On the formation of framework indium sulfides
Cahill, Christopher L.; Parise, J. B.; Journal of the Chemical Society, Dalton Transactions  (2000) 1475–; doi:10.1039/a909005c

data_7009159
_publ_section_title
;
 On the formation of framework indium sulfides
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1475
_journal_paper_doi               10.1039/a909005c
_journal_year                    2000
_chemical_formula_sum            'C4 H12 In10 N S18'
_chemical_formula_weight         1799.43
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-10-19T20:00:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.63980
_cell_length_b                   19.63980
_cell_length_c                   31.8342(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      1.22
_cell_measurement_wavelength     0.71073
_cell_volume                     12279.14(15)
_computing_cell_refinement       'SAINT V5.1 (Bruker-AXS, 1998)'
_computing_molecular_graphics    'Wingx (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58366
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       'Trigonal antiprism'
_exptl_crystal_F_000             6568
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_gt    1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         10569
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.074
_refine_ls_wR_factor_gt          0.071
_reflns_number_gt                7889
_reflns_number_total             10569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909005c.txt
_cod_data_source_block           97019c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12279.1(2)
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               7009159