#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000435.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_2000435
loop_
_publ_author_name
'Heath, E. A.'
'Singh, P.'
'Ebisuzaki, Y.'
_publ_section_title
;
 Structure of p-hydroxybenzoic acid and p-hydroxybenzoic
 acid-acetone complex (2/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1960
_journal_page_last               1965
_journal_paper_doi               10.1107/S0108270192002361
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C7 H6 O3'
_chemical_formula_weight         138.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.508(7)
_cell_length_b                   5.228(2)
_cell_length_c                   6.342(3)
_cell_volume                     612.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      1.525
_exptl_crystal_F_000             288
_cod_data_source_file            cr0372.cif
_cod_data_source_block           cr0372a
_cod_database_code               2000435
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .94079(8) .0501(3) .2353(3) .0381(5)
C2 .89677(8) .0816(3) .4213(2) .0358(5)
C3 .90863(9) .2852(4) .5590(3) .0414(5)
C4 .86951(9) .3085(4) .7373(3) .0413(5)
C5 .81727(8) .1286(3) .7755(2) .0365(5)
C6 .80350(9) -.0727(4) .6383(3) .0392(5)
C7 .84385(9) -.0963(3) .4622(2) .0378(5)
O1 .98703(7) .2203(3) .1982(2) .0534(5)
O2 .93075(7) -.1477(3) .1223(2) .0512(5)
O3 .77883(7) .1598(2) .9534(2) .0478(4)
H1 1.014(3) .182(8) .093(7) .056(11)
H2 .958(2) -.169(8) .024(8) .052(11)
H3 .9450(10) .405(4) .532(3) .057(5)
H4 .8783(10) .447(4) .841(3) .063(6)
H5 .7561(13) .017(6) .977(3) .072(7)
H6 .7641(11) -.198(4) .669(3) .058(6)
H7 .8361(9) -.235(4) .365(3) .045(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.480(2)
C1 O1 1.266(2)
C1 O2 1.266(2)
C2 C3 1.386(2)
C2 C7 1.385(2)
C3 C4 1.382(2)
C3 H3 0.94(2)
C4 C5 1.380(2)
C4 H4 0.99(2)
C5 C6 1.381(2)
C5 O3 1.377(2)
C6 C7 1.383(2)
C6 H6 1.01(2)
C7 H7 0.95(2)
O1 H1 0.89(5)
O2 H2 0.83(5)
O3 H5 0.87(3)
