#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:08:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024890.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_7024890
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            'Cl8 Te2'
_chemical_formula_weight         538.80
_chemical_name_common            'tellurium tetrachloride'
_chemical_name_systematic        'tellurium tetrachloride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.866(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.917(3)
_cell_length_b                   10.3731(18)
_cell_length_c                   15.123(3)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     2367.4(8)
_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, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14235
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.672
_exptl_absorpt_correction_T_max  0.3797
_exptl_absorpt_correction_T_min  0.2395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker-AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.000489(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0142P)²+0.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0300
_reflns_number_gt                3372
_reflns_number_total             3616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922474b.txt
_cod_data_source_block           teclt
_cod_original_cell_volume        2367.4(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7024890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Te1 Te 0.857296(6) 1.025492(10) 0.179982(7) 0.01840(3) Uani 1 1 d
Te2 Te 0.997915(6) 0.732083(10) 0.108309(6) 0.01722(3) Uani 1 1 d
Cl2 Cl 0.75553(3) 1.01234(5) 0.24324(3) 0.03214(10) Uani 1 1 d
Cl1B Cl 0.99953(3) 1.01264(4) 0.12031(3) 0.02376(8) Uani 1 1 d
Cl2B Cl 0.86531(3) 0.74529(4) 0.18273(3) 0.02473(8) Uani 1 1 d
Cl3 Cl 0.75323(3) 1.02196(5) 0.01397(3) 0.03233(10) Uani 1 1 d
Cl6 Cl 0.88290(3) 0.73790(4) -0.05089(3) 0.02880(9) Uani 1 1 d
Cl4 Cl 1.10881(3) 0.74027(4) 0.05866(3) 0.02756(9) Uani 1 1 d
Cl5 Cl 0.99947(3) 0.50890(4) 0.12306(3) 0.02949(9) Uani 1 1 d
Cl1 Cl 0.86624(3) 1.24974(4) 0.18814(4) 0.03550(10) Uani 1 1 d
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 0.01683(5) 0.01867(6) 0.02001(5) 0.00208(3) 0.00859(4) 0.00312(3)
Te2 0.01792(5) 0.01607(6) 0.01835(4) -0.00111(3) 0.00879(4) 0.00030(3)
Cl2 0.0264(2) 0.0420(3) 0.0355(2) 0.00497(18) 0.02051(17) 0.00630(18)
Cl1B 0.02619(19) 0.0228(2) 0.02376(15) 0.00350(13) 0.01254(14) 0.00034(15)
Cl2B 0.02190(18) 0.0256(2) 0.02672(17) -0.00083(14) 0.01105(14) -0.00358(14)
Cl3 0.0251(2) 0.0438(3) 0.02208(16) 0.00331(16) 0.00544(14) 0.00300(17)
Cl6 0.02460(19) 0.0343(2) 0.02145(16) 0.00103(15) 0.00505(14) -0.00294(16)
Cl4 0.02394(19) 0.0320(2) 0.03221(18) 0.00443(16) 0.01750(16) 0.00464(16)
Cl5 0.0421(2) 0.0167(2) 0.03232(18) -0.00032(15) 0.01918(18) 0.00012(17)
Cl1 0.0458(3) 0.0193(2) 0.0416(2) 0.00263(16) 0.0200(2) 0.00383(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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
Cl2 Te1 Cl3 95.93(2)
Cl2 Te1 Cl1 94.553(18)
Cl3 Te1 Cl1 94.142(18)
Cl6 Te2 Cl4 94.89(2)
Cl6 Te2 Cl5 95.366(16)
Cl4 Te2 Cl5 95.274(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Te1 Cl2 2.3208(5)
Te1 Cl3 2.3257(5)
Te1 Cl1 2.3307(6)
Te2 Cl6 2.3134(5)
Te2 Cl4 2.3159(5)
Te2 Cl5 2.3249(6)
