Synthesis of [F3S\τbNXeF][AsF6] and Structural Study by Multi-NMR and Raman Spectroscopy, Electronic Structure Calculations, and X-ray Crystallography
Gregory L. Smith; Hélène P. A. Mercier; Gary J. Schrobilgen; Inorganic Chemistry 46 (2007) 1369–1378; doi:10.1021/ic061899+

data_4327215
_publ_section_title
;
 Synthesis of [F3S\\tbNXeF][AsF6] and Structural Study by Multi-NMR and
 Raman Spectroscopy, Electronic Structure Calculations, and X-ray
 Crystallography
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1369
_journal_page_last               1378
_journal_paper_doi               10.1021/ic061899+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'As F10 N S Xe'
_chemical_formula_weight         442.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7844(3)
_cell_length_b                   12.3857(4)
_cell_length_c                   16.2550(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1768.56(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34237
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    7.973
_exptl_crystal_density_diffrn    3.322
_exptl_crystal_F_000             1600
_refine_diff_density_max         0.830
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00139(12)
_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   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0011P)^2^+12.7797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                2320
_reflns_number_total             2700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618992Bsi20061003_094028.cif
_cod_data_source_block           F3SNXeF+AsF6-
_cod_database_code               4327215