#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/29/2002929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002929
loop_
_publ_author_name
'Kaduk, J.A.'
'Golab, J.T.'
_publ_section_title
;
 Structures of 2,6-disubstituted naphthalenes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              85
_journal_page_last               94
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H8 O4'
_chemical_formula_weight         216
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.62(2)
_cell_angle_beta                 85.49(2)
_cell_angle_gamma                87.99(2)
_cell_formula_units_Z            1
_cell_length_a                   3.7061(8)
_cell_length_b                   7.4688(14)
_cell_length_c                   8.535(2)
_cell_volume                     235.00(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5406
_[local]_cod_data_source_file    bk0054.cif
_[local]_cod_data_source_block   nda
_cod_original_cell_volume        235.00(6)
_cod_database_code               2002929
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .619(5) .2666(5) .5718(10) .05
C2 .663(4) .2945(9) .7289(8) .05
C3 .636(4) .4675(12) .7819(6) .05
C4 .564(3) .6126(8) .6779(8) .05
C5 .520(5) .5848(5) .5208(9) .05
C7 .763(5) .1425(12) .8485(11) .05
O1 .915(4) .0095(13) .8015(12) .05
O2 .889(4) .2036(11) .9812(11) .05
H1 .69502 .15599 .52971 .08
H2 .9539 .1334 1.0558 .08
H3 .67204 .49483 .88873 .08
H4 .54191 .73661 .71097 .08
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C5 2_666 116.8(5) yes
C1 C2 C7 . 123.0(5) yes
C2 C3 C4 . 120 yes
C4 C5 C5 2_666 118.4(5) yes
C2 C7 O1 . 119.0(9) yes
O1 C7 O2 . 115.1(9) yes
C1 C2 C3 . 120 yes
C3 C2 C7 . 116.9(6) yes
C3 C4 C5 . 120 yes
C4 C5 C1 2_666 120.3(5) yes
C2 C7 O2 . 113.0(9) yes
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
C2 C1 . 1.392 yes
C2 C7 . 1.537(6) yes
C3 C4 . 1.392 yes
C5 C5 2_666 1.351(8) yes
C7 O2 . 1.366(9) yes
C2 C3 . 1.392 yes
C1 C5 2_666 1.428(7) yes
C4 C5 . 1.392 yes
C7 O1 . 1.198(9) yes