First X-ray Crystallographic Study of a Benzyl Cation, Cumyl Hexafluoroantimonate(V), and Structural Implications
Thomas Laube; George A. Olah; Robert Bau; Journal of the American Chemical Society 119 (1997) 3087–3092; doi:10.1021/ja9631514

data_4116946
_publ_section_title
;
 First X-ray Crystallographic Study of a Benzyl Cation, Cumyl
 Hexafluoroantimonate(V), and Structural Implications
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3087
_journal_page_last               3092
_journal_paper_doi               10.1021/ja9631514
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C9 H11 F6 Sb'
_chemical_formula_weight         354.93
_chemical_name_systematic
;
 ?
;
_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'
_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                 113.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.751(2)
_cell_length_b                   16.241(2)
_cell_length_c                   11.2000(10)
_cell_measurement_temperature    149(2)
_cell_volume                     2288.4(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2858
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.461
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.623
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.799
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_restrained_S_obs      1.000
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_obs         0.1054
_reflns_number_observed          847
_reflns_number_total             1491
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9631514.cif
_cod_data_source_block           laube4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^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^)+(0.0516P)^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_database_code               4116946