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_4303154
_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            'C60 H59 Cl3 Cu3 I2 O P3 S4 Sn'
_chemical_formula_weight         1686.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.5610(10)
_cell_angle_beta                 104.3620(10)
_cell_angle_gamma                101.8300(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9411(3)
_cell_length_b                   15.9580(3)
_cell_length_c                   16.8180(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.57
_cell_volume                     3453.51(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64000
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  0.5405
_exptl_absorpt_correction_T_min  0.4340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         15819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0602
_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^)+(0.1335P)^2^+8.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                12862
_reflns_number_total             15819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009515_si_001_1.cif
_cod_data_source_block           Cpd1_p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        3453.50(12)
_cod_database_code               4303154