#------------------------------------------------------------------------------
#$Date: 2015-09-30 10:43:59 +0300 (Wed, 30 Sep 2015) $
#$Revision: 304 $
#$URL: svn://localhost/tcod/cif/20/00/04/20000418.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_20000418
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
_chemical_formula_sum            'C8 H9 N O2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   7.773438
_cell_length_b                   8.614646
_cell_length_c                   11.193894
_cell_volume                     749.604
_cod_data_source_file            b909819d.cif
_cod_data_source_block           193
_cod_depositor_comments
;
Manually setting "C8 H9 N O2" as summary chemical formula, guessing the
Z value, since both values are not given in original files.

Andrius Merkys
2015-09-30
;
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000418
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.685504 0.685331 0.115908
C1_0 C 0.585147 0.554756 0.090347
C2_0 C 0.808724 0.676488 0.206691
N3_0 N 0.662406 0.818363 0.043047
C4_0 C 0.609813 0.416179 0.151360
H5_0 H 0.485066 0.563800 0.022787
C6_0 C 0.834911 0.537311 0.267292
H7_0 H 0.888188 0.776377 0.227429
C8_0 C 0.673575 0.969367 0.074682
H9_0 H 0.644027 0.795019 -0.045813
C10_0 C 0.738772 0.405074 0.238350
H11_0 H 0.527277 0.316876 0.133962
H12_0 H 0.935429 0.529396 0.334570
C13_0 C 0.635700 1.082838 -0.024547
O14_0 O 0.710097 1.011829 0.178783
O15_0 O 0.773707 0.268191 0.294918
H16_0 H 0.664217 1.035475 -0.113064
H17_0 H 0.498176 1.112474 -0.022219
H18_0 H 0.709284 1.189619 -0.011126
H19_0 H 0.733621 0.176890 0.245321