#------------------------------------------------------------------------------
#$Date: 2017-08-02 03:33:06 +0300 (Wed, 02 Aug 2017) $
#$Revision: 199444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/78/2007881.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007881
loop_
_publ_author_name
' Ishida, Hiroyuki'
' Kashino, Setsuo'
_publ_section_title
;
 Bis(dimethylammonium) Hexachlorotellurate(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1811
_journal_page_last               1813
_journal_paper_doi               10.1107/S0108270198009226
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C2 H8 N)2 [Te Cl6]'
_chemical_formula_moiety         '(C2 H8 N)2 , [Te Cl6]'
_chemical_formula_sum            'C4 H16 Cl6 N2 Te'
_chemical_formula_weight         432.50
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.410(4)
_cell_length_b                   14.3920(10)
_cell_length_c                   7.368(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.9
_cell_volume                     785.8(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction        'TEXSAN for Windows (MSC, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      291
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1089
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type
;
\y scans (North et al., 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       6.5E-7(8)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.195
_refine_ls_goodness_of_fit_ref   2.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     39
_refine_ls_number_reflns         605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0340
_refine_ls_wR_factor_ref         0.032
_reflns_number_gt                605
_reflns_number_total             1089
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            bk1402.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        785.7(8)
_cod_original_sg_symbol_H-M      'P n n m    '
_cod_original_formula_sum        'C4 H16 Cl6 N2 Te '
_cod_database_code               2007881
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  +z'
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
'  +x,  +y,  -z'
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_attached_hydrogens
Te 0.0000 0.0000 0.0000 0.04220(10) Uani d ? 1.000 0
Cl(1) 0.1841(3) 0.14810(10) 0.0000 0.0782(6) Uani d ? 1.000 0
Cl(2) 0.19570(10) -0.06638(8) 0.2486(2) 0.0725(4) Uani d ? 1.000 0
N 0.1906(8) 0.1358(4) 0.5000 0.075(2) Uani d ? 1.000 0
C(1) 0.1030(10) 0.2271(4) 0.5000 0.081(2) Uani d ? 1.000 3
C(2) 0.3890(10) 0.1357(5) 0.5000 0.090(3) Uani d ? 1.000 3
H 0.1515 0.1034 0.3947 0.090 Uiso c ? 1.000 0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Te 0.0538(3) 0.0410(3) 0.0319(2) 0.0013(5) 0.0000 0.0000
Cl(1) 0.0950(10) 0.0610(10) 0.0780(10) -0.0330(10) 0.0000 0.0000
Cl(2) 0.0811(9) 0.0806(8) 0.0557(6) 0.0204(7) -0.0194(7) 0.0046(6)
N 0.066(4) 0.061(4) 0.096(4) -0.003(4) 0.0000 0.0000
C(1) 0.101(6) 0.046(4) 0.096(5) 0.013(4) 0.0000 0.0000
C(2) 0.048(5) 0.101(6) 0.122(6) -0.004(5) 0.0000 0.0000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Te -0.772 1.675
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 5 0
0 5 1
-1 2 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Te Cl(1) 5 180.00 ?
Cl(1) Te Cl(2) . 90.52(7) yes
Cl(1) Te Cl(2) 2 89.48(7) yes
Cl(1) Te Cl(2) 5 89.48(7) ?
Cl(1) Te Cl(2) 6 90.52(7) ?
Cl(2) Te Cl(2) 2 86.94(9) yes
Cl(2) Te Cl(2) 5 180.00 ?
Cl(2) Te Cl(2) 6 93.06(9) yes
C(1) N C(2) . 116.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te Cl(1) . . 2.531(3) yes
Te Cl(2) . . 2.524(2) yes
N C(1) . . 1.460(10) yes
N C(2) . . 1.470(10) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) C(1) 3.590(10) . 3 no
Cl(2) N 3.449(8) . . no
Cl(2) N 3.553(8) 2 . no
