Tetrakis(<i>N</i>-methylthiourea-κ<i>S</i>)copper(I) iodide
Muhammad Mufakkar; Saeed Ahmad; Islam Ullah Khan; Hoong-Kun Fun; Suchada Chantrapromma; Acta Crystallographica Section E 63 (2007) m2384–m2384; doi:10.1107/S160053680704024X

data_2215271
_publ_section_title
;
 Tetrakis(<i>N</i>-methylthiourea-\k<i>S</i>)copper(I) iodide
;
_journal_coeditor_code           SJ2330
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2384
_journal_page_last               m2384
_journal_paper_doi               10.1107/S160053680704024X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H6 N2 S1)4] I'
_chemical_formula_moiety         'C8 H24 Cu N8 S4 + , I -'
_chemical_formula_sum            'C8 H24 Cu I N8 S4'
_chemical_formula_weight         551.08
_chemical_name_systematic
;
Tetrakis(N-methylthiourea-\kS)copper(I) iodide
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5113(6)
_cell_length_b                   12.5113(6)
_cell_length_c                   13.4435(9)
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.49
_cell_measurement_theta_min      2.22
_cell_volume                     2104.3(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19549
_diffrn_reflns_theta_full        37.49
_diffrn_reflns_theta_max         37.49
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.970
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0359P)^2^+1.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2149
_reflns_number_total             2767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2330.cif
_cod_data_source_block           I
_cod_original_cell_volume        2104.4(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2215271
_cod_database_fobs_code          2215271