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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/06/2000619.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_2000619
loop_
_publ_author_name
'Gimeno, B.'
'Soto, L.'
'Sancho, A.'
'Dahan, F.'
'Legros, J.-P.'
_publ_section_title
;
 Structure of 3,3-bis(2-imidazolyl)propionic acid monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1671
_journal_page_last               1673
_journal_paper_doi               10.1107/S0108270191015068
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C9 H10 N4 O2,H2 O1'
_chemical_formula_sum            'C9 H12 N4 O3'
_chemical_formula_weight         224.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.960(10)
_cell_angle_beta                 99.720(10)
_cell_angle_gamma                95.140(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3220(10)
_cell_length_b                   10.0290(10)
_cell_length_c                   7.1550(10)
_cell_volume                     515.73(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.1
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_F_000             236
_cod_data_source_file            pa0265.cif
_cod_data_source_block           pa0265a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_cell_volume        515.8(4)
_cod_database_code               2000619
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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
O(1) O .1023(4) .2443(3) .1485(4) 5.0(5)
O(2) O .3315(3) .1440(2) .0592(4) 4.1(4)
C(1) C .2680(5) .2392(3) .1275(4) 3.0(6)
C(2) C .4025(5) .3630(3) .1890(5) 3.0(6)
C(3) C .6028(4) .3285(3) .2502(4) 2.7(5)
C(4) C .6200(4) .2454(3) .4263(4) 2.7(5)
N(1) N .7141(4) .1387(3) .4539(4) 3.3(5)
C(5) C .6973(5) .0878(4) .6302(5) 4.1(6)
C(6) C .5899(5) .1653(3) .7067(5) 3.8(6)
N(2) N .5420(4) .2646(3) .5782(4) 3.2(5)
C(7) C .7392(4) .4515(3) .2749(4) 2.6(5)
N(3) N .7063(4) .5701(3) .3340(4) 3.4(5)
C(8) C .8683(5) .6510(4) .3280(5) 3.8(6)
C(9) C .9936(5) .5808(4) .2672(5) 3.9(6)
N(4) N .9106(4) .4523(3) .2316(4) 3.4(5)
Ow O -.1251(4) .0296(3) .1980(4) 5.5(5)
H1(Ow) H -.069(6) .104(3) .141(6) 8.0
H2(Ow) H -.202(5) -.018(4) .094(4) 8.0
H1(C2) H .352 .412 .283 5.6
H2(C2) H .392 .427 .087 5.6
H(C3) H .645 .273 .157 5.6
H(N1) H .784 .102 .365 5.6
H(C5) H .753 .010 .688 5.6
H(C6) H .552 .154 .830 5.6
H(N2) H .465 .336 .596 5.6
H(C8) H .888 .745 .363 5.6
H(C9) H 1.119 .614 .251 5.6
H(N4) H .965 .377 .184 5.6
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) C(1) O(2) 125.8(3)
O(1) C(1) C(2) 117.0(3)
O(2) C(1) C(2) 117.2(3)
C(1) C(2) C(3) 112.5(3)
C(3) C(4) N(1) 125.0(3)
C(3) C(4) N(2) 126.4(3)
N(2) C(4) N(1) 108.6(3)
C(4) N(1) C(5) 108.7(3)
N(1) C(5) C(6) 107.1(3)
C(5) C(6) N(2) 107.4(3)
C(9) N(4) C(7) 106.6(3)
C(6) N(2) C(4) 108.1(3)
C(2) C(3) C(4) 110.8(3)
C(2) C(3) C(7) 112.1(3)
C(4) C(3) C(7) 111.6(2)
C(3) C(7) N(3) 125.6(3)
C(3) C(7) N(4) 122.5(3)
N(4) C(7) N(3) 111.9(3)
C(7) N(3) C(8) 104.8(3)
N(3) C(8) C(9) 110.2(3)
C(8) C(9) N(4) 106.5(3)
H1(Ow) Ow H2(Ow) 104(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.253(4)
C(1) C(2) 1.530(4)
C(3) C(4) 1.504(4)
C(4) N(1) 1.321(4)
N(1) C(5) 1.381(5)
C(5) C(6) 1.333(6)
C(6) N(2) 1.383(4)
N(2) C(4) 1.332(4)
Ow H1(Ow) 0.95(3)
C(1) O(2) 1.235(4)
C(2) C(3) 1.529(5)
C(3) C(7) 1.507(4)
C(7) N(3) 1.319(4)
N(3) C(8) 1.383(4)
C(8) C(9) 1.333(6)
C(9) N(4) 1.379(4)
N(4) C(7) 1.342(4)
Ow H2(Ow) 0.95(3)
