Assembly of Supertetrahedral T5 Copper-Indium Sulfide Clusters into a Super-Supertetrahedron of Infinite Order
Le Wang; Tao Wu; Fan Zuo; Xiang Zhao; Xianhui Bu; Jianzhong Wu; Pingyun Feng; Journal of the American Chemical Society 132 (2010) 3283–3285; doi:10.1021/ja9100672

data_4102051
_publ_contact_author_address
;
Department of Chemistry
University of California
Riverside, CA 92521
UNITED STATES OF AMERICA
;
_publ_contact_author_email       chem.le.wang@gmail.com
_publ_contact_author_name        'Le Wang'
_publ_section_title
;
 Assembly of Supertetrahedral T5 Copper-Indium Sulfide Clusters into a
 Super-Supertetrahedron of Infinite Order
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3283
_journal_page_last               3285
_journal_paper_doi               10.1021/ja9100672
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '(C8 H20 N 1+)11n,n(Cu7 In28 S53 11-)'
_chemical_formula_sum            'C88 H220 Cu7 In28 N11 S53'
_chemical_formula_weight         5639.12
_chemical_name_common            CIS-11
_chemical_name_systematic
; 
catena-(undeca(N,N-Dibutylamine) 
bis(tripentacontasulfido-hepta-copper-octaicosa-indium))
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_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                   27.2249(11)
_cell_length_b                   27.2249(11)
_cell_length_c                   27.2249(11)
_cell_measurement_temperature    293(2)
_cell_volume                     20179.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5032
_diffrn_reflns_theta_full        13.93
_diffrn_reflns_theta_max         13.93
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.410
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10252
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1936P)^2^+9528.0381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2920
_refine_ls_wR_factor_ref         0.3683
_reflns_number_gt                238
_reflns_number_total             375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9100672_si_003.cif
_cod_data_source_block           CIS-11
_cod_original_formula_sum        'C88 N11 H220 Cu7 In28 S53'
_cod_database_code               4102051