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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011856.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_2011856
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  397
_journal_page_last  399
_publ_section_title
;
Sodium 4-(2-pyridinylazo)resorcinolate monohydrate and ammonium
2,4-dinitro-1-naphthalenolate from powder diffraction data
;
_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
  'Yatsenko, A. V.'
  'Paseshnichenko, K. A.'
  'Chernyshev, V. V.'
  'Schenk, H.'
_chemical_name_common  '4-(2-pyridylazo)-resorcinol'
_chemical_formula_moiety  'C11 H8 N3 O2 1-, Na 1+, O H2'
_chemical_formula_sum  'C11 H10 N3 Na O3'
_chemical_formula_iupac  'Na(C11 H8 N3 O2 ) , H2 O '
_chemical_formula_weight  255.21
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, 1/2+y, 1/2-z'
  '-x, -y, -z'
  'x, 1/2-y, 1/2+z'
_cell_length_a  16.703(3)
_cell_length_b  3.6340(10)
_cell_length_c  20.248(3)
_cell_angle_alpha  90.0
_cell_angle_beta  117.380(10)
_cell_angle_gamma  90.0
_cell_volume  1091.4(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.553
_diffrn_ambient_temperature  295(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_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  Na .5465(3) .4571(16) .4216(3)  .030(2) Uiso 1 Na
  O1 .5688(4) .491(2) .1151(3)  .037(2) Uiso 1 O
  O2 .6156(5) -.086(2) .5105(4)  .049(3) Uiso 1 O
  O3 .6297(4) .293(2) .3663(4)  .037(2) Uiso 1 O
  N1 .8041(6) -.026(3) .3980(4)  .037(2) Uiso 1 N
  N2 .7808(5) .015(2) .4499(4)  .037(2) Uiso 1 N
  N8 .8107(5) -.1700(10)
  .5631(5)  .041(2) Uiso 1 N
  C1 .6184(5) .372(3) .1784(4)  .024(2) Uiso 1 C
  C2 .5986(5) .392(2) .2400(4)  .024(2) Uiso 1 C
  C3 .6565(5) .256(3) .3101(4)  .024(2) Uiso 1 C
  C4 .7464(5) .106(2) .3293(4)  .024(2) Uiso 1 C
  C5 .7669(5) .105(3) .2684(4)  .024(2) Uiso 1 C
  C6 .7068(5) .221(2) .1967(4)  .024(2) Uiso 1 C
  C7 .8398(6) -.149(2) .5127(4)  .041(2) Uiso 1 C
  C9 .8672(6) -.287(2) .6336(5)  .041(2) Uiso 1 C
  C10 .9575(6) -.400(2) .6573(4)  .041(2) Uiso 1 C
  C11 .9839(6) -.360(3) .6047(5)  .041(2) Uiso 1 C
  C12 .9302(5) -.220(2) .5343(4)  .041(2) Uiso 1 C
  H3 .6862 .1840 .4123  .051 Uiso 1 H
  H17 .5349 .5146 .2316  .051 Uiso 1 H
  H18 .7260 .2099 .1525  .051 Uiso 1 H
  H19 .8321 -.0187 .2766  .051 Uiso 1 H
  H20 .8350 -.3304 .6687  .051 Uiso 1 H
  H21 .9948 -.5114 .7136  .051 Uiso 1 H
  H22 1.0558 -.4295 .6181  .051 Uiso 1 H
  H23 .9574 -.1865 .4954  .051 Uiso 1 H
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
  Na O2 1_555 2.561(13) yes
  Na O3 1_555 2.231(11) yes
  Na O2 1_565 2.328(13) yes
  Na O1 2_645 2.411(11) yes
  Na O1 2_655 2.590(12) yes
  O2 N8 1_555 2.942(15) yes
  O2 O1 4_555 2.596(14) yes
  O1 C1 . 1.240(9) no
  O3 C3 . 1.407(13) no
  O3 H3 . 1.053 no
  N1 N2 . 1.287(14) no
  N1 C4 . 1.365(10) no
  N2 C7 . 1.338(9) no
  N8 C7 . 1.317(16) no
  N8 C9 . 1.368(11) no
  C1 C2 . 1.432(14) no
  C1 C6 . 1.454(12) no
  C2 C3 . 1.390(9) no
  C2 H17 . 1.094 no
  C3 C4 . 1.471(12) no
  C4 C5 . 1.423(14) no
  C5 C6 . 1.397(9) no
  C5 H19 . 1.117 no
  C6 H18 . 1.081 no
  C7 C12 . 1.391(13) no
  C9 C10 . 1.417(13) no
  C9 H20 . 1.081 no
  C10 C11 . 1.336(16) no
  C10 H21 . 1.095 no
  C11 C12 . 1.384(11) no
  C11 H22 . 1.131 no
  C12 H23 . 1.083 no
_cod_database_code 2011856