#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050902.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050902
loop_
_publ_author_name
'Chick Wilson'
_publ_section_title
;
Interesting proton behaviour in molecular
structures.  Variable temperature neutron diffraction and ab initio
study of acetylsalicylic acid: characterising librational motions and
comparing protons in different hydrogen bonding potentials
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1733
_journal_page_last               1739
_journal_paper_doi               10.1039/b203775k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C9 H8 O4'
_chemical_formula_weight         180.16
_chemical_name_common            Aspirin
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.416(5)
_cell_length_b                   6.598(2)
_cell_length_c                   11.483(5)
_cell_measurement_temperature    300(1)
_cell_volume                     860.8(6)
_diffrn_ambient_temperature      300(1)
_exptl_crystal_density_diffrn    1.389
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1530(6) 0.5638(12) 0.0678(6) 0.0359(16) Uani 1 d . . .
C2 C 0.2464(6) 0.4885(12) 0.0087(6) 0.0388(18) Uani 1 d . . .
C3 C 0.2982(6) 0.3070(13) 0.0415(8) 0.048(2) Uani 1 d . . .
C4 C 0.2602(7) 0.1952(14) 0.1344(8) 0.050(2) Uani 1 d . . .
C5 C 0.1693(7) 0.2697(13) 0.1918(7) 0.046(2) Uani 1 d . . .
C6 C 0.1168(7) 0.4489(13) 0.1599(7) 0.0412(18) Uani 1 d . . .
C7 C 0.0904(6) 0.7582(11) 0.0382(6) 0.0374(17) Uani 1 d . . .
C8 C 0.3664(6) 0.7360(13) -0.0628(7) 0.0448(19) Uani 1 d . . .
C9 C 0.3966(10) 0.835(2) -0.1720(10) 0.063(3) Uani 1 d . . .
O1 O 0.1200(9) 0.8626(17) -0.0507(9) 0.050(2) Uani 1 d . . .
O2 O 0.0096(8) 0.8126(15) 0.0955(9) 0.051(2) Uani 1 d . . .
O3 O 0.2857(8) 0.5877(15) -0.0879(7) 0.042(2) Uani 1 d . . .
O4 O 0.4018(9) 0.7794(18) 0.0354(9) 0.061(3) Uani 1 d . . .
H1 H 0.3689(16) 0.247(3) -0.013(2) 0.081(6) Uani 1 d . . .
H2 H 0.3028(16) 0.053(3) 0.163(2) 0.074(5) Uani 1 d . . .
H3 H 0.1396(16) 0.177(3) 0.2700(17) 0.071(5) Uani 1 d . . .
H4 H 0.0469(19) 0.508(3) 0.2061(18) 0.068(5) Uani 1 d . . .
H5 H 0.459(2) 0.955(5) -0.149(2) 0.113(10) Uani 1 d . . .
H6 H 0.324(3) 0.883(8) -0.228(3) 0.17(2) Uani 1 d . . .
H7 H 0.432(5) 0.728(6) -0.230(3) 0.169(19) Uani 1 d . . .
H8 H 0.0647(18) 0.993(4) -0.0657(17) 0.075(6) Uani 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.396(11) . ?
C1 C2 1.409(11) . ?
C1 C7 1.492(10) . ?
C2 C3 1.373(11) . ?
C2 O3 1.399(12) . ?
C3 C4 1.401(13) . ?
C3 H1 1.141(19) . ?
C4 C5 1.373(13) . ?
C4 H2 1.09(2) . ?
C5 C6 1.359(12) . ?
C5 H3 1.165(19) . ?
C6 H4 1.07(3) . ?
C7 O2 1.237(12) . ?
C7 O1 1.303(12) . ?
C8 O4 1.195(12) . ?
C8 O3 1.355(12) . ?
C8 C9 1.485(13) . ?
C9 H5 1.08(3) . ?
C9 H6 1.04(3) . ?
C9 H7 1.07(5) . ?
O1 H8 1.07(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2157
2 PubChem 2244
