Syntheses of [F5TeNH3][AsF6], [F5TeN(H)Xe][AsF6], and F5TeNF2and Characterization by Multi-NMR and Raman Spectroscopy and by Electronic Structure Calculations: The X-ray Crystal Structures of α- and β-F5TeNH2, [F5TeNH3][AsF6], and [F5TeN(H)Xe][AsF6]
Fir, Barbara; Whalen, J. Marc; Mercier, Hélène P. A.; Dixon, David A.; Schrobilgen, Gary J.; Inorganic Chemistry 45 (2006) 1978–1996; doi:10.1021/ic051451t

data_4331714
_publ_section_title
;
 Syntheses of [F5TeNH3][AsF6], [F5TeN(H)Xe][AsF6], and F5TeNF2and
 Characterization by Multi-NMR and Raman Spectroscopy and by Electronic
 Structure Calculations:&#x00A0; The X-ray Crystal Structures of \a- and
 \b-F5TeNH2, [F5TeNH3][AsF6], and [F5TeN(H)Xe][AsF6]
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1978
_journal_page_last               1996
_journal_paper_doi               10.1021/ic051451t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'F5 H2 N Te'
_chemical_formula_weight         238.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.223(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.163(2)
_cell_length_b                   9.083(4)
_cell_length_c                   5.262(2)
_cell_measurement_temperature    160(2)
_cell_volume                     228.43(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2325
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    6.512
_exptl_crystal_density_diffrn    3.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             212
_refine_diff_density_max         1.687
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_coef       0.051(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   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         939
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.731
_refine_ls_shift/su_mean         0.168
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                879
_reflns_number_total             939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051451tsup1.cif
_cod_data_source_block           alphaF5TeNH2
_cod_original_cell_volume        228.44(16)
_cod_original_formula_sum        'H2 F5 N Te'
_cod_database_code               4331714