#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007009.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_2007009
loop_
_publ_author_name
'Dobson, Allison J.'
'Gerkin, Roger E.'
_publ_section_title
;
Complex Network of Hydrogen Bonds in 3-Aminopyrazole-4-carboxylic Acid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              253
_journal_page_last               256
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C4 H5 N3 O2 '
_chemical_formula_sum            'C4 H5 N3 O2'
_chemical_formula_weight         127.10
_chemical_name_common            '3-aminopyrazole-4-carboxylic acid'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7000(10)
_cell_length_b                   5.0228(8)
_cell_length_c                   10.8995(6)
_cell_measurement_temperature    296
_cell_volume                     257.32(8)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.640
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
9 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x, 1/2 +y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 .4826(3) .7204 .82420(10) .0383(4) Uani ? ?
O2 .3876(3) .6344(5) .62640(10) .0412(4) Uani ? ?
N1 -.2054(3) 1.2444(5) .6635(2) .0433(5) Uani ? ?
N2 -.1466(4) 1.3077(4) .7820(2) .0421(5) Uani ? ?
N3 .1557(4) 1.1506(5) .9378(2) .0482(5) Uani ? ?
C3 .0592(4) 1.1451(5) .8202(2) .0354(5) Uani ? ?
C4 .1336(4) .9736(5) .7245(2) .0313(5) Uani ? ?
C5 -.0411(4) 1.0468(5) .6269(2) .0393(6) Uani ? ?
C6 .3444(4) .7639(5) .7232(2) .0344(5) Uani ? ?
H1 -.3430 1.3496 .6279 .0518 Uiso calc N1
H2 -.2554 1.4323 .8225 .0501 Uiso calc N2
H3 .1336 1.3068 .9806 .0576 Uiso calc N3
H4 .3387 1.0875 .9487 .0576 Uiso calc N3
H5 -.0444 .9740 .5447 .0463 Uiso calc C5
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0387(7) .0358(9) .0404(8) .0116(7) -.0059(6) .0004(7)
O2 .0401(8) .0391(8) .0443(9) .0146(7) -.0043(6) -.0071(8)
N1 .0353(9) .0420(10) .0530(10) .0078(9) -.0093(8) .0127(9)
N2 .0421(10) .0276(10) .0570(10) .0117(8) .0155(8) .0009(9)
N3 .0690(10) .0363(10) .0396(10) .0060(10) .0038(9) -.0016(10)
C3 .0370(10) .0241(9) .0450(10) -.0012(9) .0089(9) .0040(10)
C4 .0289(9) .0267(9) .0380(10) .0021(8) .0016(8) .0028(9)
C5 .0300(10) .0340(10) .0540(10) .0061(9) -.0023(10) .0096(10)
C6 .0252(9) .0251(10) .0530(10) .0016(8) .0009(8) .0038(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C6 ? ? 1.297(2) yes
O2 C6 ? ? 1.255(2) yes
N1 N2 ? ? 1.359(2) yes
N1 C5 ? ? 1.319(2) yes
N1 H1 ? ? .92 no
N2 C3 ? ? 1.332(2) yes
N2 H2 ? ? .92 no
N3 C3 ? ? 1.360(2) yes
N3 H3 ? ? .92 no
N3 H4 ? ? .92 no
C3 C4 ? ? 1.397(3) yes
C4 C5 ? ? 1.393(3) yes
C4 C6 ? ? 1.446(3) yes
C5 H5 ? ? .97 no