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#$Date: 2025-08-18 13:40:47 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301773 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101067.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_1101067
loop_
_publ_author_name
'Mendel, H.'
'Hodgkin, D. C.'
_publ_section_title
;
The crystal structure of creatine monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica'
_journal_page_first              443
_journal_page_last               446
_journal_paper_doi               10.1107/S0365110X54001326
_journal_volume                  7
_journal_year                    1954
_chemical_formula_moiety         'C4 H9 N3 O2,H2 O1'
_chemical_formula_sum            'C4 H11 N3 O3'
_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
_cell_angle_beta                 109.0
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.50(5)
_cell_length_b                   5.01(2)
_cell_length_c                   12.16(4)
_cell_volume                     720.031
_exptl_crystal_density_diffrn    1.37
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101067
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
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
_atom_site_attached_hydrogens
N1 N 0.28900 0.47200 0.30600 1
N2 N 0.11900 0.37000 0.32900 2
N3 N 0.22400 0.71500 0.43400 0
C1 C 0.21100 0.52000 0.35800 0
C2 C 0.33100 0.87400 0.47200 3
C3 C 0.14800 0.74400 0.50200 2
C4 C 0.17000 0.54200 0.60000 0
O1 O 0.25600 0.39700 0.62500 1
O2 O 0.09800 0.52900 0.65100 0
O3 O 0.48400 0.35600 -0.31100 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 80116