Hexakis(μ~3~-1-methylthiourea-κ^3^<i>S</i>:<i>S</i>:<i>S</i>)hexakis[iodidocopper(I)]
Ahmad, Saeed; Mufakkar, Muhammad; Khan, Islam Ullah; Fun, Hoong-Kun; Waheed, Abdul; Acta Crystallographica Section E 68 (2012) m1405–m1406; doi:10.1107/S1600536812043437

data_2236613
_publ_section_title
;
 Hexakis(\m~3~-1-methylthiourea-\k^3^<i>S</i>:<i>S</i>:<i>S</i>)hexakis[iodidocopper(I)]
;
_journal_coeditor_code           RZ5016
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1405
_journal_page_last               m1406
_journal_paper_doi               10.1107/S1600536812043437
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu6 I6 (C2 H6 N2 S)6]'
_chemical_formula_moiety         'C12 H36 Cu6 I6 N12 S6'
_chemical_formula_sum            'C12 H36 Cu6 I6 N12 S6'
_chemical_formula_weight         1683.65
_chemical_name_systematic
;
Hexakis(\m~3~-1-methylthiourea-
\k^3^<i>S</i>:<i>S</i>:<i>S</i>)hexakis[iodidocopper(I)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.75170(10)
_cell_length_b                   21.75170(10)
_cell_length_c                   7.62690(10)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.21
_cell_volume                     3125.11(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14898
_diffrn_reflns_theta_full        29.83
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.787
_exptl_absorpt_correction_T_max  0.3380
_exptl_absorpt_correction_T_min  0.1788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0202P)^2^+17.0381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                1649
_reflns_number_total             1995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2236613
_cod_database_fobs_code          2236613