#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:08:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024887.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_7024887
loop_
_publ_author_name
'Shlykov, Sergey A.'
'Giricheva, Nina I.'
'Titov, Anton V.'
'Szwak, Małgorzata'
'Lentz, Dieter'
'Girichev, Georgiy V.'
_publ_section_title
;
 The structures of tellurium(IV) halides in the gas phase and as solvated
 molecules.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3245
_journal_page_last               3255
_journal_paper_doi               10.1039/b922474b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C7 H8 F4 Te'
_chemical_formula_weight         295.73
_chemical_name_systematic
;
Telluriumtetrafluoride toluolene solvate
;
_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-97
_cell_angle_alpha                107.632(4)
_cell_angle_beta                 96.929(4)
_cell_angle_gamma                108.243(4)
_cell_formula_units_Z            4
_cell_length_a                   7.5829(15)
_cell_length_b                   10.446(2)
_cell_length_c                   13.131(3)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.9
_cell_volume                     914.4(3)
_computing_cell_refinement       'SAINT (BRUKER-AXS)'
_computing_data_collection       'SMART (BRUKER-AXS)'
_computing_data_reduction        'SAINT (BRUKER-AXS)'
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SMART CCD (Bruker-AXS)'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11412
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+5.0917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                4218
_reflns_number_total             5418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922474b.txt
_cod_data_source_block           tef4tla
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te 0.49441(4) 1.12111(3) 0.16806(3) 0.01839(8) Uani 1 1 d .
Te2 Te 0.34167(4) 0.83261(3) 0.33985(3) 0.01771(8) Uani 1 1 d .
F1 F 0.2413(4) 0.9994(3) 0.1116(3) 0.0288(7) Uani 1 1 d .
F2 F 0.4323(5) 1.2415(3) 0.1014(3) 0.0337(7) Uani 1 1 d .
F3 F 0.4162(4) 1.2157(3) 0.2900(3) 0.0300(7) Uani 1 1 d .
F4 F 0.5000 1.0000 0.0000 0.0377(11) Uani 1 2 d S
F5 F 0.4752(4) 0.9556(3) 0.2444(3) 0.0319(7) Uani 1 1 d .
F6 F 0.2155(4) 0.9598(3) 0.3513(2) 0.0276(6) Uani 1 1 d .
F7 F 0.1520(5) 0.7145(3) 0.2098(3) 0.0343(7) Uani 1 1 d .
F8 F 0.1716(5) 0.7488(4) 0.4158(3) 0.0378(8) Uani 1 1 d .
F9 F 0.5000 1.0000 0.5000 0.0463(13) Uani 1 2 d S
C1 C 0.9119(7) 0.3207(6) 0.1597(4) 0.0266(11) Uani 1 1 d .
C2 C 0.8680(7) 0.4020(6) 0.2522(5) 0.0310(12) Uani 1 1 d .
H2 H 0.8353 0.4824 0.2513 0.037 Uiso 1 1 calc R
C3 C 0.8721(8) 0.3649(8) 0.3458(5) 0.0428(16) Uani 1 1 d .
H3 H 0.8409 0.4196 0.4083 0.051 Uiso 1 1 calc R
C4 C 0.9213(8) 0.2488(8) 0.3479(5) 0.0422(16) Uani 1 1 d .
H4 H 0.9245 0.2240 0.4118 0.051 Uiso 1 1 calc R
C5 C 0.9656(8) 0.1695(7) 0.2575(5) 0.0387(14) Uani 1 1 d .
H5 H 0.9984 0.0892 0.2586 0.046 Uiso 1 1 calc R
C6 C 0.9626(7) 0.2062(6) 0.1641(5) 0.0282(11) Uani 1 1 d .
H6 H 0.9959 0.1518 0.1025 0.034 Uiso 1 1 calc R
C7 C 0.9071(10) 0.3601(7) 0.0594(5) 0.0447(16) Uani 1 1 d .
H7A H 0.9720 0.3100 0.0107 0.067 Uiso 1 1 calc R
H7B H 0.9722 0.4648 0.0810 0.067 Uiso 1 1 calc R
H7C H 0.7740 0.3313 0.0208 0.067 Uiso 1 1 calc R
C11 C 0.6290(10) 0.6773(8) 0.2336(5) 0.0409(15) Uani 1 1 d .
