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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000988.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_2000988
loop_
_publ_author_name
'Huang, E. T.'
'Evans, K. L.'
'Fronczek, F. R.'
'Gandour, R. D.'
_publ_section_title
;
 2-[(2,6-Dihydroxyphenyl)ethynyl]benzoic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              763
_journal_page_last               765
_journal_paper_doi               10.1107/S0108270191010594
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C15 H10 O4'
_chemical_formula_sum            'C15 H10 O4'
_chemical_formula_weight         254.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.141(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8584(13)
_cell_length_b                   5.0051(2)
_cell_length_c                   19.381(2)
_cell_volume                     1178.36(19)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.828
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             528
_cod_data_source_file            st0544.cif
_cod_data_source_block           st0544a
_cod_original_cell_volume        1178.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000988
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
O1 .69348(8) .3771(2) .49819(5)
O2 .74330(8) .0633(2) .28024(5)
O3 .53280(7) .8145(2) .43824(5)
O4 .40616(9) 1.1330(3) .41609(5)
C1 .74410(10) .2130(3) .46365(7)
C2 .82040(10) .0304(3) .50510(8)
C3 .87170(10) -.1401(3) .47040(8)
C4 .84900(10) -.1360(3) .39539(8)
C5 .77200(10) .0456(3) .35436(6)
C6 .71929(9) .2240(3) .38767(6)
C7 .63987(9) .4113(3) .34680(6)
C8 .57230(10) .5785(3) .32010(6)
C9 .49160(10) .7688(3) .28103(6)
C10 .46530(10) .7786(3) .20471(7)
C11 .38800(10) .9555(3) .16327(7)
C12 .33540(10) 1.1284(3) .19638(8)
C13 .36020(10) 1.1241(3) .27121(7)
C14 .43791(9) .9460(3) .31453(6)
C15 .46430(10) .9545(3) .39517(6)
H1OH .642(2) .490(5) .4660(10)
H2OH .761(2) -.086(4) .2620(10)
H3OH .4360(10) 1.143(5) .4690(10)
H2 .8400(10) .025(3) .5593(8)
H3 .9230(10) -.266(4) .5004(9)
H4 .8870(10) -.252(3) .3710(8)
H10 .5050(10) .655(3) .1829(8)
H11 .3730(10) .962(4) .1100(10)
H12 .2810(10) 1.251(3) .1664(9)
H13 .3290(10) 1.245(3) .2962(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.353(2)
O2 C5 1.364(2)
O3 C15 1.217(2)
O4 C15 1.312(2)
C1 C2 1.388(2)
C1 C6 1.402(2)
C2 C3 1.381(2)
C3 C4 1.386(2)
C4 C5 1.387(2)
C5 C6 1.400(2)
C6 C7 1.412(2)
C7 C8 1.195(2)
C8 C9 1.429(2)
C9 C10 1.406(2)
C9 C14 1.406(2)
C10 C11 1.376(2)
C11 C12 1.380(2)
C12 C13 1.379(2)
C13 C14 1.395(2)
C14 C15 1.487(2)
O1 H1OH 0.93(2)
O2 H2OH 0.89(2)
O4 H3OH 0.96(2)
C2 H2 1.00(2)
C3 H3 0.96(2)
C4 H4 0.97(2)
C10 H10 0.99(2)
C11 H11 0.99(2)
C12 H12 0.970(10)
C13 H13 0.94(2)
