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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/00/2000066.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_2000066
loop_
_publ_author_name
'Averbuch-Pouchot, M. T.'
'Durif, A.'
'Guitel, J. C.'
_publ_section_title
;
 Structures of glycine monophosphate and glycine cyclo-triphosphate
;
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              99
_journal_page_last               102
_journal_paper_doi               10.1107/s0108270187008539
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'C2 H8 N O6 P'
_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                 114.7(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.580(2)
_cell_length_b                   7.840(2)
_cell_length_c                   9.249(3)
_cell_volume                     631.110
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.024
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C2 H8 N1 O6 P1'
_cod_database_code               2000066
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
P1 P 0.09984(4) 0.84591(5) 0.77730(4)
O1 O 0.1583(1) 0.7085(2) 0.6938(1)
O2 O -0.0467(1) 0.9219(2) 0.6421(1)
O3 O 0.2196(1) 0.9795(2) 0.8554(1)
O4 O 0.0514(1) 0.7510(2) 0.8909(1)
O5 O 0.6107(2) 0.4799(2) 0.8891(2)
O6 O 0.5182(1) 0.3952(2) 0.6366(1)
N1 N 0.2481(2) 0.3015(2) 0.6191(2)
C1 C 0.3615(2) 0.3636(2) 0.7748(2)
C2 C 0.5104(2) 0.4185(2) 0.7723(2)
H1 H 0.128(3) 0.722(3) 0.591(3)
H2 H -0.042(3) 1.014(4) 0.634(3)
H3 H 0.624(3) 0.426(4) 0.643(3)
H4 H 0.241(2) 0.374(3) 0.535(2)
H5 H 0.154(2) 0.293(3) 0.626(2)
H6 H 0.280(3) 0.199(3) 0.596(3)
H7 H 0.319(3) 0.461(3) 0.800(3)
H8 H 0.377(2) 0.273(3) 0.850(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 129651153