#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100786.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_2100786
loop_
_publ_author_name
'Fitzgerald, L. J.'
'Gallucci, J. C.'
'Gerkin, R. E.'
_publ_section_title
;
 1,2-Naphthalenedicarboxylic acid: structures of channel clathrates and
 an unsolvated crystalline phase
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              290
_journal_page_last               297
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H8 O4'
_chemical_formula_weight         216.19
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.080(10)
_cell_angle_beta                 90.790(10)
_cell_angle_gamma                111.800(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0270(10)
_cell_length_b                   9.2340(10)
_cell_length_c                   7.2560(10)
_cell_volume                     535.00(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             224
_[local]_cod_data_source_file    st0547.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .1000(2) .1479(2) .7228(3)
O(2) .1759(2) .0964(2) .4273(3)
O(3) .2008(3) .6466(3) .6385(3)
O(4) .0753(2) .3759(2) .5275(3)
C(1) .3442(3) .3374(3) .6723(3)
C(2) .3433(3) .4877(3) .6824(3)
C(3) .4855(3) .6308(3) .7548(4)
C(4) .6233(3) .6186(4) .8129(4)
C(5) .7730(3) .4523(4) .8591(4)
C(6) .7754(4) .3045(5) .8451(5)
C(7) .6356(4) .1620(4) .7770(5)
C(8) .4948(3) .1698(4) .7214(4)
C(9) .4872(3) .3221(3) .7308(3)
C(10) .6290(3) .4669(4) .8018(4)
C(11) .1955(3) .1831(3) .5977(4)
C(12) .1939(3) .4979(4) .6104(4)
H(1) -.013(6) .043(6) .660(10)
H(2) .103(4) .638(4) .577(5)
H(3) .4846 .7356 .7628
H(4) .7186 .7161 .8630
H(5) .8694 .5479 .9072
H(6) .8733 .2964 .8827
H(7) .6388 .0576 .7698
H(8) .4000 .0711 .6744
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.372(3)
C(2) C(3) 1.416(3)
C(3) C(4) 1.362(4)
C(4) C(10) 1.401(4)
C(5) C(10) 1.424(4)
C(5) C(6) 1.349(5)
C(6) C(7) 1.399(5)
C(7) C(8) 1.362(4)
C(8) C(9) 1.416(4)
C(9) C(10) 1.421(3)
C(1) C(9) 1.422(3)
C(1) C(11) 1.503(3)
C(2) C(12) 1.484(3)
C(11) O(1) 1.284(3)
C(11) O(2) 1.242(3)
C(12) O(3) 1.309(3)
C(12) O(4) 1.220(3)
O(1) H(1) 1.10(5)
O(3) H(2) 0.95(4)
_cod_database_code 2100786