Organotellurium(VI) Azides and Halides
Thomas M. Klapötke; Burkhard Krumm; Kurt Polborn; Ingo Schwab; Journal of the American Chemical Society 126 (2004) 14166–14175; doi:10.1021/ja046637q

data_4113125
_publ_section_title
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 Organotellurium(VI) Azides and Halides
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14166
_journal_page_last               14175
_journal_paper_doi               10.1021/ja046637q
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C12 H10 F4 Te'
_chemical_formula_weight         357.80
_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                60.502(13)
_cell_angle_beta                 66.843(12)
_cell_angle_gamma                69.290(11)
_cell_formula_units_Z            1
_cell_length_a                   6.6539(9)
_cell_length_b                   7.2989(10)
_cell_length_c                   7.8195(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     297.77(8)
_computing_cell_refinement       CAD4(Nonius,_1977)
_computing_data_collection       CAD4(Nonius,_1977)
_computing_data_reduction        process_MOLEN(Fair,_1990)
_computing_molecular_graphics    ZORTEP(Zsolnai,Huttner,_1994)
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       Nonius_MACH3
_diffrn_measurement_method       \o-2\T-scan
_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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1016
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        -3.7
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       plate
_exptl_crystal_F_000             170
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.168
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         933
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_obs          0.0220
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.0487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0540
_refine_ls_wR_factor_obs         0.0540
_reflns_number_observed          932
_reflns_number_total             933
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja046637qsi20040608_112710.cif
_cod_data_source_block           schwab7
_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^)+(0.0421P)^2^+0.0487P] 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^)+(0.0421P)^2^+0.0487P] 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        297.77(7)
_cod_database_code               4113125