The Largest Supertetrahedral Oxychalcogenide Nanocluster and Its Unique Assembly.
Yang, Huajun; Zhang, Jiaxu; Luo, Min; Wang, Wei; Lin, Haiping; Li, Youyong; Li, Dongsheng; Feng, Pingyun; Wu, Tao; Journal of the American Chemical Society 140 (2018) 11189–11192; doi:10.1021/jacs.8b07349

data_4132899
_publ_section_title
;
 The Largest Supertetrahedral Oxychalcogenide Nanocluster and Its Unique
 Assembly.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11189
_journal_page_last               11192
_journal_paper_doi               10.1021/jacs.8b07349
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C9 In35 N0 O15 S48'
_chemical_formula_weight         5905.67
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   24.8037(8)
_cell_length_b                   24.8037(8)
_cell_length_c                   44.986(3)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.33
_cell_volume                     23968.5(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CPAD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            71585
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.290
_diffrn_reflns_theta_max         23.290
_diffrn_reflns_theta_min         2.101
_exptl_absorpt_coefficient_mu    3.724
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             10628
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.994
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1453P)^2^+644.3359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.3154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4719
_reflns_number_total             6314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07349_si_002.cif
_cod_data_source_block           IOS-1
_cod_original_cell_volume        23969(2)
_cod_database_code               4132899
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70278
_shelx_hkl_checksum              19845