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#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/07/4020753.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_4020753
loop_
_publ_author_name
'Kazuo Takimiya'
'Yasushi Konda'
'Hideaki Ebata'
'Naoto Niihara'
'Tetsuo Otsubo'
_publ_section_title
;
 Facile Synthesis, Structure, and Properties of
 Benzo[1,2-b:4,5-b']dichalcogenophenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10569
_journal_page_last               10571
_journal_paper_doi               10.1021/jo051812m
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H6 Te2 '
_chemical_formula_sum            'C10 H6 Te2'
_chemical_formula_weight         381.36
_chemical_melting_point          284.0(10)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.85(2)
_cell_angle_beta                 102.59(2)
_cell_angle_gamma                91.30(2)
_cell_formula_units_Z            2
_cell_length_a                   5.822(2)
_cell_length_b                   8.122(2)
_cell_length_c                   10.292(3)
_cell_measurement_temperature    298.2
_cell_volume                     472.0(2)
_exptl_crystal_density_diffrn    2.683
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '283-285' was changed to '284.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C10 H6 Te2 '
_cod_database_code               4020753
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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 0.20365(6) 0.03604(5) 0.34434(3) 0.0431(1) Uani 1.00 d . . .
Te(2) Te -0.31621(7) -0.32395(5) 0.32785(4) 0.0488(2) Uani 1.00 d . . .
C(1) C -0.109(1) 0.1558(7) 0.3245(6) 0.042(1) Uani 1.00 d . . .
C(2) C -0.2257(9) 0.1553(6) 0.1972(6) 0.037(1) Uani 1.00 d . . .
C(3) C -0.1199(8) 0.0771(6) 0.0922(5) 0.0320(9) Uani 1.00 d . . .
C(4) C 0.1002(8) 0.0067(6) 0.1354(5) 0.0324(10) Uani 1.00 d . . .
C(5) C 0.2164(9) -0.0712(6) 0.0446(5) 0.0334(10) Uani 1.00 d . . .
C(6) C -0.637(1) -0.4423(8) 0.3307(6) 0.048(1) Uani 1.00 d . . .
C(7) C -0.7393(9) -0.5214(7) 0.2134(6) 0.043(1) Uani 1.00 d . . .
C(8) C -0.6258(8) -0.5145(6) 0.1006(5) 0.0312(9) Uani 1.00 d . . .
C(9) C -0.4085(9) -0.4235(6) 0.1276(5) 0.0341(10) Uani 1.00 d . . .
C(10) C -0.2837(9) -0.4063(6) 0.0287(6) 0.037(1) Uani 1.00 d . . .
H(1) H -0.1647 0.2068 0.3993 0.0493 Uiso 1.00 calc . . .
H(2) H -0.3747 0.2062 0.1754 0.0454 Uiso 1.00 calc . . .
H(3) H 0.3625 -0.1223 0.0755 0.0507 Uiso 1.00 calc . . .
H(4) H -0.7003 -0.4395 0.4090 0.0571 Uiso 1.00 calc . . .
H(5) H -0.8852 -0.5838 0.2020 0.0524 Uiso 1.00 calc . . .
H(6) H -0.1386 -0.3408 0.0493 0.0507 Uiso 1.00 calc . . .
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) 2.066(6) . . yes
Te(1) C(4) 2.090(5) . . yes
Te(2) C(6) 2.086(7) . . yes
Te(2) C(9) 2.085(5) . . yes
C(1) C(2) 1.337(8) . . yes
C(1) H(1) 0.957 . . no
C(2) C(3) 1.456(8) . . yes
C(2) H(2) 0.961 . . no
C(3) C(4) 1.415(7) . . yes
C(3) C(5) 1.393(7) . 2_555 yes
C(4) C(5) 1.380(7) . . yes
C(5) H(3) 0.960 . . no
C(6) C(7) 1.318(8) . . yes
C(6) H(4) 0.956 . . no
C(7) C(8) 1.461(8) . . yes
C(7) H(5) 0.957 . . no
C(8) C(9) 1.409(7) . . yes
C(8) C(10) 1.402(7) . 2_445 yes
C(9) C(10) 1.390(8) . . yes
C(10) H(6) 0.959 . . no
