Perchlorotriphenylcarbenium Hexachloroantimonate(V)
Molins, E.; Mas, M.; Maniukiewicz, W.; Ballester, M.; Castañer, J.; Acta Crystallographica Section C 52 (1996) 2412–2414; doi:10.1107/S0108270196007287

data_2005443
_publ_section_title
;
 Perchlorotriphenylcarbenium Hexachloroantimonate(V)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2412
_journal_page_last               2414
_journal_paper_doi               10.1107/S0108270196007287
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C19 Cl15 1+ , Sb Cl6 1-'
_chemical_formula_structural     '((C6 Cl5)3 C) (Sb Cl6)'
_chemical_formula_sum            'C19 Cl21 Sb'
_chemical_formula_weight         1094.39
_chemical_name_systematic
;
 Perchlorotriphenylcarbonium hexachloroantimonate(V)
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.559(2)
_cell_length_b                   11.559(2)
_cell_length_c                   21.783(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.23
_cell_volume                     2520.5(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5208
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        22.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type
'empirical using azimuthal \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.026
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0887P)^2^+4.8171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1379
_refine_ls_wR_factor_obs         0.1322
_reflns_number_observed          1583
_reflns_number_total             1715
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1351.cif
_cod_data_source_block           AB1351
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0887P)^2^+4.8171P] 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^)+(0.0887P)^2^+4.8171P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2005443