Tieftemperaturstruktur von diaquahydrogen(1+) hexachloroantimonat, H~5~O~2~^+^^.^SbCl~6~^{-^}
Minkwitz, Rolf; Hirsch, Claudia; Acta Crystallographica Section C 55 (1999) 703–705; doi:10.1107/S0108270198018058

data_2008467
_publ_section_title
;
 Tieftemperaturstruktur von diaquahydrogen(1+) hexachloroantimonat,
 H~5~O~2~^+^^.^SbCl~6~^{-^}
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              703
_journal_page_last               705
_journal_paper_doi               10.1107/S0108270198018058
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(H5 O2) [Sb Cl6]'
_chemical_formula_moiety         'Cl6 H5 O2 Sb'
_chemical_formula_sum            'Cl6 H5 O2 Sb'
_chemical_formula_weight         371.49
_chemical_name_common
;
Diaquahydrogen(1+) hexachloroantimonat
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.106(2)
_cell_length_b                   6.8310(10)
_cell_length_c                   13.411(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14.99
_cell_measurement_theta_min      8.39
_cell_volume                     990.4(4)
_computing_cell_refinement       'MACH-3 argus'
_computing_data_collection       'MACH-3 argus (Nonius, 19??)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material
' SHELXL93, PARST (Nardelli, 1983), PLATON (Spek, 1982)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       MACH-3
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3312
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 500
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.344
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   '\y-scan (North et al., 1968)'
_exptl_absorpt_process_details   'Nonius MACH-3 argus'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.730
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          -0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          1018
_reflns_number_total             1438
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1325.cif
_cod_data_source_block           m81c2c
_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^)+(0.0239P)^2^] 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^)+(0.0239P)^2^]
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        990.4(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008467
_cod_database_fobs_code          2008467