Pushing Up the Size Limit of Chalcogenide Supertetrahedral Clusters: Two- and Three-Dimensional Photoluminescent Open Frameworks from (Cu5In30S54)13- Clusters
Xianhui Bu; Nanfeng Zheng; Yuqi Li; Pingyun Feng; Journal of the American Chemical Society 124 (2002) 12646–12647; doi:10.1021/ja021009z

data_4115232
_publ_section_title
;
 Pushing Up the Size Limit of Chalcogenide Supertetrahedral Clusters: Two-
 and Three-Dimensional Photoluminescent Open Frameworks from
 (Cu5In30S54)13- Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12646
_journal_page_last               12647
_journal_paper_doi               10.1021/ja021009z
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C84.5 H182 Cu5 In30 N13 S54'
_chemical_formula_weight         6873.97
_chemical_name_common            UCR-17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   43.266(6)
_cell_length_b                   43.467(6)
_cell_length_c                   53.721(7)
_cell_measurement_temperature    223(2)
_cell_volume                     101030(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            94923
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.561
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_F_000             52144
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.577
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         16496
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.577
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2776
_refine_ls_wR_factor_ref         0.3123
_reflns_number_gt                8812
_reflns_number_total             16496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021009z_2.cif
_cod_data_source_block           UCR17
_cod_original_cell_volume        101030(23)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C84.50 H182 Cu5 In30 N13 S54'
_cod_database_code               4115232