#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012845.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_2012845
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o397
_journal_page_last  o398
_publ_section_title
;
Bis(1-naphthyl)ditelluride
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Schulz Lang, Ernesto'
  'Burrow, Robert Alan'
  'Silveira, Edson Tarabal'
_chemical_name_common  'Di(1-naphthyl)ditelluride'
_chemical_formula_moiety  'C20 H14 Te2'
_chemical_formula_sum  'C20 H14 Te2'
_chemical_formula_weight  509.52
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  16.675(3)
_cell_length_b  7.8710(14)
_cell_length_c  14.339(3)
_cell_angle_alpha  90
_cell_angle_beta  116.839(3)
_cell_angle_gamma  90
_cell_volume  1679.2(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.015
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Te 0.031918(14) 0.90588(3) 0.178213(16) 0.04972(11) Uani d . 1 . . Te
  C1 -0.0527(2) 1.1008(4) 0.0789(3) 0.0440(7) Uani d . 1 . . C
  C2 -0.0237(3) 1.2638(5) 0.1012(3) 0.0564(9) Uani d . 1 . . C
  C3 -0.0751(3) 1.4011(5) 0.0400(4) 0.0643(10) Uani d . 1 . . C
  C4 -0.1556(3) 1.3707(5) -0.0440(3) 0.0587(9) Uani d . 1 . . C
  C5 -0.1885(2) 1.2023(4) -0.0711(2) 0.0455(7) Uani d . 1 . . C
  C6 -0.2713(3) 1.1693(6) -0.1591(3) 0.0595(9) Uani d . 1 . . C
  C7 -0.3023(3) 1.0072(6) -0.1848(3) 0.0666(11) Uani d . 1 . . C
  C8 -0.2522(3) 0.8716(5) -0.1239(3) 0.0634(10) Uani d . 1 . . C
  C9 -0.1716(2) 0.8979(4) -0.0374(3) 0.0502(8) Uani d . 1 . . C
  C10 -0.1365(2) 1.0645(4) -0.0079(2) 0.0400(7) Uani d . 1 . . C
  H2 0.028(2) 1.279(5) 0.158(3) 0.041(9) Uiso d . 1 . . H
  H3 -0.056(3) 1.519(6) 0.053(3) 0.082(13) Uiso d . 1 . . H
  H4 -0.196(3) 1.456(5) -0.083(3) 0.060(11) Uiso d . 1 . . H
  H6 -0.306(3) 1.263(5) -0.198(3) 0.057(10) Uiso d . 1 . . H
  H7 -0.357(3) 0.989(6) -0.243(4) 0.083(14) Uiso d . 1 . . H
  H8 -0.274(3) 0.764(6) -0.139(3) 0.068(13) Uiso d . 1 . . H
  H9 -0.138(3) 0.801(5) 0.004(3) 0.071(12) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Te 0.04689(16) 0.05640(16) 0.04025(15) 0.01063(9) 0.01472(11) -0.00079(9)
  C1 0.0477(18) 0.0447(17) 0.0406(17) 0.0026(12) 0.0210(14) 0.0009(12)
  C2 0.053(2) 0.057(2) 0.056(2) -0.0098(17) 0.0222(19) -0.0091(17)
  C3 0.077(3) 0.0397(19) 0.081(3) -0.0054(18) 0.040(2) -0.0031(18)
  C4 0.072(3) 0.047(2) 0.066(3) 0.0118(18) 0.040(2) 0.0085(17)
  C5 0.0500(18) 0.0481(18) 0.0432(18) 0.0103(14) 0.0254(15) 0.0061(14)
  C6 0.055(2) 0.069(3) 0.051(2) 0.0188(19) 0.0211(18) 0.0149(19)
  C7 0.054(2) 0.076(3) 0.054(2) 0.0060(19) 0.010(2) 0.000(2)
  C8 0.062(2) 0.056(2) 0.059(3) -0.0067(18) 0.016(2) -0.0104(18)
  C9 0.051(2) 0.0456(18) 0.047(2) 0.0025(15) 0.0165(16) 0.0014(15)
  C10 0.0435(17) 0.0432(17) 0.0362(16) 0.0028(12) 0.0205(13) 0.0011(12)
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 C1 . 2.135(3) y
  Te Te 2 2.7110(6) y
  Te C1 5_575 3.856(3) ?
  C1 C2 . 1.358(5) ?
  C1 C10 . 1.419(4) ?
  C2 C3 . 1.412(6) ?
  C2 H2 . 0.89(3) ?
  C3 C4 . 1.360(6) ?
  C3 H3 . 0.97(5) ?
  C4 C5 . 1.420(5) ?
  C4 H4 . 0.94(4) ?
  C5 C6 . 1.412(5) ?
  C5 C10 . 1.428(4) ?
  C6 C7 . 1.363(6) ?
  C6 H6 . 0.94(4) ?
  C7 C8 . 1.393(6) ?
  C7 H7 . 0.93(5) ?
  C8 C9 . 1.372(5) ?
  C8 H8 . 0.90(5) ?
  C9 C10 . 1.420(4) ?
  C9 H9 . 0.97(4) ?
_cod_database_code 2012845