Assembly of a Heterometallic Polynuclear SnIV−CuICluster Based on Sn(edt)2(edt = Ethane-1,2-dithiolate) as a Metalloligand
Wang, Xin; Sheng, Tian-Lu; Fu, Rui-Biao; Hu, Sheng-Min; Xiang, Sheng-Chang; Wang, Long-Sheng; Wu, Xin-Tao; Inorganic Chemistry 45 (2006) 5236–5238; doi:10.1021/ic060131m

data_4332212
_publ_section_title
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 Assembly of a Heterometallic Polynuclear SnIV&#x2212;CuICluster Based on
 Sn(edt)2(edt = Ethane-1,2-dithiolate) as a Metalloligand
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5236
_journal_page_last               5238
_journal_paper_doi               10.1021/ic060131m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C87 H90 Cl8 Cu4 O9 P4 S12 Sn3'
_chemical_formula_sum            'C87 H90 Cl8 Cu4 O9 P4 S12 Sn3'
_chemical_formula_weight         2682.02
_chemical_name_systematic
; 
 ? 
;
_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            6
_cell_length_a                   18.156(2)
_cell_length_b                   18.156(2)
_cell_length_c                   54.495(10)
_cell_measurement_reflns_used    8107
_cell_measurement_temperature    130.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1730
_cell_volume                     15557(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            39919
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8028
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2500
_refine_diff_density_max         4.638
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0267P)^2^+242.2413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                7653
_reflns_number_total             7923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060131msup1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        15558(4)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4332212