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_7008970
_publ_section_title
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 Perfluoroalkyltellurocarbonyl fluorides, their cyclic dimers and
 perfluoroalkanetellurenyl iodides: preparation and
 reactivity&#x200A;&#x2020;
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_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)(Cl)CTe]2'
_chemical_formula_sum            'C4 Cl2 F6 Te2'
_chemical_formula_weight         488.14
_chemical_name_systematic
;
 trans-2,4-Bis(trifluormethyl)-2,4-dichloro-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                 105.30(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.771(7)
_cell_length_b                   6.749(2)
_cell_length_c                   10.685(2)
_cell_measurement_temperature    293(2)
_cell_volume                     540.5(5)
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6245
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    5.932
_exptl_absorpt_correction_T_max  0.6030
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.999
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.48
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.228
_refine_ls_goodness_of_fit_obs   1.278
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_restrained_S_obs      1.278
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_obs          0.1254
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+10.8639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2535
_refine_ls_wR_factor_obs         0.2431
_reflns_number_observed          1369
_reflns_number_total             1566
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907549f.txt
_cod_data_source_block           (CF3)ClCTe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+10.8639P] 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^)+(0.0609P)^2^+10.8639P] 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_original_sg_symbol_H-M      P21/c
_cod_database_code               7008970