#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000221.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_2000221
loop_
_publ_author_name
'Weichsel, A.'
'Lis, T.'
'Kuczek, M.'
_publ_section_title
;
 Structure of ammonium hydrogen bis(phosphoenolpyruvate)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2164
_journal_page_last               2167
_journal_paper_doi               10.1107/S0108270191003979
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'H1 N4,C3 H4 O6 P1,C3 H5 O6 P1'
_chemical_formula_sum            'C6 H13 N O12 P2'
_chemical_formula_weight         352.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.14(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.618(4)
_cell_length_b                   22.321(10)
_cell_length_c                   8.311(3)
_cell_volume                     1413.2(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.378
_exptl_crystal_density_diffrn    1.660(2)
_exptl_crystal_density_meas      1.668
_exptl_crystal_F_000             728
_cod_data_source_file            mu0238.cif
_cod_data_source_block           mu0238a
_cod_original_cell_volume        1413(2)
_cod_original_formula_sum        'C6 H13 N1 O12 P2'
_cod_database_code               2000221
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .69870(12) .15976(7) .19507(12) .0284(3)
P(2) .86151(13) .97450(7) .94275(12) .0288(3)
P(3) .88333(11) .16920(5) .65554(12) .0239(3)
P(4) .67743(11) .964 .48273(11) .0237(3)
O(11) .8300(4) .21086(16) .2320(4) .0386(7)
O(12) .6867(4) .15585(16) .0127(3) .0399(7)
O(13) .7397(4) .10408(14) .2823(4) .0397(7)
O(14) .5085(3) .18109(14) .2489(3) .0371(7)
O(15) .2517(4) .14369(16) .0510(4) .0495(7)
O(16) .1958(4) .23708(17) -.0325(4) .0524(8)
O(21) .7289(4) .92346(16) .9046(4) .0402(7)
O(22) .8747(4) .97724(16) 1.1264(3) .0382(7)
O(23) .8208(4) 1.03027(14) .8566(4) .0397(7)
O(24) 1.0518(4) .95294(13) .8883(3) .0346(6)
O(25) 1.3097(4) .99151(16) 1.0827(4) .0490(7)
O(26) 1.3651(4) .89908(17) 1.1680(4) .0526(7)
O(31) .9177(4) .19343(14) .8208(3) .0357(7)
O(32) .9362(3) .10345(14) .6376(4) .0342(6)
O(33) .9612(3) .20427(13) .5191(3) .0287(6)
O(34) .6733(3) .16608(13) .6315(3) .0259(6)
O(35) .3347(3) .14637(14) .5891(4) .0417(8)
O(36) .2808(3) .24319(14) .5521(4) .0401(8)
O(41) .6426(4) .93967(14) .3180(3) .0356(7)
O(42) .6274(3) 1.03087(14) .4999(4) .0322(6)
O(43) .5977(4) .92972(15) .6168(4) .0302(6)
O(44) .8870(3) .96601(13) .5072(3) .0272(6)
O(45) 1.2266(3) .98478(14) .5429(4) .0451(8)
O(46) 1.2792(3) .88821(14) .5863(4) .0390(7)
N(1) .4419(4) .05765(18) .8063(4) .0456(8)
N(2) .1178(4) .07689(18) .3310(4) .0431(8)
C(11) .2801(5) .1970(2) .0543(5) .0355(8)
C(12) .4180(5) .2239(2) .1588(5) .0333(8)
C(13) .4505(7) .2811(2) .1720(7) .0640(10)
C(21) 1.2799(5) .9384(2) 1.0813(5) .0343(8)
C(22) 1.1428(5) .9106(2) .9780(5) .0340(8)
C(23) 1.1158(7) .8524(2) .9639(7) .0570(9)
C(31) .3833(5) .19778(19) .5876(5) .0288(8)
C(32) .5668(5) .21645(18) .6252(5) .0254(7)
C(33) .6136(5) .2718(2) .6529(6) .0437(9)
C(41) 1.1772(4) .9337(2) .5501(5) .0280(8)
C(42) .9909(5) .91613(19) .5186(5) .0293(8)
C(43) .9416(6) .8604(2) .5040(8) .0643(11)
H(16) .101(3) .219(2) -.093(3) .080(3)
H(26) 1.471(2) .915(2) 1.216(3) .091(3)
H(36) .160(2) .233(2) .577(3) .084(3)
H(46) 1.398(2) .902(2) .568(3) .060(3)
H(11) .871(3) .208(2) .3420(10) .058(3)
H(12) .778(3) .168(2) -.062(3) .072(3)
H(21) .661(3) .924(3) .806(2) .099(3)
H(22) .801(3) .9480(10) 1.179(3) .064(3)
H(32) .899(3) .076(2) .721(3) .092(3)
H(42) .663(3) 1.0560(10) .411(2) .027(3)
H(1) .5670(10) .0490(10) .840(2) .067(3)
H(2) .363(2) .0240(10) .844(2) .196(5)
H(3) .435(2) .0610(10) .6850(10) .254(7)
H(4) .403(3) .0970(10) .856(3) .255(7)
H(5) -.0080(10) .0900(10) .349(2) .096(4)
H(6) .134(2) .0660(10) .2140(10) .214(7)
H(7) .145(2) .0410(10) .401(2) .056(3)
H(8) .199(2) .1110(10) .359(2) .252(7)
H(13) .540(3) .299(2) .261(3) .057(3)
H(13)' .378(3) .3150(10) .108(3) .055(3)
H(23) 1.023(3) .835(2) .877(3) .057(3)
H(23)' 1.213(3) .822(2) 1.013(3) .094(3)
H(33) .740(2) .285(2) .700(3) .022(3)
H(33)' .509(3) .3040(10) .640(3) .087(3)
H(43) .810(2) .843(2) .494(3) .083(3)
H(43)' 1.047(3) .8290(10) .486(3) .035(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053236