A Large Indium Sulfide Supertetrahedral Cluster Built from Integration of ZnS-like Tetrahedral Shell with NaCl-like Octahedral Core
Tao Wu; Fan Zuo; Le Wang; Xianhui Bu; Shou-Tian Zheng; Richard Ma; Pingyun Feng; Journal of the American Chemical Society 133 (2011) 15886–15889; doi:10.1021/ja2066994

data_4106923
_publ_section_title
;
 A Large Indium Sulfide Supertetrahedral Cluster Built from Integration of
 ZnS-like Tetrahedral Shell with NaCl-like Octahedral Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15886
_journal_page_last               15889
_journal_paper_doi               10.1021/ja2066994
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C2 In40 N9 O8 S66'
_chemical_formula_weight         6986.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_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                   36.0575(14)
_cell_length_b                   26.5202(11)
_cell_length_c                   28.8726(13)
_cell_measurement_temperature    150(2)
_cell_volume                     27609(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27372
_diffrn_reflns_theta_full        16.50
_diffrn_reflns_theta_max         16.50
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    3.778
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             12620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.825
_refine_diff_density_min         -2.492
_refine_diff_density_rms         0.501
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+2000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.3276
_reflns_number_gt                4766
_reflns_number_total             7449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2066994_si_002.cif
_cod_data_source_block           OCF-41-DBU
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4106923