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_4331712
_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            'As F11 H N Te Xe'
_chemical_formula_weight         557.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                86.736(3)
_cell_angle_beta                 84.064(3)
_cell_angle_gamma                85.531(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3898(3)
_cell_length_b                   7.0580(3)
_cell_length_c                   12.5326(4)
_cell_measurement_temperature    164(2)
_cell_volume                     472.18(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      164(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2202
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    10.295
_exptl_crystal_density_diffrn    3.924
_exptl_crystal_F_000             492
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.0176(14)
_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_all   1.080
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0972
_refine_ls_wR_factor_obs         0.0946
_reflns_number_observed          1932
_reflns_number_total             2202
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic051451tsup1.cif
_cod_data_source_block           F5TeN(H)Xe+AsF6-
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H As F11 N Te Xe'
_cod_database_code               4331712