#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:35:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180344 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/13/7201380.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_7201380
loop_
_publ_author_name
'Neumann, Marcus Aurelius'
'Perrin, Marc-Antoine'
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   8.681910
_cell_length_b                   11.667539
_cell_length_c                   29.216166
_cell_volume                     2959.496
_cod_data_source_file            b909819d.txt
_cod_data_source_block           32
_cod_struct_determination_method theoretical
_cod_database_code               7201380
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.420162 0.703453 0.936787
C1_0 C 0.415746 0.591997 0.954566
C2_0 C 0.284065 0.751849 0.919883
N3_0 N 0.552775 0.773683 0.936098
C4_0 C 0.276528 0.532638 0.957101
H5_0 H 0.521037 0.552733 0.966960
C6_0 C 0.146689 0.691308 0.921015
H7_0 H 0.286222 0.836980 0.904753
C8_0 C 0.702943 0.743470 0.934832
H9_0 H 0.530944 0.860248 0.935657
C10_0 C 0.140509 0.582048 0.940616
H11_0 H 0.272527 0.447830 0.972563
H12_0 H 0.043988 0.728482 0.905985
C13_0 C 0.813176 0.842571 0.931165
O14_0 O 0.747289 0.640885 0.935381
O15_0 O 0.005067 0.522351 0.942797
H16_0 H 0.910077 0.829190 0.954453
H17_0 H 0.856757 0.846811 0.895886
H18_0 H 0.759661 0.924927 0.938980
H19_0 H -0.085749 0.575724 0.938838
H7_1 H 0.297620 0.595470 0.849343
C2_1 C 0.292807 0.511453 0.833212
C0_1 C 0.426358 0.464017 0.814236
C6_1 C 0.154677 0.451510 0.832433
C1_1 C 0.419883 0.353865 0.795326
N3_1 N 0.559130 0.534460 0.813007
C10_1 C 0.146578 0.342888 0.812257
H12_1 H 0.053174 0.487576 0.848660
C4_1 C 0.280900 0.294173 0.794283
H5_1 H 0.522274 0.316149 0.780349
C8_1 C 0.709140 0.503295 0.814140
H9_1 H 0.536983 0.620970 0.813494
O15_1 O 0.011031 0.283012 0.810614
H11_1 H 0.276092 0.209292 0.778949
C13_1 C 0.821471 0.601653 0.811848
O14_1 O 0.752189 0.400978 0.817579
H19_1 H -0.079952 0.336045 0.815045
H16_1 H 0.913635 0.580863 0.787635
H17_1 H 0.767594 0.682683 0.802039
H18_1 H 0.873601 0.613674 0.845737