C12 C 0.7490(8) 0.7702(7) 0.3338(7) 0.0446(17) Uani 1 1 d .
H12 H 0.8596 0.8473 0.3369 0.054 Uiso 1 1 calc R
C13 C 0.7104(11) 0.7526(8) 0.4306(6) 0.053(2) Uani 1 1 d .
H13 H 0.7941 0.8167 0.4998 0.063 Uiso 1 1 calc R
C14 C 0.5491(13) 0.6408(9) 0.4245(6) 0.056(2) Uani 1 1 d .
H14 H 0.5194 0.6278 0.4899 0.067 Uiso 1 1 calc R
C15 C 0.4311(10) 0.5481(7) 0.3240(8) 0.054(2) Uani 1 1 d .
H15 H 0.3206 0.4702 0.3197 0.065 Uiso 1 1 calc R
C16 C 0.4716(10) 0.5674(7) 0.2309(6) 0.0479(18) Uani 1 1 d .
H16 H 0.3881 0.5025 0.1619 0.058 Uiso 1 1 calc R
C17 C 0.6734(17) 0.6999(14) 0.1299(8) 0.106(4) Uani 1 1 d .
H17A H 0.6336 0.6059 0.0702 0.159 Uiso 1 1 calc R
H17B H 0.8111 0.7514 0.1425 0.159 Uiso 1 1 calc R
H17C H 0.6042 0.7570 0.1096 0.159 Uiso 1 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'
F F 0.0171 0.0103 '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'
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
F1 Te1 F2 86.33(14) . .
F1 Te1 F3 86.55(13) . .
F2 Te1 F3 87.06(14) . .
F1 Te1 F4 78.95(9) . .
F2 Te1 F4 83.00(10) . .
F3 Te1 F4 162.87(10) . .
F1 Te1 F5 77.96(13) . .
F2 Te1 F5 162.88(13) . .
F3 Te1 F5 85.26(12) . .
F4 Te1 F5 100.39(9) . .
F6 Te2 F7 85.33(14) . .
F6 Te2 F8 85.54(14) . .
F7 Te2 F8 87.29(15) . .
F6 Te2 F5 78.52(12) . .
F7 Te2 F5 86.40(14) . .
F8 Te2 F5 163.27(13) . .
F6 Te2 F9 78.42(10) . .
F7 Te2 F9 162.94(10) . .
F8 Te2 F9 86.32(11) . .
F5 Te2 F9 95.32(9) . .
Te1 F4 Te1 180.000(10) . 2_675
Te2 F5 Te1 150.73(15) . .
Te2 F9 Te2 180.0 2_676 .
C6 C1 C2 118.8(5) . .
C6 C1 C7 121.2(5) . .
C2 C1 C7 120.1(5) . .
C3 C2 C1 120.0(6) . .
C4 C3 C2 120.2(6) . .
C5 C4 C3 119.9(5) . .
C4 C5 C6 120.2(6) . .
C1 C6 C5 120.9(5) . .
C16 C11 C12 118.7(6) . .
C16 C11 C17 121.7(8) . .
C12 C11 C17 119.6(8) . .
C11 C12 C13 120.7(6) . .
C14 C13 C12 118.9(6) . .
C15 C14 C13 119.9(6) . .
C16 C15 C14 120.2(7) . .
C15 C16 C11 121.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 F1 1.846(3) .
Te1 F2 1.873(3) .
Te1 F3 1.879(3) .
Te1 F4 2.1994(5) .
Te1 F5 2.223(3) .
Te2 F6 1.847(3) .
Te2 F7 1.878(3) .
Te2 F8 1.886(3) .
Te2 F5 2.171(3) .
Te2 F9 2.1841(5) .
F4 Te1 2.1994(5) 2_675
F9 Te2 2.1841(5) 2_676
C1 C6 1.381(7) .
C1 C2 1.398(8) .
C1 C7 1.493(7) .
C2 C3 1.396(8) .
C3 C4 1.383(10) .
C4 C5 1.372(9) .
C5 C6 1.391(8) .
C11 C16 1.360(10) .
C11 C12 1.373(10) .
C11 C17 1.510(9) .
C12 C13 1.391(10) .
C13 C14 1.376(11) .
C14 C15 1.371(11) .
C15 C16 1.353(10) .
