#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:30:38 +0100 (mar 22 de mar de 2016) $
#$Revision: 178902 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/31/4113125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4113125
loop_
_publ_author_name
'Thomas M. Klapötke'
'Burkhard Krumm'
'Kurt Polborn'
'Ingo Schwab'
_publ_section_title
;
 Organotellurium(VI) Azides and Halides
;
_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       ο-2Τ-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
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_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/[σ²(Fo²)+(0.0421P)²+0.0487P] where P=(Fo²+2Fc²)/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
;
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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0336(2) 0.0378(2) 0.0453(2) -0.01813(13) -0.00909(12) -0.01050(12)
F1 0.0526(12) 0.078(2) 0.0645(13) -0.0387(12) -0.0260(10) 0.0002(11)
F2 0.0544(12) 0.0474(11) 0.0753(14) -0.0279(10) 0.0037(11) -0.0244(10)
C1 0.039(2) 0.041(2) 0.044(2) -0.0152(13) -0.0122(13) -0.0078(13)
C2 0.053(2) 0.049(2) 0.058(2) -0.025(2) -0.008(2) -0.016(2)
C3 0.070(3) 0.051(2) 0.062(2) -0.031(2) -0.007(2) -0.010(2)
C4 0.057(2) 0.057(2) 0.053(2) -0.023(2) -0.010(2) 0.004(2)
C5 0.035(2) 0.071(3) 0.056(2) -0.021(2) -0.009(2) -0.007(2)
C6 0.041(2) 0.055(2) 0.056(2) -0.024(2) -0.014(2) -0.009(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te 1.0000 0.0000 0.0000 0.03786(14) Uani 1 d S
F1 F 1.1330(4) -0.0916(4) 0.2116(4) 0.0614(6) Uani 1 d .
F2 F 1.1186(4) 0.2533(4) -0.1414(4) 0.0608(6) Uani 1 d .
C1 C 0.7125(6) 0.1565(5) 0.1507(5) 0.0425(7) Uani 1 d .
C2 C 0.7294(7) 0.3191(6) 0.1839(6) 0.0527(8) Uani 1 d .
H2 H 0.8656(7) 0.3584(6) 0.1404(6) 0.063 Uiso 1 calc R
C3 C 0.5397(8) 0.4206(7) 0.2826(6) 0.0620(10) Uani 1 d .
H3 H 0.5469(8) 0.5309(7) 0.3062(6) 0.074 Uiso 1 calc R
C4 C 0.3382(7) 0.3616(7) 0.3474(6) 0.0621(10) Uani 1 d .
H4 H 0.2106(7) 0.4319(7) 0.4144(6) 0.074 Uiso 1 calc R
C5 C 0.3256(6) 0.1981(7) 0.3129(6) 0.0586(10) Uani 1 d .
H5 H 0.1895(6) 0.1581(7) 0.3577(6) 0.070 Uiso 1 calc R
C6 C 0.5126(6) 0.0946(6) 0.2131(6) 0.0498(8) Uani 1 d .
H6 H 0.5051(6) -0.0145(6) 0.1880(6) 0.060 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F2 Te1 F2 180.0 2_755 .
F2 Te1 F1 89.61(11) 2_755 2_755
F2 Te1 F1 90.39(11) . 2_755
F2 Te1 F1 90.39(11) 2_755 .
F2 Te1 F1 89.61(11) . .
F1 Te1 F1 180.0 2_755 .
F2 Te1 C1 89.78(12) 2_755 2_755
F2 Te1 C1 90.22(12) . 2_755
F1 Te1 C1 89.85(11) 2_755 2_755
F1 Te1 C1 90.15(11) . 2_755
F2 Te1 C1 90.22(12) 2_755 .
F2 Te1 C1 89.78(12) . .
F1 Te1 C1 90.15(11) 2_755 .
F1 Te1 C1 89.85(11) . .
C1 Te1 C1 180.0 2_755 .
C2 C1 C6 122.4(3) . .
C2 C1 Te1 118.6(3) . .
C6 C1 Te1 119.0(3) . .
C3 C2 C1 118.1(4) . .
C2 C3 C4 120.9(4) . .
C5 C4 C3 120.0(4) . .
C4 C5 C6 120.4(4) . .
C5 C6 C1 118.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 F2 1.896(2) 2_755
Te1 F2 1.896(2) .
Te1 F1 1.900(2) 2_755
Te1 F1 1.900(2) .
Te1 C1 2.088(3) 2_755
Te1 C1 2.088(3) .
C1 C2 1.381(5) .
C1 C6 1.381(5) .
C2 C3 1.369(6) .
C3 C4 1.378(7) .
C4 C5 1.382(7) .
C5 C6 1.372(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
F2 Te1 C1 C2 151.3(3) 2_755
F2 Te1 C1 C2 -28.7(3) .
F1 Te1 C1 C2 -119.1(3) 2_755
F1 Te1 C1 C2 60.9(3) .
C1 Te1 C1 C2 21.9(1000) 2_755
F2 Te1 C1 C6 -28.9(3) 2_755
F2 Te1 C1 C6 151.1(3) .
F1 Te1 C1 C6 60.7(3) 2_755
F1 Te1 C1 C6 -119.3(3) .
C1 Te1 C1 C6 -158.3(1000) 2_755
C6 C1 C2 C3 0.1(6) .
Te1 C1 C2 C3 179.9(3) .
C1 C2 C3 C4 0.2(6) .
C2 C3 C4 C5 0.0(6) .
C3 C4 C5 C6 -0.4(6) .
C4 C5 C6 C1 0.7(6) .
C2 C1 C6 C5 -0.6(6) .
Te1 C1 C6 C5 179.6(3) .
