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_4132902
_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 H3 Fe12 In48 N0 O15 S93'
_chemical_formula_weight         9514.26
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   37.421(3)
_cell_length_b                   37.421(3)
_cell_length_c                   20.6962(17)
_cell_measurement_reflns_used    6702
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.369
_cell_measurement_theta_min      2.336
_cell_volume                     25099(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CPAD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            5459
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        17.447
_diffrn_reflns_theta_max         17.447
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    2.886
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       rod
_exptl_crystal_F_000             20385
_platon_squeeze_details
;
;
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2633
_reflns_number_total             5459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07349_si_007.cif
_cod_data_source_block           FIS-1
_cod_database_code               4132902
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              94711
_shelx_hkl_checksum              54264