Two-Dimensional Indium Sulfide Framework Constructed from Pentasupertetrahedral P1 and Supertetrahedral T2 Clusters
Zhang, Qichun; Bu, Xianhui; Han, Lei; Feng, Pingyun; Inorganic Chemistry 45 (2006) 6684–6687; doi:10.1021/ic060367q

data_4332439
_publ_section_title
;
 Two-Dimensional Indium Sulfide Framework Constructed from
 Pentasupertetrahedral P1 and Supertetrahedral T2 Clusters
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6684
_journal_page_last               6687
_journal_paper_doi               10.1021/ic060367q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C21.67 H47.33 In4 N3.33 S8'
_chemical_formula_weight         1070.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.2027(3)
_cell_length_b                   16.2027(3)
_cell_length_c                   25.0578(10)
_cell_measurement_temperature    273(2)
_cell_volume                     5697.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(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  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31706
_diffrn_reflns_theta_full        22.40
_diffrn_reflns_theta_max         22.40
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.856
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3148
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+3.8781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                3774
_reflns_number_total             4859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060367qsup1.cif
_cod_data_source_block           final
_cod_database_code               4332439