#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/41/7204164.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_7204164
loop_
_publ_author_name
'Morikami, Atsushi'
'Takimiya, Kazuo'
'Aso, Yoshio'
'Otsubo, Tetsuo'
_publ_section_title
;
 Novel tellurium containing fulvalene-type electron donors,
 triselenatellurafulvalene (TSTeF) and diselenaditellurafulvalene
 (DSDTeF); synthesis, conductivities and crystal structures of their
 TCNQ complexes
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2431
_journal_paper_doi               10.1039/b104402h
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_analytical     'C6 H4 Se2 Te2'
_chemical_formula_moiety         'C6 H4 Se2 Te2'
_chemical_formula_structural     'C6 H4 Se2 Te2'
_chemical_formula_sum            'C6 H4 Se2 Te2'
_chemical_formula_weight         489.22
_chemical_melting_point          412.6(5)
_chemical_name_common            DSDTeF
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Jun 22 11:53:57 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.46(3)
_cell_angle_beta                 109.79(3)
_cell_angle_gamma                104.14(3)
_cell_formula_units_Z            3
_cell_length_a                   9.088(3)
_cell_length_b                   10.845(3)
_cell_length_c                   8.875(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     731.1(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.03580
_diffrn_orient_matrix_UB_12      -0.03305
_diffrn_orient_matrix_UB_13      -0.12880
_diffrn_orient_matrix_UB_21      -0.09360
_diffrn_orient_matrix_UB_22      -0.08325
_diffrn_orient_matrix_UB_23      -0.02028
_diffrn_orient_matrix_UB_31      -0.07681
_diffrn_orient_matrix_UB_32      0.05249
_diffrn_orient_matrix_UB_33      -0.00951
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3527
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        -5.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             636.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   3.157
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.1420
_refine_ls_shift/su_mean         0.0354
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00005|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                2902
_reflns_number_total             3318
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b104402h.txt
_cod_data_source_block           DSDTeF(neutral)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '139-140C' was changed to '412.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C6 H4 Se2 Te2 '
_cod_database_code               7204164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te(1) Te 0.57057(7) 0.82089(6) 0.42721(8) 0.0519(2) Uani 0.93 d P . .
Te(2) Te 0.19728(8) 0.43640(7) 0.49062(9) 0.0510(2) Uani 0.89 d P . .
Te(3) Te 0.84996(9) 1.16095(7) 1.47491(9) 0.0521(2) Uani 0.86 d P . .
Se(1) Se 0.20139(9) 0.55492(8) 0.16331(9) 0.0501(2) Uani 1.11 d P . .
Se(2) Se 0.5747(1) 0.70404(8) 0.76518(9) 0.0560(2) Uani 1.17 d P . .
Se(3) Se 0.9381(1) 0.94055(9) 1.19542(10) 0.0639(3) Uani 1.22 d P . .
C(1) C 0.3870(8) 0.6484(7) 0.3995(9) 0.035(2) Uani 1.00 d . . .
C(2) C 0.245(1) 0.7235(9) 0.124(1) 0.054(2) Uani 1.00 d . . .
C(3) C 0.389(1) 0.8313(8) 0.225(1) 0.052(2) Uani 1.00 d . . .
C(4) C 0.3874(8) 0.6060(7) 0.5258(8) 0.032(2) Uani 1.00 d . . .
C(5) C 0.439(1) 0.605(1) 0.856(1) 0.060(3) Uani 1.00 d . . .
C(6) C 0.295(1) 0.504(1) 0.755(1) 0.060(3) Uani 1.00 d . . .
C(7) C 0.9604(8) 1.0198(7) 1.4379(9) 0.034(2) Uani 1.00 d . . .
C(8) C 0.818(2) 1.053(1) 1.124(1) 0.079(3) Uani 1.00 d . . .
C(9) C 0.779(1) 1.136(1) 1.229(1) 0.075(3) Uani 1.00 d . . .
H(1) H 0.1631 0.7313 0.0329 0.0666 Uiso 1.00 calc . . .
H(2) H 0.4076 0.9132 0.2037 0.0632 Uiso 1.00 calc . . .
H(3) H 0.4808 0.6340 0.9801 0.0703 Uiso 1.00 calc . . .
H(4) H 0.2348 0.4589 0.8038 0.0786 Uiso 1.00 calc . . .
H(5) H 0.7874 1.0498 1.0096 0.0947 Uiso 1.00 calc . . .
