Heterometallic Aggregates of Copper(I) with Metalloligand Sn(edt)2 (edt = ethane-1,2-dithiolate): Syntheses and Structures of [Sn(edt)2Cl(μ-I)(μ3-I)(CuPPh3)3], [Sn(edt)2(μ-Br)2(μ3-Br)2(CuPPh3)4], and [{Sn(edt)2}3(μ-OH)3Cu5(PPh3)8][PF6]2
Yan-Gong Han; Chao Xu; Taike Duan; Fang-Hui Wu; Qian-Feng Zhang; Wa-Hung Leung; Inorganic Chemistry 48 (2009) 8796–8802; doi:10.1021/ic9009515

data_4303155
_publ_section_title
;
Heterometallic Aggregates of Copper(I) with Metalloligand Sn(edt)2 (edt =
ethane-1,2-dithiolate): Syntheses and Structures of
[Sn(edt)2Cl(\m-I)(\m3-I)(CuPPh3)3], [Sn(edt)2(\m-Br)2(\m3-Br)2(CuPPh3)4],
and [{Sn(edt)2}3(\m-OH)3Cu5(PPh3)8][PF6]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8796
_journal_page_last               8802
_journal_paper_doi               10.1021/ic9009515
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C76 H68 Br4 Cu4 P4 S4 Sn'
_chemical_formula_weight         1925.91
_chemical_name_systematic
; 
 ? 
;
_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                   19.8088(2)
_cell_length_b                   19.3467(2)
_cell_length_c                   20.2052(2)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.11
_cell_measurement_theta_min      2.33
_cell_volume                     7743.34(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61252
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  0.5560
_exptl_absorpt_correction_T_min  0.4586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0369
_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^+1.4053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                4916
_reflns_number_total             8860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009515_si_001_2.cif
_cod_data_source_block           Cpd2_pbca
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303155