643
_journal_paper_doi               10.1107/S1600536805006173
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd2 Cl4 (C6 H9 N3 S)2]'
_chemical_formula_moiety         'C12 H18 Cd2 Cl4 N6 S2'
_chemical_formula_sum            'C12 H18 Cd2 Cl4 N6 S2'
_chemical_formula_weight         677.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.213(3)
_cell_angle_beta                 110.427(3)
_cell_angle_gamma                103.074(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7442(11)
_cell_length_b                   8.6866(12)
_cell_length_c                   8.7559(12)
_cell_measurement_reflns_used    3323
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.069
_cell_measurement_theta_min      4.834
_cell_volume                     535.46(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6938
_diffrn_reflns_theta_full        27.379
_diffrn_reflns_theta_max         30.087
_diffrn_reflns_theta_min         2.417
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000565
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[2.82T~0~(x)+3.29T~1~(x)+1.36T~2~(x)]
where T~i~ are Chebychev polynomials and x = F~c~/F~max~
(Watkin, 1994; Prince, 1982)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0544
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                2669
_reflns_number_total             3102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6332.cif
_cod_data_source_block           I
_cod_database_code               2205618