H(6) H 0.7157 1.1866 1.1851 0.0901 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Te Te -0.531 1.675
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Se Se -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 2 -1
-2 2 -2
-1 2 -2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) Te(1) C(3) 87.5(3) 1_555 1_555 1_555 yes
C(4) Te(2) C(6) 87.9(3) 1_555 1_555 1_555 yes
C(7) Te(3) C(9) 89.9(3) 1_555 1_555 1_555 yes
C(1) Se(1) C(2) 91.9(3) 1_555 1_555 1_555 yes
C(4) Se(2) C(5) 91.0(3) 1_555 1_555 1_555 yes
C(7) Se(3) C(8) 91.7(4) 1_555 1_555 1_555 yes
Te(1) C(1) Se(1) 112.3(3) 1_555 1_555 1_555 yes
Te(1) C(1) C(4) 125.4(5) 1_555 1_555 1_555 yes
Se(1) C(1) C(4) 122.3(5) 1_555 1_555 1_555 yes
Se(1) C(2) C(3) 121.6(6) 1_555 1_555 1_555 yes
Se(1) C(2) H(1) 120.3(7) 1_555 1_555 1_555 no
Se(1) C(2) H(2) 146.1(4) 1_555 1_555 1_555 no
C(3) C(2) H(1) 118.1(8) 1_555 1_555 1_555 no
C(3) C(2) H(2) 24.5(4) 1_555 1_555 1_555 no
H(1) C(2) H(2) 93.6(6) 1_555 1_555 1_555 no
Te(1) C(3) C(2) 119.8(6) 1_555 1_555 1_555 yes
Te(1) C(3) H(1) 145.0(4) 1_555 1_555 1_555 no
Te(1) C(3) H(2) 120.0(7) 1_555 1_555 1_555 no
C(2) C(3) H(1) 25.2(4) 1_555 1_555 1_555 no
C(2) C(3) H(2) 120.2(8) 1_555 1_555 1_555 no
H(1) C(3) H(2) 95.1(6) 1_555 1_555 1_555 no
Te(2) C(4) Se(2) 115.0(3) 1_555 1_555 1_555 yes
Te(2) C(4) C(1) 123.3(5) 1_555 1_555 1_555 yes
Se(2) C(4) C(1) 121.7(5) 1_555 1_555 1_555 yes
Se(2) C(5) C(6) 122.2(6) 1_555 1_555 1_555 yes
Se(2) C(5) H(3) 118.3(8) 1_555 1_555 1_555 no
Se(2) C(5) H(4) 147.3(5) 1_555 1_555 1_555 no
C(6) C(5) H(3) 119.5(9) 1_555 1_555 1_555 no
C(6) C(5) H(4) 25.1(4) 1_555 1_555 1_555 no
H(3) C(5) H(4) 94.5(6) 1_555 1_555 1_555 no
Te(2) C(6) C(5) 121.8(7) 1_555 1_555 1_555 yes
Te(2) C(6) H(3) 147.1(5) 1_555 1_555 1_555 no
Te(2) C(6) H(4) 118.8(8) 1_555 1_555 1_555 no
C(5) C(6) H(3) 25.3(4) 1_555 1_555 1_555 no
C(5) C(6) H(4) 119.4(9) 1_555 1_555 1_555 no
H(3) C(6) H(4) 94.1(6) 1_555 1_555 1_555 no
Te(3) C(7) Se(3) 113.9(3) 1_555 1_555 1_555 yes
Te(3) C(7) C(7) 124.2(7) 1_555 1_555 2_778 yes
Se(3) C(7) C(7) 121.8(7) 1_555 1_555 2_778 yes
Se(3) C(8) C(9) 122.6(7) 1_555 1_555 1_555 yes
Se(3) C(8) H(5) 119.0(9) 1_555 1_555 1_555 no
Se(3) C(8) H(6) 147.9(6) 1_555 1_555 1_555 no
C(9) C(8) H(5) 118(1) 1_555 1_555 1_555 no
C(9) C(8) H(6) 25.3(5) 1_555 1_555 1_555 no
H(5) C(8) H(6) 93.1(7) 1_555 1_555 1_555 no
Te(3) C(9) C(8) 121.8(7) 1_555 1_555 1_555 yes
Te(3) C(9) H(5) 147.1(5) 1_555 1_555 1_555 no
Te(3) C(9) H(6) 119.3(8) 1_555 1_555 1_555 no
C(8) C(9) H(5) 25.4(5) 1_555 1_555 1_555 no
C(8) C(9) H(6) 118(1) 1_555 1_555 1_555 no
H(5) C(9) H(6) 93.5(7) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te(1) C(1) 2.069(7) 1_555 1_555 yes
Te(1) C(3) 2.040(8) 1_555 1_555 yes
