#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005223.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_7005223
loop_
_publ_author_name
'Tyrra, Wieland'
'Naumann, Dieter'
'Buslei, Sigrid'
'Kremer, Silke'
'Pantenburg, Ingo'
'Scherer, Harald'
_publ_section_title
;
 Perfluoroalkyl(dithiocarbamato) tellurium(II) compounds.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1829
_journal_page_last               1837
_journal_paper_doi               10.1039/b618240b
_journal_year                    2007
_chemical_formula_moiety         'C10 H16 N2 S4 Te'
_chemical_formula_sum            'C10 H16 N2 S4 Te'
_chemical_formula_weight         420.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 92.147(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0940(11)
_cell_length_b                   11.7267(13)
_cell_length_c                   16.101(2)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.53
_cell_volume                     1527.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'IPDS I (Stoe & Cie)'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17701
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0333
_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)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2472
_reflns_number_total             3635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618240b.txt
_cod_data_source_block           ipwt102
_cod_original_cell_volume        1527.1(3)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.62435(3) 0.136769(18) 0.882006(19) 0.05231(10) Uani 1 1 d . . .
C11 C 0.6365(5) 0.2488(3) 1.0582(3) 0.0486(9) Uani 1 1 d . . .
S111 S 0.62396(17) 0.10510(8) 1.06050(8) 0.0701(3) Uani 1 1 d . . .
S112 S 0.65251(14) 0.31892(8) 0.96412(7) 0.0596(3) Uani 1 1 d . . .
N12 N 0.6355(4) 0.3118(2) 1.1265(2) 0.0546(8) Uani 1 1 d . . .
C13 C 0.6435(6) 0.4376(3) 1.1279(3) 0.0719(13) Uani 1 1 d . . .
H13A H 0.5552 0.4704 1.0932 0.129(6) Uiso 1 1 calc R . .
H13B H 0.7488 0.4644 1.1087 0.129(6) Uiso 1 1 calc R . .
C14 C 0.6240(10) 0.4673(5) 1.2162(4) 0.112(2) Uani 1 1 d . . .
H14A H 0.7151 0.5155 1.2353 0.129(6) Uiso 1 1 calc R . .
H14B H 0.5220 0.5094 1.2221 0.129(6) Uiso 1 1 calc R . .
C15 C 0.6209(9) 0.3662(5) 1.2656(4) 0.1018(18) Uani 1 1 d . . .
H15A H 0.5210 0.3647 1.2970 0.129(6) Uiso 1 1 calc R . .
H15B H 0.7152 0.3655 1.3046 0.129(6) Uiso 1 1 calc R . .
C16 C 0.6261(7) 0.2653(4) 1.2112(3) 0.0790(14) Uani 1 1 d . . .
H16A H 0.7222 0.2187 1.2251 0.129(6) Uiso 1 1 calc R . .
H16B H 0.5274 0.2193 1.2162 0.129(6) Uiso 1 1 calc R . .
C21 C 0.6283(5) 0.1742(3) 0.6905(3) 0.0503(9) Uani 1 1 d . . .
S211 S 0.64922(15) 0.27790(8) 0.76720(7) 0.0641(3) Uani 1 1 d . . .
S212 S 0.61072(16) 0.03605(7) 0.71764(8) 0.0679(3) Uani 1 1 d . . .
N22 N 0.6298(4) 0.2095(2) 0.6130(2) 0.0550(8) Uani 1 1 d . . .
C23 C 0.6415(6) 0.3306(3) 0.5876(3) 0.0676(12) Uani 1 1 d . . .
H23A H 0.7503 0.3613 0.6016 0.129(6) Uiso 1 1 calc R . .
H23B H 0.5591 0.3765 0.6143 0.129(6) Uiso 1 1 calc R . .
C24 C 0.6100(7) 0.3275(4) 0.4958(3) 0.0773(14) Uani 1 1 d . . .
H24A H 0.6782 0.3834 0.4689 0.129(6) Uiso 1 1 calc R . .
H24B H 0.4948 0.3443 0.4821 0.129(6) Uiso 1 1 calc R . .
C25 C 0.6525(7) 0.2094(4) 0.4676(3) 0.0846(15) Uani 1 1 d . . .
H25A H 0.7677 0.2050 0.4533 0.129(6) Uiso 1 1 calc R . .
H25B H 0.5839 0.1876 0.4195 0.129(6) Uiso 1 1 calc R . .
C26 C 0.6194(6) 0.1338(4) 0.5404(3) 0.0669(11) Uani 1 1 d . . .
H26A H 0.5105 0.0996 0.5344 0.129(6) Uiso 1 1 calc R . .
H26B H 0.7013 0.0736 0.5455 0.129(6) Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
S211 Te1 S112 79.52(4) . . ?
S211 Te1 S212 66.10(3) . . ?
S112 Te1 S212 145.62(3) . . ?
S211 Te1 S111 145.38(3) . . ?
S112 Te1 S111 65.88(3) . . ?
S212 Te1 S111 148.48(3) . . ?
N12 C11 S111 122.4(3) . . ?
N12 C11 S112 117.6(3) . . ?
S111 C11 S112 119.9(2) . . ?
C11 S111 Te1 81.27(15) . . ?
C11 S112 Te1 92.76(13) . . ?
C11 N12 C16 124.3(3) . . ?
C11 N12 C13 124.6(4) . . ?
C16 N12 C13 111.1(4) . . ?
N12 C13 C14 104.1(4) . . ?
N12 C13 H13A 110.9 . . ?
C14 C13 H13A 110.9 . . ?
N12 C13 H13B 110.9 . . ?
C14 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
C15 C14 C13 110.2(4) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 109.5(5) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N12 C16 C15 104.9(4) . . ?
N12 C16 H16A 110.8 . . ?
C15 C16 H16A 110.8 . . ?
N12 C16 H16B 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
N22 C21 S212 123.5(3) . . ?
N22 C21 S211 116.8(3) . . ?
S212 C21 S211 119.7(3) . . ?
C21 S211 Te1 93.10(14) . . ?
C21 S212 Te1 81.03(15) . . ?
C21 N22 C26 124.3(3) . . ?
C21 N22 C23 124.4(3) . . ?
C26 N22 C23 111.3(4) . . ?
N22 C23 C24 103.8(3) . . ?
N22 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
N22 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C23 C24 C25 106.9(4) . . ?
C23 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 C26 105.0(4) . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
N22 C26 C25 104.9(4) . . ?
N22 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
N22 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 S211 2.4948(12) . ?
Te1 S112 2.5179(10) . ?
Te1 S212 2.8963(13) . ?
Te1 S111 2.8979(14) . ?
C11 N12 1.325(5) . ?
C11 S111 1.688(3) . ?
C11 S112 1.733(4) . ?
N12 C16 1.472(6) . ?
N12 C13 1.476(5) . ?
C13 C14 1.478(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.428(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.474(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 N22 1.316(5) . ?
C21 S212 1.686(4) . ?
C21 S211 1.737(4) . ?
N22 C26 1.467(5) . ?
N22 C23 1.481(5) . ?
C23 C24 1.491(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.501(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.502(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
