#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100785.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_2100785
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
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.086(3)
_cell_length_b                   22.086(3)
_cell_length_c                   9.463(3)
_cell_volume                     4616(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             1792
_cod_data_source_file            st0547.cif
_cod_data_source_block           st0547a
_cod_database_code               2100785
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .84080(10) .09360(10) -.0524(3)
O(2) .75000(10) .07360(10) .0351(3)
O(3) .8015(2) .28300(10) -.1182(4)
O(4) .7563(2) .19360(10) -.1385(3)
C(1) .8065(2) .1584(2) .1257(4)
C(2) .8073(2) .2167(2) .0748(4)
C(3) .8228(2) .2651(2) .1654(5)
C(4) .8352(2) .2545(2) .3034(5)
C(5) .8448(2) .1842(2) .5059(5)
C(6) .8418(2) .1271(3) .5584(5)
C(7) .8276(2) .0784(2) .4708(5)
C(8) .8170(2) .0872(2) .3300(4)
C(9) .8188(2) .1462(2) .2717(4)
C(10) .8334(2) .1958(2) .3607(4)
C(11) .7947(2) .1053(2) .0311(4)
C(12) .7869(2) .2294(2) -.0702(4)
H(1) .831(2) .052(3) -.111(5)
H(2) .779(3) .291(3) -.202(6)
H(3) .8233 .3066 .1299
H(4) .8462 .2882 .3640
H(5) .8538 .2171 .5693
H(6) .8515 .1200 .6572
H(7) .8254 .0362 .5099
H(8) .8060 .0518 .2710
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.374(5)
C(2) C(3) 1.412(6)
C(3) C(4) 1.355(6)
C(4) C(10) 1.407(6)
C(5) C(10) 1.420(6)
C(5) C(6) 1.358(7)
C(6) C(7) 1.393(7)
C(7) C(8) 1.367(5)
C(8) C(9) 1.416(5)
C(9) C(10) 1.418(6)
C(1) C(9) 1.434(5)
C(1) C(11) 1.499(5)
C(2) C(12) 1.471(5)
C(11) O(1) 1.316(4)
C(11) O(2) 1.210(4)
C(12) O(3) 1.310(5)
C(12) O(4) 1.224(5)
O(1) H(1) 1.09(6)
O(3) H(2) 0.95(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 74971