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_4341317
_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            'C9 H4.5 B F11 N1.5 Xe'
_chemical_formula_weight         484.75
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 103.213(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            16
_cell_length_a                   12.752(5)
_cell_length_b                   23.520(5)
_cell_length_c                   19.398(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.94
_cell_volume                     5664(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83113
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.253
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+25.9231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5275
_reflns_number_total             6455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501831j_si_002.cif
_cod_data_source_block           '[C6F5XeF2][BF4]1.5CH3CN'
_cod_depositor_comments
;
Adding full bibliography for 4341317--4341319.cif.

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H18 B4 F44 N6 Xe4'
_cod_original_formula_weight         1939.00
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4341317