#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011294.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_2011294
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1124
_journal_page_last  1125
_publ_section_title
;
  3,5-Pyrazoledicarboxylic acid monohydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Ching, Nancy'
  'Pan, Long'
  'Huang, Xiaoying'
  'Li, Jing'
_chemical_formula_moiety  'C5 H4 N2 O4 , H2 O'
_chemical_formula_sum  'C5 H6 N2 O5'
_chemical_formula_weight  174.12
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  13.386(3)
_cell_length_b  3.7500(10)
_cell_length_c  14.350(3)
_cell_angle_alpha  90.00
_cell_angle_beta  101.88(3)
_cell_angle_gamma  90.00
_cell_volume  704.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.641
_diffrn_ambient_temperature  293(2)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .04455(12)  .2049(6)  .41802(10)  .0640(6) Uani d . 1 . . O
  O2  -.10649(12)  -.0709(6)  .39626(11)  .0613(6) Uani d . 1 . . O
  H1  -.0840(17)  -.114(8)  .4625(18)  .074 Uiso d . 1 . . H
  O3  -.11526(11)  .2663(5)  -.05303(10)  .0558(6) Uani d . 1 . . O
  O4  -.24032(12)  -.0402(6)  -.00896(11)  .0553(5) Uani d . 1 . . O
  H2  -.2596(17)  -.077(8)  -.0766(17)  .066 Uiso d . 1 . . H
  O5  -.29513(15)  -.1326(7)  -.19175(14)  .0753(7) Uani d D 1 . . O
  H3  -.360(2)  -.065(9)  -.212(2)  .090 Uiso d . 1 . . H
  H4  -.284(2)  -.318(8)  -.218(2)  .090 Uiso d D 1 . . H
  N1  .01692(13)  .3323(6)  .22830(11)  .0443(5) Uani d . 1 . . N
  N2  -.01893(13)  .3347(6)  .13467(12)  .0424(5) Uani d . 1 . . N
  H5  .0195(16)  .434(7)  .0970(15)  .051 Uiso d . 1 . . H
  C1  -.03493(18)  .1021(7)  .36728(15)  .0459(6) Uani d . 1 . . C
  C2  -.05516(16)  .1631(7)  .26339(14)  .0395(6) Uani d . 1 . . C
  C3  -.13674(17)  .0613(7)  .19199(15)  .0405(6) Uani d . 1 . . C
  H6  -.1937(15)  -.071(7)  .1979(15)  .049 Uiso d . 1 . . H
  C4  -.11019(15)  .1748(7)  .10941(14)  .0383(6) Uani d . 1 . . C
  C5  -.15587(16)  .1420(7)  .00769(14)  .0409(6) Uani d . 1 . . C
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  .0621(11)  .0937(16)  .0326(9)  -.0169(12)  .0016(8)  .0089(10)
  O2  .0631(11)  .0884(15)  .0329(8)  -.0157(12)  .0108(8)  .0113(10)
  O3  .0559(9)  .0819(15)  .0302(8)  -.0125(10)  .0101(8)  .0047(9)
  O4  .0504(9)  .0793(14)  .0339(8)  -.0134(10)  .0035(7)  .0004(10)
  O5  .0548(11)  .1051(19)  .0570(12)  .0109(14)  -.0096(9)  -.0227(13)
  N1  .0481(10)  .0581(14)  .0258(9)  -.0007(11)  .0055(8)  .0033(10)
  N2  .0453(11)  .0573(14)  .0256(9)  .0000(11)  .0092(8)  .0058(10)
  C1  .0504(13)  .0543(17)  .0333(12)  -.0009(14)  .0096(11)  .0032(13)
  C2  .0463(12)  .0433(14)  .0299(10)  .0035(12)  .0102(10)  .0045(11)
  C3  .0430(12)  .0458(16)  .0331(11)  .0014(12)  .0087(10)  .0028(11)
  C4  .0400(11)  .0413(14)  .0330(11)  .0034(12)  .0062(9)  .0008(11)
  C5  .0414(12)  .0482(15)  .0322(11)  .0055(13)  .0052(10)  .0024(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . 1.221(3) y
  O2 C1 . 1.294(3) y
  O2 H1 .  .95(3) ?
  O3 C5 . 1.211(2) y
  O4 C5 . 1.300(3) y
  O4 H2 .  .96(2) ?
  O5 H3 .  .90(3) ?
  O5 H4 .  .82(3) ?
  N1 N2 . 1.330(2) y
  N1 C2 . 1.337(3) y
  N2 C4 . 1.342(3) y
  N2 H5 .  .90(2) ?
  C1 C2 . 1.477(3) y
  C2 C3 . 1.388(3) y
  C3 C4 . 1.373(3) y
  C3 H6 .  .93(2) ?
  C4 C5 . 1.467(3) y
_cod_database_code 2011294