Fluoride Ion Donor Properties of TcO2F3 and ReO2F3: X-ray Crystal Structures of MO2F3.SbF5 (M = Tc, Re) and TcO2F3.XeO2F2 and Raman and NMR Spectroscopic Characterization of MO2F3.PnF5 (Pn = As, Sb), [ReO2F2(CH3CN)2][SbF6], and [Re2O4F5][Sb2F11]
Nicolas LeBlond; David A. Dixon; Gary J. Schrobilgen; Inorganic Chemistry 39 (2000) 2473–2487; doi:10.1021/ic9908221

data_4321019
_publ_section_title
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 Fluoride Ion Donor Properties of TcO2F3 and ReO2F3: X-ray Crystal
 Structures of MO2F3.SbF5 (M = Tc, Re) and TcO2F3.XeO2F2 and Raman and NMR
 Spectroscopic Characterization of MO2F3.PnF5 (Pn = As, Sb),
 [ReO2F2(CH3CN)2][SbF6], and [Re2O4F5][Sb2F11]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2473
_journal_page_last               2487
_journal_paper_doi               10.1021/ic9908221
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'F5 O4 Tc Xe'
_chemical_formula_weight         388.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.895(2)
_cell_length_b                   16.204(3)
_cell_length_c                   5.1982(10)
_cell_measurement_temperature    293(2)
_cell_volume                     665.0(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            609
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    9.215
_exptl_crystal_density_diffrn    3.878
_exptl_crystal_F_000             696
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         538
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0822
_refine_ls_wR_factor_obs         0.0807
_reflns_number_observed          475
_reflns_number_total             538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9908221_3.cif
_cod_data_source_block           F5O4TcXe
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] 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^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321019