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#$Date: 2020-06-13 07:55:25 +0300 (Sat, 13 Jun 2020) $
#$Revision: 253146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243436.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_2243436
loop_
_publ_author_name
'Fortes, A. Dominic'
_publ_section_title
;
 Phenol hemihydrate: redetermination of the crystal structure by neutron
 powder diffraction, Hirshfeld surface analysis and characterization of
 the thermal expansion
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1062
_journal_page_last               1069
_journal_paper_doi               10.1107/S2056989020007719
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         '2(C6 H6 O), H2 O'
_chemical_formula_sum            'C12 H14 O3'
_chemical_name_common            'phenol hemihydrate'
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             2020-05-16
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.1334
_cell_length_b                   10.6781
_cell_length_c                   7.6125
_cell_volume                     1067.575
_cod_data_source_file            wm5564sup3.txt
_cod_data_source_block           phenol_hemihydrate_PBE+TS
_cod_database_code               2243436
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,-z
-x,-y,-z
x+1/2,y+1/2,-z+1/2
x,-y,z+1/2
-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
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.76065 0.53301 0.37101 0.01500 Uiso 1.00
H2 H 0.72311 0.45393 0.30844 0.02500 Uiso 1.00
C3 C 0.86628 0.54319 0.36501 0.01500 Uiso 1.00
H4 H 0.90948 0.47158 0.29564 0.02500 Uiso 1.00
C5 C 0.91570 0.64315 0.44624 0.01500 Uiso 1.00
H6 H 0.99825 0.65106 0.44142 0.02500 Uiso 1.00
C7 C 0.85818 0.73269 0.53530 0.01500 Uiso 1.00
H8 H 0.89600 0.81059 0.60042 0.02500 Uiso 1.00
C9 C 0.75255 0.72393 0.54198 0.01500 Uiso 1.00
H10 H 0.70722 0.79420 0.60980 0.02500 Uiso 1.00
C11 C 0.70404 0.62431 0.45850 0.01500 Uiso 1.00
O12 O 0.59931 0.61947 0.46699 0.01500 Uiso 1.00
H13 H 0.57098 0.55734 0.38015 0.02500 Uiso 1.00
H14 H 0.53779 0.58758 0.66336 0.02500 Uiso 1.00
O1 O 0.50000 0.46521 0.25000 0.01500 Uiso 1.00
