Crystal Structure of ClF4+SbF6-, Normal Coordinate Analyses of ClF4+, BrF4+, IF4+, SF4, SeF4, and TeF4, and Simple Method for Calculating the Effects of Fluorine Bridging on the Structure and Vibrational Spectra of Ions in a Strongly Interacting Ionic Solid
Karl O. Christe; Xiongzhi Zhang; Jeffrey A. Sheehy; Robert Bau; Journal of the American Chemical Society 123 (2001) 6338–6348; doi:10.1021/ja003347a

data_4115594
_publ_section_title
;
 Crystal Structure of ClF4+SbF6-, Normal Coordinate Analyses of ClF4+,
 BrF4+, IF4+, SF4, SeF4, and TeF4, and Simple Method for Calculating the
 Effects of Fluorine Bridging on the Structure and Vibrational Spectra of
 Ions in a Strongly Interacting Ionic Solid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6338
_journal_page_last               6348
_journal_paper_doi               10.1021/ja003347a
_journal_volume                  123
_journal_year                    2001
_chemical_formula_structural     ClF4+SbF6-
_chemical_formula_sum            'Cl F10 Sb'
_chemical_formula_weight         347.20
_chemical_name_common            Tetrafluorochlorine(V+)hexafluoroantimonate(V+)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9570(10)
_cell_length_b                   15.1700(10)
_cell_length_c                   7.9640(10)
_cell_measurement_temperature    193(2)
_cell_volume                     719.69(16)
_computing_molecular_graphics    'SHELXTL 5.10'
_computing_publication_material  'SHELXTL 5.10'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3645
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    4.342
_exptl_crystal_density_diffrn    3.204
_exptl_crystal_F_000             632
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_obs          0.0220
_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^)+(0.0223P)^2^+0.2118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0496
_refine_ls_wR_factor_obs         0.0493
_reflns_number_observed          854
_reflns_number_total             880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja003347a.cif
_cod_data_source_block           lhi6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.2118P] 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^)+(0.0223P)^2^+0.2118P] 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        719.7(2)
_cod_database_code               4115594