#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/26/2202611.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_2202611
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1364
_journal_page_last  o1366
_publ_section_title
;
Guaninium monohydrogenphosphite dihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Bendheif, Leulmi'
  'Bouchouit, Karim'
  'Benali-Cherif, Nourredine'
_chemical_name_common  'Guaninium phosphite dihydrate'
_chemical_formula_moiety  'C5 H6 N5 O 1+, H2 O3 P 1-, 2H2 O'
_chemical_formula_sum            'C5 H12 N5 O6 P'
_[local]_cod_chemical_formula_sum_orig 'C5 H12 N5 O6 P1'
_chemical_formula_structural  'C5 H12 N5 O6 P1'
_chemical_formula_iupac  'C5 H6 N5 O 1+, H2 O3 P 1-, 2H2 O'
_chemical_formula_weight  269.17
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  4.7340(2)
_cell_length_b  24.0450(3)
_cell_length_c  9.5050(4)
_cell_angle_alpha  90.0
_cell_angle_beta  98.860(4)
_cell_angle_gamma  90.0
_cell_volume  1069.03(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.672
_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
  O1W 0.9614(3) 0.61374(6) -0.04030(16) 0.0408(4) Uani d D 1 . . O
  H11 1.053(5) 0.5874(7) -0.068(2) 0.049 Uiso d D 1 . . H
  H12 0.990(5) 0.6430(7) -0.079(2) 0.049 Uiso d D 1 . . H
  O2W 0.5546(4) 0.34824(6) 0.2851(2) 0.0607(5) Uani d D 1 . . O
  H23 0.680(5) 0.3365(12) 0.344(2) 0.073 Uiso d D 1 . . H
  H24 0.451(5) 0.3249(11) 0.246(3) 0.073 Uiso d D 1 . . H
  O3 -0.0226(3) 0.17958(5) 0.02070(14) 0.0377(3) Uani d U 1 . . O
  O4 0.1122(4) 0.27195(6) 0.14601(14) 0.0460(4) Uani d U 1 . . O
  O5 0.0257(4) 0.26826(6) -0.11604(14) 0.0453(4) Uani d U 1 . . O
  H5 0.0635 0.2511 -0.1853 0.068 Uiso calc R 1 . . H
  P 0.12694(10) 0.234175(19) 0.02192(5) 0.02581(15) Uani d U 1 . . P
  H 0.398(4) 0.2231(8) 0.009(2) 0.031 Uiso d . 1 . . H
  C2 0.2808(3) 0.47736(7) 0.35098(17) 0.0218(3) Uani d . 1 . . C
  C4 0.3423(3) 0.56644(7) 0.29815(17) 0.0213(3) Uani d . 1 . . C
  C5 0.5294(3) 0.55470(7) 0.20513(17) 0.0221(3) Uani d . 1 . . C
  C6 0.6079(3) 0.49893(7) 0.18140(17) 0.0223(3) Uani d . 1 . . C
  C8 0.4764(4) 0.64464(7) 0.20966(19) 0.0278(4) Uani d . 1 . . C
  H8 0.4929 0.6824 0.1908 0.033 Uiso calc R 1 . . H
  N1 0.4691(3) 0.46262(6) 0.26186(14) 0.0233(3) Uani d . 1 . . N
  H1 0.5049 0.4277 0.2550 0.028 Uiso calc R 1 . . H
  N2 0.1641(3) 0.43633(6) 0.41644(16) 0.0303(3) Uani d . 1 . . N
