XeF2 Coordination to a Halogen Center; Raman Spectra (n= 1, 2) and X-ray Crystal Structures (n= 2) of [BrOF2][AsF6].nXeF2 and [XOF2][AsF6] (X = Cl, Br)
David S. Brock; Jonathan J. Casalis de Pury; Hélène P. A. Mercier; Gary J. Schrobilgen; Bernard Silvi; Inorganic Chemistry 49 (2010) 6673–6689; doi:10.1021/ic100712y

data_4316067
_publ_section_title
;
 XeF2 Coordination to a Halogen Center; Raman Spectra (n= 1, 2) and X-ray
 Crystal Structures (n= 2) of [BrOF2][AsF6].nXeF2 and [XOF2][AsF6] (X =
 Cl, Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6673
_journal_page_last               6689
_journal_paper_doi               10.1021/ic100712y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'As Br F8 O'
_chemical_formula_weight         322.83
_chemical_name_common            'Br O F2 (As F6)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6144(3)
_cell_length_b                   8.6144(3)
_cell_length_c                   8.6144(3)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      67.4
_cell_measurement_theta_min      0
_cell_volume                     639.26(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10552
_diffrn_reflns_theta_full        33.71
_diffrn_reflns_theta_max         33.71
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    11.679
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(12)
_refine_ls_extinction_coef       0.0042(7)
_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_ref   1.698
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.698
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0096P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                805
_reflns_number_total             838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100712y_si_002_2.cif
_cod_data_source_block           BrOF2+AsF6-
_cod_database_code               4316067