Acetic Acid Induced Self-Assembly of Supramolecular Compounds [Et4N]3[(WS4Cu2)2(μ-CN)3].2MeCN and [PPh4][WS4Cu3(μ-CN)2].MeCN from Preformed Clusters [A]2[WS4(CuCN)2] (A = Et4N, PPh4)
Jian-Ping Lang; Chang-Mei Jiao; Shan-Bao Qiao; Wen-Hua Zhang; Brendan F. Abrahams; Inorganic Chemistry 44 (2005) 3664–3668; doi:10.1021/ic048224w

data_1100967
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65213506
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65224783
_publ_section_title
;

Acetic Acid Induced Self-Assembly of Supramolecular Compounds

[Et4N]3[(WS4Cu2)2(\m-CN)3].2MeCN and [PPh4][WS4Cu3(\m-CN)2].MeCN from

Preformed Clusters [A]2[WS4(CuCN)2] (A = Et4N, PPh4)

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3664
_journal_page_last               3668
_journal_paper_doi               10.1021/ic048224w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C56 H46 Cu6 N6 P2 S8 W2 '
_chemical_formula_sum            'C56 H46 Cu6 N6 P2 S8 W2'
_chemical_formula_weight         1870.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 128.202(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.344(3)
_cell_length_b                   10.3195(7)
_cell_length_c                   26.170(3)
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     6439.7(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9942
_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  0.045
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25906
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.852
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5614
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 2.0000\s(Fo^2^) + 0.3000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                5614
_reflns_number_total             7352
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic048224wsi20041217_031201_1.cif
_cod_data_source_block           '[PPh4]2[{WS4Cu3(m-CN)}2(m'-CN)2].2MeCN'
_cod_original_cell_volume        6439.6(10)
_cod_original_formula_sum        'C56 H46 Cu6 N6 P2 S8 W2 '
_cod_database_code               1100967