Bis(μ-di-2-pyridyl disulfide-κ^3^<i>N</i>,<i>S</i>:<i>N</i>')di-μ~3~-iodido-di-μ~2~-iodido-tetracopper(I)
Wang, Yu-Hong; Zhu, Xue-Hua; Acta Crystallographica Section E 68 (2012) m18–; doi:10.1107/S160053681105152X

data_2233250
_publ_section_title
;
 Bis(\m-di-2-pyridyl
 disulfide-\k^3^<i>N</i>,<i>S</i>:<i>N</i>')di-\m~3~-iodido-di-\m~2~-iodido-tetracopper(I)
;
_journal_coeditor_code           MW2029
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m18
_journal_paper_doi               10.1107/S160053681105152X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu4 I4 (C10 H8 N2 S2)2]'
_chemical_formula_moiety         'C20 H16 Cu4 I4 N4 S4'
_chemical_formula_sum            'C20 H16 Cu4 I4 N4 S4'
_chemical_formula_weight         1202.37
_chemical_name_systematic
;
Bis(\m-di-2-pyridyl disulfide-\k^3^<i>N</i>,<i>S</i>:<i>N</i>')di-\m~3~-iodido-
di-\m~2~-iodido-tetracopper(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.460(6)
_cell_length_b                   14.434(8)
_cell_length_c                   19.908(12)
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3006(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2001)'
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10455
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    7.198
_exptl_absorpt_correction_T_max  0.5330
_exptl_absorpt_correction_T_min  0.1707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                2944
_reflns_number_total             3410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2029.cif
_cod_data_source_block           I
_cod_database_code               2233250
_cod_database_fobs_code          2233250