#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008201.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_2008201
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  345
_journal_page_last  347
_publ_section_title
;
Bis(dihydrogen phosphato-O)[(1RS,4RS,8SR,11SR)-1,4,8,11-tetraazacyclotetradecan
e-\k^4^N]nickel(II) monohydrate
;
loop_
_publ_author_name
  'Namouchi-Cherni, Saoussen'
  'Driss, Ahmed'
  'Jouini, Tahar'
_chemical_formula_moiety  '[Ni(H2 PO4 )2 (C10 H24 N4 )].H2 O'
_chemical_formula_sum  'C10 H30 N4 Ni O9 P2'
_chemical_formula_structural  '[Ni(H2O4P)2(C10H24N4)].H2O'
_chemical_formula_weight  471.03
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  16.991(2)
_cell_length_b  12.3070(10)
_cell_length_c  9.500(2)
_cell_angle_alpha  90.00
_cell_angle_beta  107.50(2)
_cell_angle_gamma  90.00
_cell_volume  1894.6(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.651
_exptl_crystal_density_meas  1.653(3)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.025
_refine_ls_wR_factor_obs  0.0638
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1 0.2500 0.2500 0 0.01830(10)
  Uani d S 1 . Ni
  P1 0.12046(3) 0.46740(5) 0.00240(6) 0.0171(2) Uani d . 1 . P
  O1 0.19710(10)
  0.40120(10)
  0.0378(2) 0.0277(4) Uani d . 1 . O
  O2 0.04680(10)
  0.3881(2) -0.0741(2) 0.0276(4) Uani d . 1 . O
  O3 0.11920(10)
  0.5595(2) -0.1129(2) 0.0337(5) Uani d . 1 . O
  O4 0.10370(10)
  0.52560(10)
  0.1308(2) 0.0233(4) Uani d . 1 . O
  N1 0.36070(10)
  0.3288(2) 0.0261(2) 0.0246(4) Uani d . 1 . N
  N2 0.27590(10)
  0.2118(2) 0.2224(2) 0.0253(4) Uani d . 1 . N
  C1 0.3866(2) 0.3980(2) 0.1588(3) 0.0311(6) Uani d . 1 . C
  C2 0.3986(2) 0.3322(2) 0.2997(3) 0.0350(6) Uani d . 1 . C
  C3 0.3197(2) 0.2951(3) 0.3291(3) 0.0344(6) Uani d . 1 . C
  C4 0.1960(2) 0.1807(2) 0.2421(3) 0.0342(6) Uani d . 1 . C
  C5 0.3511(2) 0.3890(2) -0.1127(3) 0.0342(6) Uani d . 1 . C
  O(W) -0.0036(7) 0.2531(5) 0.2173(9) 0.084(2) Uiso d P 0.50 . O
  HO2 0.003(2) 0.415(3) -0.091(4) 0.053(11) Uiso d . 1 . H
  HO3 0.115(3) 0.538(4) -0.190(5) 0.068(15) Uiso d . 1 . H
  HN1 0.398(2) 0.279(3) 0.035(4) 0.032(8) Uiso d . 1 . H
  HN2 0.306(2) 0.157(3) 0.238(3) 0.027(8) Uiso d . 1 . H
  H1C1 0.438(2) 0.432(3) 0.162(3) 0.031(8) Uiso d . 1 . H
  H2C1 0.343(2) 0.451(3) 0.150(3) 0.034(8) Uiso d . 1 . H
  H1C2 0.432(2) 0.274(3) 0.300(4) 0.033(8) Uiso d . 1 . H
  H2C2 0.429(2) 0.379(3) 0.383(4) 0.052(10) Uiso d . 1 . H
  H1C3 0.283(2) 0.355(3) 0.319(4) 0.037(9) Uiso d . 1 . H
  H2C3 0.331(2) 0.267(3) 0.427(4) 0.039(9) Uiso d . 1 . H
  H1C4 0.165(2) 0.248(2) 0.245(4) 0.030(9) Uiso d . 1 . H
  H2C4 0.205(2) 0.140(3) 0.330(4) 0.047(10) Uiso d . 1 . H
  H1C5 0.405(2) 0.411(3) -0.125(4) 0.051(10) Uiso d . 1 . H
  H2C5 0.323(2) 0.456(3) -0.104(4) 0.036(9) Uiso d . 1 . H
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
  Ni1 0.0172(2) 0.0179(2) 0.0196(2) 0.00160(10)
  0.0055(2) 0.00010(10)
  P1 0.0189(3) 0.0178(3) 0.0148(3) 0.0030(2) 0.0052(2) -0.0014(2)
  O1 0.0204(8) 0.0261(9) 0.0345(10) 0.0051(7) 0.0049(7) -0.0053(7)
  O2 0.0201(9) 0.0241(9) 0.0346(10) 0.0038(7) 0.0024(7) -0.0080(7)
  O3 0.0571(13) 0.0247(9) 0.0217(9) 0.0026(9) 0.0156(9) 0.0026(8)
  O4 0.0252(8) 0.0280(9) 0.0180(8) 0.0030(7) 0.0083(7) -0.0045(6)
  N1 0.0214(10) 0.0192(10) 0.0333(11) 0.0028(8) 0.0082(9) 0.0002(8)
  N2 0.0302(11) 0.0224(10) 0.0232(10) 0.0062(9) 0.0079(9) 0.0011(8)
  C1 0.0210(10)
  0.0250(10)
  0.0420(10)
  0.0000(10)
  0.0010(10)
  -0.0050(10)
  C2 0.0300(10)
  0.0340(10)
  0.0330(10)
  0.0050(10)
  -0.0030(10)
  -0.0080(10)
  C3 0.041(2) 0.0350(10)
  0.0230(10)
  0.0050(10)
  0.0040(10)
  -0.0050(10)
  C4 0.043(2) 0.0330(10)
  0.0330(10)
  0.0010(10)
  0.0220(10)
  0.0040(10)
  C5 0.0370(10)
  0.0280(10)
  0.042(2) -0.0030(10)
  0.0190(10)
  0.0070(10)
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
  Ni1 N1 7 2.063(2) n
  Ni1 N1 . 2.063(2) y
  Ni1 N2 7 2.079(2) n
  Ni1 N2 . 2.079(2) y
  Ni1 O1 7 2.144(2) n
  Ni1 O1 . 2.144(2) y
  P1 O1 . 1.486(2) y
  P1 O4 . 1.514(2) y
  P1 O3 . 1.571(2) y
  P1 O2 . 1.581(2) y
  O2 HO2 . 0.78(4) y
  O3 HO3 . 0.76(5) y
  N1 C1 . 1.475(3) n
  N1 C5 . 1.479(3) n
  N1 HN1 . 0.87(4) y
  N2 C4 . 1.475(4) n
  N2 C3 . 1.476(4) n
  N2 HN2 . 0.83(3) y
  C1 C2 . 1.525(4) n
  C1 H1C1 . 0.97(3) n
  C1 H2C1 . 0.98(3) n
  C2 C3 . 1.519(4) n
  C2 H1C2 . 0.91(4) n
  C2 H2C2 . 0.99(4) n
  C3 H1C3 . 0.96(4) n
  C3 H2C3 . 0.96(4) n
  C4 C5 7 1.515(4) n
  C4 H1C4 . 0.98(3) n
  C4 H2C4 . 0.95(4) n
  C5 C4 7 1.515(4) n
  C5 H1C5 . 0.99(4) n
  C5 H2C5 . 0.97(3) n
  O(W) O(W) 6_556 0.60(2) n