#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013791.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_2013791
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o60
_journal_page_last  o61
_publ_section_title
;
1,4-Diethynyl-2,5-dimethoxybenzene (ca 150 K)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall '-p 2ybc'
loop_
_publ_author_name
  'Bruce, Michael I'
  'Head, Nicholas J.'
  'Skelton, Brian W.'
  'White, Allan H.  '
_chemical_formula_moiety  'C12 H10 O2'
_chemical_formula_sum  'C12 H10 O2'
_chemical_formula_iupac  'C12 H10 O2'
_chemical_formula_weight  186.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,1/2+y,1/2-z
  -x,-y,-z
  +x,1/2-y,1/2+z
_cell_length_a  9.1110(10)
_cell_length_b  5.9921(7)
_cell_length_c  9.4080(10)
_cell_angle_alpha  90.00000
_cell_angle_beta  106.710(2)
_cell_angle_gamma  90.00000
_cell_volume  491.93(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.257
_diffrn_ambient_temperature  150(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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  C1 .12902(9) .11388(15) .08619(9) .0184(3) Uani ? ? 1.00000 ? ?
  C11 .26167(10) .22987(15) .17564(10) .0206(3) Uani ? ? 1.00000 ? ?
  C12 .37230(11) .32442(18) .25064(11) .0253(4) Uani ? ? 1.00000 ? ?
  C2 .14706(9) -.07129(15) .00091(9) .0185(3) Uani ? ? 1.00000 ? ?
  O2 .29445(7) -.12925(12) .01094(7) .0232(3) Uani ? ? 1.00000 ? ?
  C21 .31587(11) -.30991(18) -.08093(11) .0251(4) Uani ? ? 1.00000 ? ?
  C3 .01834(9) -.18351(15) -.08506(9) .0199(3) Uani ? ? 1.00000 ? ?
  H12 .4603(18) .398(3) .3090(17) .043(4) Uiso ? ? 1.00000 ? ?
  H21a .4284(16) -.323(2) -.0608(15) .032(3) Uiso ? ? 1.00000 ? ?
  H21b .2691(16) -.275(2) -.1866(15) .030(3) Uiso ? ? 1.00000 ? ?
  H21c .2737(14) -.450(2) -.0564(14) .028(3) Uiso ? ? 1.00000 ? ?
  H3 .0288(14) -.312(2) -.1451(14) .025(3) Uiso ? ? 1.00000 ? ?
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
  C1 .0136(3) .0204(4) .0185(3)  .0000(3) .0003(2) -.0007(3)
  C11 .0168(3) .0220(4) .0214(4) .0011(3) .0028(3) -.0002(3)
  C12 .0189(4) .0276(4) .0266(4) -.0024(3) .0020(3) -.0029(3)
  C2 .0125(3) .0219(4) .0190(3) .0020(3) .0011(2)  .0000(3)
  O2 .0132(2) .0290(3) .0250(3) .0036(2) .0019(2) -.0053(3)
  C21 .0214(4) .0273(4) .0264(4) .0056(3) .0068(3) -.0025(3)
  C3 .0151(3) .0217(4) .0205(3) .0011(3) .0012(2) -.0034(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C11 . . 1.4377(11) ?
  C1 C2 . . 1.4063(13) ?
  C1 C3 . 3 1.4031(12) ?
  C11 C12 . . 1.1941(12) ?
  C12 H12 . . .940(14) ?
  C2 O2 . . 1.3638(11) ?
  C2 C3 . . 1.3914(11) ?
  O2 C21 . . 1.4331(13) ?
  C21 H21a . . .991(15) ?
  C21 H21b . . .985(13) ?
  C21 H21c . . .979(14) ?
  C3 H3 . . .974(14) ?
_cod_database_code 2013791