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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000440.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_2000440
loop_
_publ_author_name
'Fitzgerald, L. J.'
'Gerkin, R. E.'
_publ_section_title
;
 Structure of 2,3-naphthalenedicarboxylic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1971
_journal_page_last               1975
_journal_paper_doi               10.1107/S0108270192003226
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H8 O4'
_chemical_formula_weight         216.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.087(2)
_cell_length_b                   19.222(3)
_cell_length_c                   9.552(2)
_cell_volume                     932.0(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_F_000             448
_cod_data_source_file            st0572.cif
_cod_data_source_block           st0572a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        932.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000440
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .0162(3) .27707(7) .10120(10) 2.91(6)
O(2) .4056(3) .32755(8) .0761(2) 3.44(7)
C(1) .1697(4) .32530(10) .1235(2) 2.23(7)
C(2) .0964(4) .38980(10) .1988(2) 2.02(7)
C(3) .1911(4) .45180(10) .1535(2) 2.45(8)
C(4) .1002(4) .51650(10) .2019(2) 2.27(8)
C(5) .1989(4) .58110(10) .1566(2) 2.99(10)
C(6) .1011(5) .64210(10) .2042(2) 3.14(10)
H(1) .436(5) .2860(10) .015(3) 6.6(7)
H(3) .322(4) .4510(10) .086(2) 2.8(5)
H(5) .339(5) .5800(10) .091(2) 3.8(5)
H(6) .174(4) .6860(10) .175(3) 4.1(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C C(1) O(1) 122.5(2)
C C(1) O(2) 113.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.221(2)
C(1) O(2) 1.311(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 95073