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#$Date: 2016-03-25 16:08:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024894.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_7024894
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            'C4 H8 Cl4 O2 Te'
_chemical_formula_weight         357.50
_chemical_name_common
;
Tellurium Tetrachloride 1,4-Dioxane Solvate
;
_chemical_name_systematic
;
Tellurium Tetrachloride 1,4-Dioxane Solvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 90.181(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.168(2)
_cell_length_b                   12.863(5)
_cell_length_c                   6.684(2)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.2
_cell_volume                     530.3(3)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'SMART (Bruker-AXS)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6390
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (BRUKER-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         6.105
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0899P)²+0.6577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1495
_reflns_number_total             1629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922474b.txt
_cod_data_source_block           tecl4d
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7024894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.28366(6) 0.2500 0.24613(5) 0.02138(16) Uani 1 2 d S
Cl1 Cl 0.0062(3) 0.2500 -0.0235(3) 0.0335(3) Uani 1 2 d S
Cl2 Cl 0.5762(3) 0.2500 0.5016(3) 0.0373(4) Uani 1 2 d S
Cl3 Cl 0.46587(19) 0.11905(8) 0.07327(16) 0.0311(2) Uani 1 1 d .
O1 O 0.0994(5) 0.0868(2) 0.4097(4) 0.0283(6) Uani 1 1 d .
C1 C -0.0042(10) 0.0072(4) 0.2924(6) 0.0401(12) Uani 1 1 d .
H1A H 0.1037 -0.0463 0.2552 0.048 Uiso 1 1 calc R
H1B H -0.0629 0.0380 0.1678 0.048 Uiso 1 1 calc R
C2 C -0.1850(9) -0.0424(4) 0.4087(7) 0.0371(10) Uani 1 1 d .
H2A H -0.2963 0.0103 0.4413 0.044 Uiso 1 1 calc R
H2B H -0.2544 -0.0974 0.3269 0.044 Uiso 1 1 calc R
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 0.0283(2) 0.0108(2) 0.0251(2) 0.000 0.00124(14) 0.000
Cl1 0.0340(7) 0.0255(7) 0.0409(8) 0.000 -0.0079(6) 0.000
Cl2 0.0476(9) 0.0259(7) 0.0382(8) 0.000 -0.0124(7) 0.000
Cl3 0.0372(5) 0.0198(4) 0.0363(5) -0.0062(3) 0.0025(4) 0.0061(4)
O1 0.0378(16) 0.0206(13) 0.0266(13) 0.0039(10) -0.0015(12) -0.0076(12)
C1 0.058(3) 0.037(2) 0.0246(18) 0.0022(17) -0.0037(19) -0.021(2)
C2 0.044(2) 0.034(2) 0.033(2) 0.0097(17) -0.0091(19) -0.012(2)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl3 Te1 Cl3 92.42(6) 4_565 .
Cl3 Te1 Cl2 89.44(5) 4_565 .
Cl3 Te1 Cl2 89.44(5) . .
Cl3 Te1 Cl1 88.42(5) 4_565 .
Cl3 Te1 Cl1 88.42(5) . .
Cl2 Te1 Cl1 176.92(6) . .
C1 O1 C2 109.8(3) . 3_556
O1 C1 C2 110.5(4) . .
O1 C2 C1 109.5(4) 3_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Cl3 2.3331(12) 4_565
Te1 Cl3 2.3331(11) .
Te1 Cl2 2.4804(17) .
Te1 Cl1 2.4817(17) .
O1 C1 1.438(5) .
O1 C2 1.441(5) 3_556
C1 C2 1.504(7) .
C2 O1 1.441(5) 3_556