Te(2) C(4) 2.055(7) 1_555 1_555 yes
Te(2) C(6) 2.031(9) 1_555 1_555 yes
Te(3) C(7) 2.036(7) 1_555 1_555 yes
Te(3) C(9) 1.97(1) 1_555 1_555 yes
Se(1) C(1) 1.958(6) 1_555 1_555 yes
Se(1) C(2) 1.928(8) 1_555 1_555 yes
Se(2) C(4) 1.982(6) 1_555 1_555 yes
Se(2) C(5) 1.963(9) 1_555 1_555 yes
Se(3) C(7) 1.996(7) 1_555 1_555 yes
Se(3) C(8) 1.92(1) 1_555 1_555 yes
C(1) C(4) 1.326(9) 1_555 1_555 yes
C(2) C(3) 1.32(1) 1_555 1_555 yes
C(2) H(1) 0.938 1_555 1_555 no
C(2) H(2) 1.974 1_555 1_555 no
C(3) H(1) 1.946 1_555 1_555 no
C(3) H(2) 0.948 1_555 1_555 no
C(5) C(6) 1.29(1) 1_555 1_555 yes
C(5) H(3) 0.956 1_555 1_555 no
C(5) H(4) 1.930 1_555 1_555 no
C(6) H(3) 1.946 1_555 1_555 no
C(6) H(4) 0.938 1_555 1_555 no
C(7) C(7) 1.34(1) 1_555 2_778 yes
C(8) C(9) 1.30(1) 1_555 1_555 yes
C(8) H(5) 0.948 1_555 1_555 no
C(8) H(6) 1.950 1_555 1_555 no
C(9) H(5) 1.941 1_555 1_555 no
C(9) H(6) 0.952 1_555 1_555 no
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
Te(3) C(1) 3.556(7) 1_555 2_677 ?
Se(1) Se(1) 3.457(2) 1_555 2_565 ?
C(2) C(5) 3.56(1) 1_555 1_554 ?
C(4) C(4) 3.47(1) 1_555 2_666 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te(1) C(1) Se(1) C(2) -25.2(4) 1_555 1_555 1_555 1_555 yes
Te(1) C(1) C(4) Te(2) 178.3(3) 1_555 1_555 1_555 1_555 yes
Te(1) C(1) C(4) Se(2) -1.6(9) 1_555 1_555 1_555 1_555 yes
Te(1) C(3) C(2) Se(1) 0(1) 1_555 1_555 1_555 1_555 yes
Te(2) C(4) Se(2) C(5) -13.8(4) 1_555 1_555 1_555 1_555 yes
Te(2) C(4) C(1) Se(1) 0.9(8) 1_555 1_555 1_555 1_555 yes
Te(2) C(6) C(5) Se(2) 0(1) 1_555 1_555 1_555 1_555 yes
Te(3) C(7) Se(3) C(8) 1.1(5) 1_555 1_555 1_555 1_555 yes
Te(3) C(7) C(7) Te(3) -180.0 1_555 1_555 2_778 2_778 yes
Te(3) C(7) C(7) Se(3) -1(1) 1_555 1_555 2_778 2_778 yes
Te(3) C(9) C(8) Se(3) 2(1) 1_555 1_555 1_555 1_555 yes
Se(1) C(1) Te(1) C(3) 24.6(4) 1_555 1_555 1_555 1_555 yes
Se(1) C(1) C(4) Se(2) -178.9(3) 1_555 1_555 1_555 1_555 yes
Se(2) C(4) Te(2) C(6) 13.8(4) 1_555 1_555 1_555 1_555 yes
Se(3) C(7) Te(3) C(9) -0.2(5) 1_555 1_555 1_555 1_555 yes
Se(3) C(7) C(7) Se(3) 180.0 1_555 1_555 2_778 2_778 yes
C(1) Te(1) C(3) C(2) -15.6(8) 1_555 1_555 1_555 1_555 yes
C(1) Se(1) C(2) C(3) 16.0(8) 1_555 1_555 1_555 1_555 yes
C(1) C(4) Te(2) C(6) -166.1(6) 1_555 1_555 1_555 1_555 yes
C(1) C(4) Se(2) C(5) 166.1(6) 1_555 1_555 1_555 1_555 yes
C(2) Se(1) C(1) C(4) 152.5(6) 1_555 1_555 1_555 1_555 yes
C(3) Te(1) C(1) C(4) -153.0(7) 1_555 1_555 1_555 1_555 yes
C(4) Te(2) C(6) C(5) -9.0(8) 1_555 1_555 1_555 1_555 yes
C(4) Se(2) C(5) C(6) 8.4(9) 1_555 1_555 1_555 1_555 yes
C(7) Te(3) C(9) C(8) -1(1) 1_555 1_555 1_555 1_555 yes
C(7) Se(3) C(8) C(9) -2(1) 1_555 1_555 1_555 1_555 yes
C(7) C(7) Te(3) C(9) 179.2(9) 1_555 2_778 2_778 2_778 yes
C(7) C(7) Se(3) C(8) 179.9(9) 1_555 2_778 2_778 2_778 yes
