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_4321018
_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            'F8 O2 Re Sb'
_chemical_formula_weight         491.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4794(11)
_cell_length_b                   10.039(2)
_cell_length_c                   12.426(3)
_cell_measurement_temperature    293(2)
_cell_volume                     675.1(3)
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5350
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    11.825
_exptl_crystal_density_diffrn    4.840
_exptl_crystal_F_000             856
_refine_diff_density_max         7.037
_refine_diff_density_min         -4.545
_refine_diff_density_rms         0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.253
_refine_ls_goodness_of_fit_obs   1.351
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_restrained_S_obs      1.351
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_obs          0.0443
_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^)+(0.0298P)^2^+18.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1130
_reflns_number_observed          3323
_reflns_number_total             4042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9908221_2.cif
_cod_data_source_block           ReO2F3i.SbF5
_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^)+(0.0298P)^2^+18.0298P] 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^)+(0.0298P)^2^+18.0298P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        675.1(2)
_cod_database_code               4321018