#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311113.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_4311113
loop_
_publ_author_name
'Sari M. Närhi'
'Raija Oilunkaniemi'
'Risto S. Laitinen'
'Markku Ahlgrén'
_publ_section_title
;
 The Reactions of Tellurium Tetrahalides with Triphenylphosphine under
 Ambient Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3742
_journal_page_last               3750
_journal_paper_doi               10.1021/ic049789v
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C4 H8 I6 Te2'
_chemical_formula_weight         1072.70
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5886(19)
_cell_length_b                   19.365(4)
_cell_length_c                   9.6155(19)
_cell_measurement_temperature    150(2)
_cell_volume                     1765.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Nonius kappaccd'
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19133
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    13.767
_exptl_absorpt_correction_T_max  0.4055
_exptl_absorpt_correction_T_min  0.1302
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.815
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.463
_refine_ls_extinction_coef       0.00118(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0544
_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)+(0.0607P)²+51.3193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                2949
_reflns_number_total             3085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049789vsi20040217_084029_7.cif
_cod_data_source_block           cmpd6b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I11 I 0.09903(13) 0.90486(7) -0.01418(11) 0.0437(3) Uani 1 1 d . . .
I21 I 0.13955(10) 0.91502(5) 0.61335(10) 0.0264(3) Uani 1 1 d . . .
I22 I 0.45480(11) 0.76597(5) 0.60538(13) 0.0390(3) Uani 1 1 d . . .
I23 I 0.51394(12) 0.90235(5) 0.93873(10) 0.0318(3) Uani 1 1 d . . .
I24 I 0.78003(10) 0.89909(5) 0.65068(10) 0.0268(3) Uani 1 1 d . . .
I25 I 0.47606(9) 0.92715(5) 0.31571(9) 0.0209(3) Uani 1 1 d . . .
Te1 Te 0.08973(10) 0.91218(5) 0.27038(10) 0.0253(3) Uani 1 1 d . . .
Te2 Te 0.48968(9) 0.90668(4) 0.64740(9) 0.0169(2) Uani 1 1 d . . .
C11 C -0.1356(15) 0.8936(9) 0.2512(18) 0.032(4) Uani 1 1 d . . .
H11A H -0.1718 0.9084 0.3376 0.039 Uiso 1 1 calc R . .
H11B H -0.1866 0.9193 0.1701 0.039 Uiso 1 1 calc R . .
C12 C -0.155(2) 0.8176(10) 0.230(2) 0.053(5) Uani 1 1 d . . .
H12A H -0.1505 0.8058 0.1303 0.064 Uiso 1 1 calc R . .
H12B H -0.2486 0.8036 0.2515 0.064 Uiso 1 1 calc R . .
C13 C -0.041(2) 0.7801(10) 0.324(2) 0.057(6) Uani 1 1 d . . .
H13A H -0.0530 0.7298 0.3080 0.069 Uiso 1 1 calc R . .
H13B H -0.0509 0.7896 0.4232 0.069 Uiso 1 1 calc R . .
C14 C 0.1059(17) 0.8019(9) 0.2973(19) 0.039(4) Uani 1 1 d . . .
H14A H 0.1304 0.7794 0.2118 0.047 Uiso 1 1 calc R . .
H14B H 0.1781 0.7899 0.3784 0.047 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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Te1 I21 Te2 95.22(4) . . ?
Te2 I25 Te2 91.47(3) . 3_676 ?
C14 Te1 C11 84.1(6) . . ?
C14 Te1 I11 93.2(5) . . ?
C11 Te1 I11 95.0(5) . . ?
C14 Te1 I21 84.1(5) . . ?
C11 Te1 I21 94.7(5) . . ?
I11 Te1 I21 169.65(5) . . ?
I22 Te2 I23 96.17(4) . . ?
I22 Te2 I24 92.78(4) . . ?
I23 Te2 I24 93.15(5) . . ?
I22 Te2 I25 89.46(4) . . ?
I23 Te2 I25 174.09(4) . . ?
I24 Te2 I25 84.76(5) . . ?
I22 Te2 I25 177.74(4) . 3_676 ?
I23 Te2 I25 85.87(3) . 3_676 ?
I24 Te2 I25 88.08(3) . 3_676 ?
I25 Te2 I25 88.53(3) . 3_676 ?
I22 Te2 I21 86.30(4) . . ?
I23 Te2 I21 91.78(5) . . ?
I24 Te2 I21 175.06(4) . . ?
I25 Te2 I21 90.37(4) . . ?
I25 Te2 I21 92.67(3) 3_676 . ?
C12 C11 Te1 106.1(11) . . ?
C12 C11 H11A 110.5 . . ?
Te1 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
Te1 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C11 C12 C13 109.3(15) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C14 111.8(17) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 Te1 104.0(12) . . ?
C13 C14 H14A 111.0 . . ?
Te1 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
Te1 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I11 Te1 2.7546(15) . ?
I21 Te1 3.2609(15) . ?
I21 Te2 3.3278(14) . ?
I22 Te2 2.7674(14) . ?
I23 Te2 2.7772(14) . ?
I24 Te2 2.7833(14) . ?
I25 Te2 3.1971(14) . ?
I25 Te2 3.2486(14) 3_676 ?
Te1 C14 2.154(18) . ?
Te1 C11 2.171(14) . ?
Te2 I25 3.2486(14) 3_676 ?
C11 C12 1.49(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.50(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.53(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te2 I21 Te1 C14 84.0(5) . . . . ?
Te2 I21 Te1 C11 167.6(5) . . . . ?
Te2 I21 Te1 I11 8.3(3) . . . . ?
Te2 I25 Te2 I22 178.96(4) 3_676 . . . ?
Te2 I25 Te2 I23 -18.7(4) 3_676 . . . ?
Te2 I25 Te2 I24 -88.20(3) 3_676 . . . ?
Te2 I25 Te2 I25 0.0 3_676 . . 3_676 ?
Te2 I25 Te2 I21 92.66(3) 3_676 . . . ?
Te1 I21 Te2 I22 -81.06(4) . . . . ?
Te1 I21 Te2 I23 -177.13(4) . . . . ?
Te1 I21 Te2 I24 -1.7(5) . . . . ?
Te1 I21 Te2 I25 8.38(4) . . . . ?
Te1 I21 Te2 I25 96.93(3) . . . 3_676 ?
C14 Te1 C11 C12 -14.2(14) . . . . ?
I11 Te1 C11 C12 78.5(13) . . . . ?
I21 Te1 C11 C12 -97.8(13) . . . . ?
Te1 C11 C12 C13 41(2) . . . . ?
C11 C12 C13 C14 -58(2) . . . . ?
C12 C13 C14 Te1 41.3(19) . . . . ?
C11 Te1 C14 C13 -13.7(12) . . . . ?
I11 Te1 C14 C13 -108.4(12) . . . . ?
I21 Te1 C14 C13 81.6(12) . . . . ?
