Di-μ-thiosemicarbazide-κ^4^<i>S</i>:<i>S</i>-bis[bis(thiosemicarbazide-κ<i>S</i>)copper(I)] diiodide
Jia, Li; Ma, Shou-Xin; Li, Da-Cheng; Acta Crystallographica Section E 64 (2008) m820–; doi:10.1107/S1600536808014001

data_2218348
_publ_section_title
;Di-\m-thiosemicarbazide-\k^4^<i>S</i>:<i>S</i>-bis[bis(thiosemicarbazide-\k<i>S</i>)copper(I)]
 diiodide
;
_journal_coeditor_code           CF2195
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m820
_journal_paper_doi               10.1107/S1600536808014001
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C1 H5 N3 S1)6] I2'
_chemical_formula_moiety         'C6 H30 Cu2 N18 S6 2+, 2 I -'
_chemical_formula_sum            'C6 H30 Cu2 I2 N18 S6'
_chemical_formula_weight         927.72
_chemical_name_systematic
;
Di-\m-thiosemicarbazide-\k^4^S:S-bis[bis(thiosemicarbazide-\kS)copper(I)]
diiodide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.385(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.437(4)
_cell_length_b                   8.4174(15)
_cell_length_c                   22.546(4)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.829
_cell_measurement_theta_min      2.571
_cell_volume                     3007.6(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7573
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    3.917
_exptl_absorpt_correction_T_max  0.4661
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.059P)^2^+7.7455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2135
_reflns_number_total             2636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2195.cif
_cod_data_source_block           I
_cod_original_cell_volume        3007.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218348
_cod_database_fobs_code          2218348