#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004597.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_2004597
loop_
_publ_author_name
'Rajashree, S.'
'Krishna Kumar, R.'
'Udupa, M. R.'
'Seshasayee, R.'
'Aravamudan, G.'
_publ_section_title
;
 The Hemi-Adduct of
 Bis(diethyldithiocarbamato-S,S')tellurium(II) with
 4,4'-Bipyridyl
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              707
_journal_page_last               709
_journal_paper_doi               10.1107/S0108270195012273
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H24 N3 S4 Te'
_chemical_formula_sum            'C15 H24 N3 S4 Te'
_chemical_formula_weight         502.18
_space_group_IT_number           2
_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                82.09(2)
_cell_angle_beta                 84.16(2)
_cell_angle_gamma                77.12(3)
_cell_formula_units_Z            2
_cell_length_a                   7.869(4)
_cell_length_b                   9.677(3)
_cell_length_c                   14.602(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1070.7(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.006
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4069
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_meas      1.61
_exptl_crystal_density_method    'flotation in CCl~4~/CHBr~3~'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.620
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3467
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.02590F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          3467
_reflns_number_total             3688
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            de1011.cif
_cod_data_source_block           de1011a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.02590F^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) +
0.02590F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1070.74
_cod_database_code               2004597
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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 0.09980(2) 0.85235(1) 0.76567(1) 0.0373(4)
S(1) 0.3745(1) 0.6420(1) 0.7822(1) 0.0472(17)
S(2) 0.1200(1) 0.6400(1) 0.6478(1) 0.0514(19)
S(3) -0.0829(1) 1.1010(1) 0.8255(1) 0.0535(19)
S(4) 0.2602(1) 0.9439(1) 0.8822(1) 0.0533(19)
C(1) 0.3083(4) 0.5601(3) 0.6959(2) 0.045(7)
N(1) 0.4083(3) 0.4394(2) 0.6710(2) 0.052(6)
C(2) 0.3547(5) 0.3617(3) 0.6035(3) 0.067(10)
C(3) 0.2545(6) 0.2515(5) 0.6498(4) 0.088(13)
C(4) 0.5797(4) 0.3745(3) 0.7078(2) 0.064(9)
C(5) 0.7280(5) 0.4197(5) 0.6454(3) 0.086(12)
C(6) 0.0897(5) 1.0896(3) 0.8895(2) 0.051(8)
N(2) 0.0953(4) 1.1883(3) 0.9438(2) 0.061(8)
C(7) 0.2441(5) 1.1823(4) 0.9961(2) 0.071(11)
C(8) 0.3840(6) 1.2514(5) 0.9442(4) 0.102(15)
C(9) -0.0534(6) 1.3101(4) 0.9532(3) 0.076(11)
C(10) -0.0473(7) 1.4341(5) 0.8803(3) 0.084(12)
N(3) -0.1833(3) 0.9373(2) 0.6656(2) 0.048(6)
C(11) -0.3175(4) 0.8707(4) 0.6766(2) 0.066(9)
C(12) -0.4403(4) 0.8919(4) 0.6137(2) 0.063(9)
C(13) -0.4338(3) 0.9866(3) 0.5344(2) 0.037(6)
C(14) -0.2938(4) 1.0558(3) 0.5233(2) 0.048(7)
C(15) -0.1752(4) 1.0277(3) 0.5892(2) 0.051(8)
H(21) 0.2908 0.4358 0.5562 0.0676
H(22) 0.4566 0.3236 0.5621 0.0983
H(31) 0.2224 0.2278 0.5877 0.1465
H(32) 0.1663 0.2949 0.6920 0.1204
H(33) 0.3184 0.1765 0.6926 0.1365
H(41) 0.5609 0.4147 0.7668 0.0729
H(42) 0.5848 0.2799 0.7110 0.0444
H(51) 0.6953 0.5260 0.6321 0.0594
H(52) 0.7154 0.3973 0.5851 0.0751
H(53) 0.8386 0.4150 0.6930 0.1119
H(71) 0.1959 1.2127 1.0544 0.0598
H(72) 0.2607 1.0990 1.0097 0.0781
H(81) 0.5096 1.2084 0.9850 0.1031
H(82) 0.2967 1.3872 0.9578 0.1108
H(83) 0.3665 1.2603 0.8674 0.1681
H(91) -0.1842 1.2868 0.9570 0.0950
H(92) -0.0780 1.3458 1.0188 0.1133
H(101) -0.0305 1.3907 0.8513 0.0784
H(102) 0.0594 1.4635 0.8760 0.0705
H(103) -0.1696 1.5246 0.8844 0.1804
H(111) -0.3464 0.8044 0.7308 0.2237
H(121) -0.5618 0.8568 0.6185 0.0895
H(141) -0.2480 1.1179 0.4731 0.1183
H(151) -0.0759 1.1003 0.5960 0.1040
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
S(1) Te S(2) 65.37(2) yes
S(3) Te S(4) 67.04(2) yes
Te S(1) C(1) 90.90(10) yes
Te S(2) C(1) 85.70(10) yes
Te S(3) C(6) 85.60(10) yes
Te S(4) C(6) 89.90(10) yes
S(2) Te N(3) 74.00(10) yes
S(3) Te N(3) 73.60(10) yes
S(1) C(1) S(2) 118.00(10) yes
S(3) C(6) S(4) 117.4(2) yes
S(1) C(1) N(1) 119.1(2) no
S(2) C(1) N(1) 123.0(3) no
C(1) N(1) C(2) 121.5(3) no
C(1) N(1) C(4) 123.2(3) no
N(1) C(2) C(3) 112.0(3) no
N(1) C(4) C(5) 111.8(3) no
S(3) C(6) N(2) 122.2(2) no
S(4) C(6) N(2) 120.4(3) no
C(6) N(2) C(7) 122.7(3) no
C(6) N(2) C(9) 120.6(3) no
N(2) C(7) C(8) 114.6(3) no
N(2) C(9) C(10) 113.8(3) no
Te N(3) C(11) 123.3(2) no
Te N(3) C(15) 118.8(2) no
N(3) C(11) C(12) 123.2(3) no
N(3) C(15) C(14) 124.1(3) no
C(11) C(12) C(13) 121.0(3) no
C(12) C(13) C(14) 115.6(3) no
C(13) C(14) C(15) 119.8(3) no
C(15) N(3) C(11) 116.2(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te S(1) . 2.6240(10) yes
Te S(2) . 2.8260(10) yes
Te S(3) . 2.7200(10) yes
Te S(4) . 2.5730(10) yes
Te N(3) . 2.700(2) yes
C(6) N(2) . 1.333(5) yes
S(1) C(1) . 1.755(3) yes
S(2) C(1) . 1.686(3) yes
S(3) C(6) . 1.701(4) yes
S(4) C(6) . 1.723(3) yes
C(1) N(1) . 1.329(3) yes
N(1) C(2) . 1.464(5) no
N(1) C(4) . 1.476(4) no
C(2) C(3) . 1.510(6) no
C(4) C(5) . 1.511(5) no
N(2) C(7) . 1.448(5) no
N(2) C(9) . 1.475(5) no
C(7) C(8) . 1.500(7) no
C(9) C(10) . 1.497(6) no
N(3) C(11) . 1.340(5) no
N(3) C(15) . 1.325(4) no
C(11) C(12) . 1.363(5) no
C(12) C(13) . 1.378(4) no
C(13) C(13) 2_476 1.477(5) no
C(13) C(14) . 1.397(4) no
C(14) C(15) . 1.367(4) no
