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_4322026
_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            'Cs F10 O6 Re3'
_chemical_formula_weight         977.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                113.730(10)
_cell_angle_beta                 91.05(2)
_cell_angle_gamma                92.42(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0110(10)
_cell_length_b                   9.773(2)
_cell_length_c                   10.3310(10)
_cell_measurement_temperature    155(2)
_cell_volume                     646.96(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155(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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6490
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    16.612
_exptl_crystal_density_diffrn    5.018
_exptl_crystal_F_000             836
_refine_diff_density_max         6.674
_refine_diff_density_min         -7.276
_refine_diff_density_rms         0.788
_refine_ls_extinction_coef       0.0019(4)
_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   1.035
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_obs          0.0533
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.0003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1511
_refine_ls_wR_factor_obs         0.1395
_reflns_number_observed          4954
_reflns_number_total             6095
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980695t_4.cif
_cod_data_source_block           CsF10O6Re3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.0003P] 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^)+(0.1050P)^2^+0.0003P] 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        647.0(2)
_cod_database_code               4322026