#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/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_paper_doi               10.1107/S0108768191013654
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H8 O4'
_chemical_formula_weight         216.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                     534.97(12)
_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
_cod_data_source_file            st0547.cif
_cod_data_source_block           st0547b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        535.00(10)
_cod_database_code               2100786
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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)
