Xenon(IV)-Carbon Bond of [C6F5XeF2](+); Structural Characterization and Bonding of [C6F5XeF2][BF4], [C6F5XeF2][BF4]·2HF, and [C6F5XeF2][BF4]·nNCCH 3 (n = 1, 2); and the Fluorinating Properties of [C6F5XeF2][BF4].
Koppe, Karsten; Haner, Jamie; Mercier, Hélène P A; Frohn, Hermann-J; Schrobilgen, Gary J.; Inorganic chemistry 53 (2014) 11640–11661; doi:10.1021/ic501831j

data_4341319
_publ_section_title
;
 Xenon(IV)-Carbon Bond of [C6F5XeF2](+); Structural Characterization and
 Bonding of [C6F5XeF2][BF4], [C6F5XeF2][BF4]&#x00B7;2HF, and
 [C6F5XeF2][BF4]&#x00B7;nNCCH 3 (n = 1, 2); and the Fluorinating
 Properties of [C6F5XeF2][BF4].
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11640
_journal_page_last               11661
_journal_paper_doi               10.1021/ic501831j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C6 H2 B F13 Xe'
_chemical_formula_weight         463.19
_chemical_name_common            '(C6 F7 Xe) (B F4) (H2 F2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9660(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1022(2)
_cell_length_b                   19.5471(5)
_cell_length_c                   9.0812(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65
_cell_volume                     1184.94(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24358
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_T_max  0.7490
_exptl_absorpt_correction_T_min  0.5290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.478
_refine_diff_density_min         -3.329
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+6.8442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                3918
_reflns_number_total             4136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501831j_si_002.cif
_cod_data_source_block           '[C6F5XeF2][BF4].2HF'
_cod_depositor_comments
'Adding full bibliography for 4341317--4341319.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4341319