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_4115231
_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-16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 112.761(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.615(9)
_cell_length_b                   27.648(9)
_cell_length_c                   28.548(9)
_cell_measurement_temperature    293(2)
_cell_volume                     20099(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1574
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31369
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    4.475
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_F_000             13036
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2302
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2944
_refine_ls_wR_factor_ref         0.3506
_reflns_number_gt                3464
_reflns_number_total             9388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021009z_1.cif
_cod_data_source_block           UCR16
_cod_original_formula_sum        'C84.50 H182 Cu5 In30 N13 S54'
_cod_database_code               4115231