  H2A 0.0454 0.4438 0.4738 0.036 Uiso calc R 1 . . H
  H2B 0.2075 0.4023 0.4014 0.036 Uiso calc R 1 . . H
  N3 0.2122(3) 0.52971(6) 0.37504(14) 0.0230(3) Uani d . 1 . . N
  N7 0.6100(3) 0.60447(6) 0.15205(15) 0.0258(3) Uani d . 1 . . N
  H7 0.7269 0.6087 0.0920 0.031 Uiso calc R 1 . . H
  N9 0.3129(3) 0.62305(6) 0.29956(15) 0.0255(3) Uani d . 1 . . N
  H9 0.2082 0.6415 0.3493 0.031 Uiso calc R 1 . . H
  O6 0.7758(3) 0.48234(5) 0.10408(13) 0.0308(3) Uani d . 1 . . O
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
  O1W 0.0530(9) 0.0256(7) 0.0504(9) 0.0056(6) 0.0291(7) 0.0034(6)
  O2W 0.0653(12) 0.0272(9) 0.0783(13) 0.0070(7) -0.0246(9) 0.0004(8)
  O3 0.0537(9) 0.0276(7) 0.0344(7) -0.0116(6) 0.0149(6) 0.0001(6)
  O4 0.0847(11) 0.0312(8) 0.0243(7) -0.0103(7) 0.0153(7) -0.0044(6)
  O5 0.0869(11) 0.0274(8) 0.0238(7) 0.0122(7) 0.0155(7) 0.0040(6)
  P 0.0361(3) 0.0212(3) 0.0213(3) -0.00388(17) 0.00838(18) 0.00120(17)
  C2 0.0192(8) 0.0251(9) 0.0209(8) 0.0013(6) 0.0019(6) -0.0016(7)
  C4 0.0199(8) 0.0224(9) 0.0214(8) 0.0005(6) 0.0027(6) -0.0021(6)
  C5 0.0201(8) 0.0251(9) 0.0216(8) 0.0012(6) 0.0050(6) -0.0011(7)
  C6 0.0200(8) 0.0262(9) 0.0202(8) 0.0027(6) 0.0013(6) -0.0021(7)
  C8 0.0293(9) 0.0226(9) 0.0325(10) -0.0017(7) 0.0074(7) -0.0002(7)
  N1 0.0255(7) 0.0194(7) 0.0257(8) 0.0040(5) 0.0060(6) -0.0006(6)
  N2 0.0342(8) 0.0239(8) 0.0358(9) -0.0004(6) 0.0149(7) 0.0012(6)
  N3 0.0229(7) 0.0229(7) 0.0240(7) 0.0002(5) 0.0063(6) -0.0010(6)
  N7 0.0248(7) 0.0268(8) 0.0274(8) 0.0001(5) 0.0088(6) 0.0017(6)
  N9 0.0268(8) 0.0203(7) 0.0310(8) 0.0025(5) 0.0098(6) -0.0030(6)
  O6 0.0318(7) 0.0343(7) 0.0292(7) 0.0091(5) 0.0137(5) -0.0023(5)
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
  O1W H11 . 0.832(15) ?
  O1W H12 . 0.813(15) ?
  O2W H23 . 0.804(17) ?
  O2W H24 . 0.800(17) ?
  O3 P . 1.4905(13) y
  O4 P . 1.4989(14) y
  O5 P . 1.5580(14) y
  O5 H5 . 0.8200 ?
  P H . 1.332(19) y
  C2 N3 . 1.329(2) ?
  C2 N2 . 1.331(2) ?
  C2 N1 . 1.368(2) ?
  C4 N3 . 1.354(2) ?
  C4 N9 . 1.368(2) ?
  C4 C5 . 1.374(2) ?
  C5 N7 . 1.375(2) ?
  C5 C6 . 1.419(2) ?
  C6 O6 . 1.2293(19) ?
  C6 N1 . 1.391(2) ?
  C8 N7 . 1.319(2) ?
  C8 N9 . 1.342(2) ?
  C8 H8 . 0.9300 ?
  N1 H1 . 0.8600 ?
  N2 H2A . 0.8600 ?
  N2 H2B . 0.8600 ?
  N7 H7 . 0.8600 ?
  N9 H9 . 0.8600 ?
_cod_database_code 2202611
_journal_paper_doi 10.1107/S1600536803017306