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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000999.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_2000999
loop_
_publ_author_name
'Fitzgerald, L. J.'
'Gallucci, J. C.'
'Gerkin, R. E.'
_publ_section_title
;
 Structure of the sodium salt of 1,4,5,8-naphthalenetetracarboxylic
 acid 4,5-anhydride hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              460
_journal_page_last               465
_journal_paper_doi               10.1107/S0108270191010983
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H7 Na O8'
_chemical_formula_weight         326.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.88(2)
_cell_angle_beta                 110.290(10)
_cell_angle_gamma                100.89(2)
_cell_formula_units_Z            2
_cell_length_a                   9.520(2)
_cell_length_b                   9.549(3)
_cell_length_c                   7.8600(10)
_cell_volume                     611.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.167
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_F_000             332
_cod_data_source_file            st0534.cif
_cod_data_source_block           st0534a
_cod_original_formula_sum        'C14 H7 Na1 O8'
_cod_database_code               2000999
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
Na .02320(10) .08730(10) .2371(2)
O(1) .2112(2) .0152(2) .5159(3)
O(2) .2163(2) .1138(2) .8127(3)
O(3) -.0059(2) .2086(2) .5234(3)
O(4) -.0016(3) .3291(2) .8132(3)
O(5) .8384(2) .6356(2) .7237(3)
O(6) .6902(2) .7795(2) .7614(3)
O(7) .5552(3) .9378(2) .8049(3)
O(10) .1101(3) -.1067(3) .0627(3)
C(1) .3724(3) .2681(3) .7074(4)
C(2) .5125(3) .2543(3) .7053(5)
C(3) .6298(3) .3783(3) .7248(4)
C(4) .6034(3) .5163(3) .7427(4)
C(5) .4393(3) .6827(3) .7731(4)
C(6) .3050(4) .7065(3) .7837(5)
C(7) .1861(4) .5841(3) .7650(5)
C(8) .1997(3) .4401(3) .7339(4)
C(9) .3414(3) .4117(3) .7311(4)
C(10) .4623(3) .5376(3) .7506(4)
C(11) .2560(3) .1239(3) .6830(4)
C(12) .0531(3) .3161(3) .6920(4)
C(13) .7202(3) .6415(3) .7440(4)
C(14) .5603(3) .8102(3) .7838(4)
H(1) .126(5) -.090(5) .504(7)
H(10) .088(4) -.176(4) .099(5)
H(11) .213(5) -.062(5) .125(6)
H(2) .527(3) .155(3) .681(4)
H(3) .722(3) .370(3) .719(4)
H(6) .295(3) .810(3) .804(4)
H(7) .096(3) .602(3) .771(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.369(4)
C(1) C(9) 1.433(4)
C(2) C(3) 1.398(4)
C(3) C(4) 1.367(4)
C(4) C(10) 1.416(4)
C(4) C(13) 1.466(3)
C(5) C(6) 1.366(4)
C(5) C(10) 1.417(4)
C(5) C(14) 1.470(4)
C(6) C(7) 1.400(4)
C(7) C(8) 1.368(4)
C(8) C(9) 1.432(4)
C(13) O(5) 1.199(3)
C(13) O(6) 1.381(3)
C(14) O(6) 1.381(3)
C(14) O(7) 1.197(3)
C(1) C(11) 1.514(3)
C(11) O(1) 1.297(3)
C(11) O(2) 1.224(3)
O(1) H(1) 1.13(4)
C(8) C(12) 1.517(3)
C(12) O(3) 1.283(3)
C(12) O(4) 1.224(3)
