Assembly of a Supramolecular Cube, [(Cp*WS3Cu3)8Cl8(CN)12Li4] from a Preformed Incomplete Cubane-like Compound [PPh4][Cp*WS3(CuCN)3]
Jian-Ping Lang; Qing-Feng Xu; Zhong-Ning Chen; Brendan F. Abrahams; Journal of the American Chemical Society 125 (2003) 12682–12683; doi:10.1021/ja036995d

data_4114288
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65224783
_publ_contact_author_phone       86-512-65213506
_publ_section_title
;
 Assembly of a Supramolecular Cube, [(Cp*WS3Cu3)8Cl8(CN)12Li4] from a
 Preformed Incomplete Cubane-like Compound [PPh4][Cp*WS3(CuCN)3]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12682
_journal_page_last               12683
_journal_paper_doi               10.1021/ja036995d
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C124 H193 Cl8 Cu24 Li6 N18 O8.50 S24 W8 '
_chemical_formula_sum            'C124 H193 Cl8 Cu24 Li6 N18 O8.5 S24 W8'
_chemical_formula_weight         6162.62
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_date             2003-08-25
_audit_creation_method           'by CrystalStructure v3.16'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.131(3)
_cell_length_b                   17.131(3)
_cell_length_c                   33.136(9)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.2
_cell_volume                     9724(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.16'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.138
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21522
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_exptl_absorpt_coefficient_mu    7.688
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_description       prism
_exptl_crystal_F_000             5914.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1316
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s^2^(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1316
_reflns_number_total             3222
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja036995dsi20030901_092445.cif
_cod_data_source_block           '__L021112a'
_cod_original_cell_volume        9723.8(36)
_cod_original_sg_symbol_H-M      'I 4/m '
_cod_original_formula_sum        'C124 H193 Cl8 Cu24 Li6 N18 O8.50 S24 W8 '
_cod_database_code               4114288