Lewis Acid Behavior of ReO2F3: Synthesis of (ReO2F3)\ιnfty, ReO2F4-, Re2O4F7-, Re3O6F10-, and ReO2F3(CH3CN) and Study by NMR Spectroscopy, Raman Spectroscopy, and Density Functional Theory Calculations; and X-ray Structures of [Li][ReO2F4], [K][Re2O4F7], [K][Re2O4F7].2ReO2F3, [Cs][Re3O6F10], and ReO3F(CH3CN)2.CH3CN
William J. Casteel; David A. Dixon; Nicolas LeBlond; Philippa E. Lock; Hélène P. A. Mercier; Gary J. Schrobilgen; Inorganic Chemistry 38 (1999) 2340–2358; doi:10.1021/ic980695t

data_4321982
_publ_section_title
;
 Lewis Acid Behavior of ReO2F3: Synthesis of (ReO2F3)\\infty, ReO2F4-,
 Re2O4F7-, Re3O6F10-, and ReO2F3(CH3CN) and Study by NMR Spectroscopy,
 Raman Spectroscopy, and Density Functional Theory Calculations; and X-ray
 Structures of [Li][ReO2F4], [K][Re2O4F7], [K][Re2O4F7].2ReO2F3,
 [Cs][Re3O6F10], and ReO3F(CH3CN)2.CH3CN
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2340
_journal_page_last               2358
_journal_paper_doi               10.1021/ic980695t
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'F4 Li O2 Re'
_chemical_formula_weight         301.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_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            2
_cell_length_a                   4.727(3)
_cell_length_b                   4.727(3)
_cell_length_c                   8.880(7)
_cell_volume                     198.4(2)
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2875
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    16.479
_exptl_crystal_density_diffrn    5.040
_exptl_crystal_F_000             260
_refine_diff_density_max         8.545
_refine_diff_density_min         -4.597
_refine_diff_density_rms         0.642
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.207
_refine_ls_goodness_of_fit_obs   1.200
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_restrained_S_obs      1.200
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+1.2252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1084
_refine_ls_wR_factor_obs         0.1029
_reflns_number_observed          644
_reflns_number_total             666
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980695t_1.cif
_cod_data_source_block           LiReO2F4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+1.2252P] 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^)+(0.0585P)^2^+1.2252P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321982