Perfluoroalkyltellurocarbonyl fluorides, their cyclic dimers and perfluoroalkanetellurenyl iodides: preparation and reactivity †
Baum, Michael; Beck, Johannes; Haas, Alois; Herrendorf, Wolfgang; Monsé, Christian; Journal of the Chemical Society, Dalton Transactions  (2000) 11–; doi:10.1039/a907549f

data_7008969
_publ_section_title
;
 Perfluoroalkyltellurocarbonyl fluorides, their cyclic dimers and
 perfluoroalkanetellurenyl iodides: preparation and
 reactivity&#x200A;&#x2020;
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              11
_journal_paper_doi               10.1039/a907549f
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_structural     '[(CF3)2CTe]2'
_chemical_formula_sum            'C6 F12 Te2'
_chemical_formula_weight         555.26
_chemical_name_systematic
;
2,2,4,4-Tetrakis(trifluormethyl)-1,3-ditelluretane
;
_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                 105.715(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.603(6)
_cell_length_b                   7.256(6)
_cell_length_c                   11.538(8)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    293(2)
_cell_volume                     612.7(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE STADI 4 four circle diffractometer'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7100
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_T_max  0.6878
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0037(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   1.108
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0249
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.6534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0570
_refine_ls_wR_factor_obs         0.0494
_reflns_number_observed          1423
_reflns_number_total             1789
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907549f.txt
_cod_data_source_block           (CF3)2CTe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.6534P] 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^)+(0.0158P)^2^+0.6534P] 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        613.0(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7008969