#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001524.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_2001524
loop_
_publ_author_name
'Kumar, R. K.'
'Aravamudan, G.'
'Udupa, M. R.'
'Seshasayee, M.'
'Hamor, T. A.'
_publ_section_title
;
 Structure of bis(diethyldithiocarbamato)diiodotellurium(IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1328
_journal_page_last               1330
_journal_paper_doi               10.1107/S0108270192012745
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H20 I2 N2 S4 Te'
_chemical_formula_weight         677.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Liberman (1970)'
_cell_angle_alpha                108.02(4)
_cell_angle_beta                 93.66(3)
_cell_angle_gamma                118.44(3)
_cell_formula_units_Z            2
_cell_length_a                   10.809(3)
_cell_length_b                   10.947(6)
_cell_length_c                   10.955(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      8
_cell_volume                     1048.8(9)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5560
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    2.14
_exptl_crystal_density_meas      2.16
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'stubby needles'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.43
_refine_ls_goodness_of_fit_obs   0.995
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4049
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²|Fₒ|+0.001943|Fc|²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          4049
_reflns_number_total             4805
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1024.cif
_cod_data_source_block           ab1024_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/(\s^2^|F~o~|+0.001943|F~c~|^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(\s^2^|F~o~|+0.001943|F~c~|^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1048.78
_cod_database_code               2001524
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Te .09179(3) .23976(4) .16025(3) .0366(2)
I(1) .35614(4) .41702(6) .36099(4) .0586(2)
I(2) -.18020(4) .02714(5) -.06900(5) .0532(2)
S(1) .2416(2) .2847(2) -.0283(2) .0483(7)
S(2) .1350(2) .4731(2) .1218(2) .0474(7)
S(3) -.0476(2) .3270(2) .3083(2) .0491(8)
S(4) -.0258(2) .0701(2) .3123(2) .0616(11)
C(1) -.0944(7) .1824(7) .3644(7) .055(3)
N(1) -.1816(8) .1670(7) .4457(7) .081(4)
C(2) -.2503(12) .2580(10) .4789(11) .093(6)
C(3) -.3917(12) .1890(13) .3697(15) .112(8)
C(6) .2286(6) .4415(7) .0047(5) .042(3)
N(2) .2805(5) .5316(6) -.0582(5) .046(2)
C(7) .2857(7) .6784(8) -.0152(8) .057(4)
C(8) .4311(9) .8042(10) .0795(14) .104(6)
C(9) .3465(7) .4999(9) -.1692(7) .060(4)
C(10) .2183(12) .3951(13) -.2994(9) .106(6)
C(4) -.279(3) .020(3) .458(2) .034(5)
C(5) -.212(3) .081(3) .607(3) .075(7)
C(42) -.1957(15) .0560(16) .5208(15) .101(4)
C(52) -.3258(16) -.0983(18) .4319(17) .102(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
I(1) Te I(2) 173.80(10) yes
I(1) Te S(1) 90.50(10) yes
I(1) Te S(2) 90.10(10) yes
I(1) Te S(3) 94.00(10) yes
I(1) Te S(4) 88.10(10) yes
I(1) Te I(2^i^) 86.50(10) yes
I(2) Te S(1) 86.30(10) yes
I(2) Te S(2) 93.60(10) yes
I(2) Te S(3) 91.70(10) yes
I(2) Te S(4) 91.80(10) yes
I(2) Te I(2^i^) 87.50(10) yes
S(1) Te S(2) 67.90(10) yes
S(1) Te S(3) 145.00(10) yes
S(1) Te S(4) 148.20(10) yes
S(1) Te I(2^i^) 72.80(10) yes
S(2) Te S(3) 77.30(10) yes
S(2) Te S(4) 143.80(10) yes
S(2) Te I(2^i^) 140.60(10) yes
S(3) Te S(4) 66.70(10) yes
S(3) Te I(2^i^) 142.10(10) yes
S(4) Te I(2^i^) 75.40(10) yes
Te S(1) C(6) 84.7(3) yes
Te S(2) C(6) 90.1(3) yes
Te S(3) C(1) 90.8(3) yes
Te S(4) C(1) 84.1(3) yes
S(1) C(6) S(2) 117.2(4) yes
S(1) C(6) N(2) 122.6(5) yes
S(2) C(6) N(2) 120.1(5) yes
C(6) N(2) C(7) 121.4(5) yes
C(6) N(2) C(9) 122.0(5) yes
N(2) C(7) C(8) 110.2(7) yes
N(2) C(9) C(10) 106.8(6) yes
C(7) N(2) C(9) 116.4(5) yes
N(1) C(4) C(5) 93.9(18) yes
C(2) N(1) C(4) 107.5(11) yes
C(2) N(1) C(42) 120.8(8) yes
C(4) N(1) C(42) 34.3(11) yes
S(3) C(1) S(4) 118.1(4) yes
S(3) C(1) N(1) 117.8(5) yes
S(4) C(1) N(1) 124.1(5) yes
C(1) N(1) C(2) 122.4(7) yes
C(1) N(1) C(4) 123.4(10) yes
C(1) N(1) C(42) 116.5(7) yes
N(1) C(2) C(3) 111.2(9) yes
N(1) C(42) C(52) 105.4(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Te I(1) 2.835(2) yes
Te I(2) 3.048(2) yes
Te S(1) 2.726(2) yes
Te S(2) 2.544(3) yes
Te S(3) 2.556(2) yes
Te S(4) 2.788(3) yes
Te I(2^i^) 3.380(2) yes
S(1) C(6) 1.717(9) yes
S(2) C(6) 1.736(7) yes
S(3) C(1) 1.737(9) yes
S(4) C(1) 1.696(9) yes
C(1) N(1) 1.326(11) yes
C(2) N(1) 1.480(17) yes
C(4) N(1) 1.50(3) yes
C(42) N(1) 1.62(2) yes
C(2) C(3) 1.564(17) yes
C(6) N(2) 1.306(9) yes
N(2) C(7) 1.500(11) yes
N(2) C(9) 1.481(10) yes
C(7) C(8) 1.513(10) yes
C(9) C(10) 1.579(11) yes
C(4) C(5) 1.54(4) yes
C(42) C(52) 1.524(16) yes
