Templated Assembly of Sulfide Nanoclusters into Cubic-C3N4 Type Framework
Xianhui Bu; Nanfeng Zheng; Yuqi Li; Pingyun Feng; Journal of the American Chemical Society 125 (2003) 6024–6025; doi:10.1021/ja030103s

data_4113754
_publ_section_title
;
 Templated Assembly of Sulfide Nanoclusters into Cubic-C3N4 Type Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6024
_journal_page_last               6025
_journal_paper_doi               10.1021/ja030103s
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Fe12 In48 S97'
_chemical_formula_weight         9291.38
_chemical_name_common            UCR-8FeInS-DBA
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            4
_cell_length_a                   35.090(4)
_cell_length_b                   35.090(4)
_cell_length_c                   35.090(4)
_cell_measurement_temperature    293(2)
_cell_volume                     43207(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.2286
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65641
_diffrn_reflns_theta_full        19.99
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.367
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             16864
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1349P)^2^+31.9554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                2347
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja030103s_4.cif
_cod_data_source_block           UCR8FeInS
_cod_original_cell_volume        43208(9)
_cod_database_code               4113754