#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008270.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_2008270
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  368
_journal_page_last  370
_publ_section_title
;
Triaquabis(nitrato-O,O')(2,2':6',2''-terpyridine-\k^3^N)gadolinium(III)
nitrate
;
loop_
_publ_author_name
  'Leverd, Pascal C.'
  'Charbonnel, Marie-Christine'
  'Dognon, Jean-Pierre'
  'Lance, Monique'
  'Nierlich, Martine'
_chemical_formula_sum  'C15 H17 Gd N6 O12'
_chemical_formula_iupac  ' [Gd (C5 H4 N)3 (N O3)2 (H2 O)3] N O3'
_chemical_formula_weight  630.60
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.8005(3)
_cell_length_b  11.1000(5)
_cell_length_c  11.6280(5)
_cell_angle_alpha  89.746(2)
_cell_angle_beta  69.678(3)
_cell_angle_gamma  75.414(3)
_cell_volume  1026.53(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  2.036
_diffrn_ambient_temperature  123(2)
_refine_ls_R_factor_obs  0.027
_refine_ls_wR_factor_obs  0.062
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
  Gd 0.08417(2) 0.233605(15) 0.317622(15) 0.01486(6) Uani d . 1 . Gd
  O1A 0.1317(3) -0.0053(2) 0.3738(2) 0.0194(5) Uani d . 1 . O
  O1B 0.0949(3) 0.0372(2) 0.2024(2) 0.0226(5) Uani d . 1 . O
  O2A 0.2560(3) 0.3751(2) 0.3367(2) 0.0219(5) Uani d . 1 . O
  O2B 0.0896(3) 0.4534(2) 0.2400(2) 0.0226(5) Uani d . 1 . O
  O4 0.1146(3) 0.2183(2) 0.5160(2) 0.0207(5) Uani d . 1 . O
  O5 -0.1616(3) 0.1623(2) 0.4401(2) 0.0220(5) Uani d . 1 . O
  O6 -0.1430(3) 0.4063(2) 0.4419(2) 0.0242(6) Uani d . 1 . O
  N4 0.3963(4) 0.1103(3) 0.2533(3) 0.0194(6) Uani d . 1 . N
  N5 0.2613(4) 0.2225(3) 0.0907(3) 0.0173(6) Uani d . 1 . N
  N6 -0.0781(4) 0.2983(3) 0.1753(3) 0.0186(6) Uani d . 1 . N
  O1C 0.0910(3) -0.1469(2) 0.2656(3) 0.0259(6) Uani d . 1 . O
  O2C 0.2431(4) 0.5633(2) 0.2771(3) 0.0293(6) Uani d . 1 . O
  O3A 0.2637(3) 0.3563(2) 0.6150(2) 0.0234(5) Uani d . 1 . O
  O3B 0.5014(3) 0.2296(3) 0.5000(3) 0.0298(6) Uani d . 1 . O
  O3C 0.4998(4) 0.3985(3) 0.5942(3) 0.0316(6) Uani d . 1 . O
  N1 0.1053(4) -0.0403(3) 0.2803(3) 0.0182(6) Uani d . 1 . N
  N2 0.1958(4) 0.4674(3) 0.2847(3) 0.0192(6) Uani d . 1 . N
  N3 0.4239(4) 0.3288(3) 0.5687(3) 0.0203(6) Uani d . 1 . N
  C1 0.4593(5) 0.0446(3) 0.3315(4) 0.0223(7) Uani d . 1 . C
  H1 0.3863(5) 0.0410(3) 0.4106(4) 0.027 Uiso calc R 1 . H
  C2 0.6279(5) -0.0182(4) 0.3002(4) 0.0249(8) Uani d . 1 . C
  H2 0.6664(5) -0.0624(4) 0.3573(4) 0.030 Uiso calc R 1 . H
  C3 0.7373(5) -0.0140(3) 0.1833(4) 0.0242(8) Uani d . 1 . C
  H3 0.8509(5) -0.0550(3) 0.1603(4) 0.029 Uiso calc R 1 . H
  C4 0.6755(5) 0.0523(3) 0.1005(4) 0.0242(8) Uani d . 1 . C
  H4 0.7469(5) 0.0556(3) 0.0208(4) 0.029 Uiso calc R 1 . H
  C5 0.5054(4) 0.1138(3) 0.1380(3) 0.0164(7) Uani d . 1 . C
  C6 0.4311(4) 0.1849(3) 0.0525(3) 0.0184(7) Uani d . 1 . C
  C7 0.5330(5) 0.2104(3) -0.0613(3) 0.0236(8) Uani d . 1 . C
  H7 0.6494(5) 0.1851(3) -0.0845(3) 0.028 Uiso calc R 1 . H
  C8 0.4589(5) 0.2741(4) -0.1398(3) 0.0265(8) Uani d . 1 . C
  H8 0.5246(5) 0.2942(4) -0.2150(3) 0.032 Uiso calc R 1 . H
  C9 0.2853(5) 0.3070(3) -0.1036(3) 0.0229(8) Uani d . 1 . C
  H9 0.2327(5) 0.3473(3) -0.1555(3) 0.027 Uiso calc R 1 . H
  C10 0.1904(5) 0.2790(3) 0.0117(3) 0.0185(7) Uani d . 1 . C
  C11 0.0026(4) 0.3130(3) 0.0554(3) 0.0172(7) Uani d . 1 . C
  C12 -0.0830(5) 0.3569(3) -0.0231(4) 0.0240(8) Uani d . 1 . C
  H12 -0.0248(5) 0.3635(3) -0.1054(4) 0.029 Uiso calc R 1 . H
  C13 -0.2587(5) 0.3910(3) 0.0242(4) 0.0269(8) Uani d . 1 . C
  H13 -0.3189(5) 0.4217(3) -0.0263(4) 0.032 Uiso calc R 1 . H
  C14 -0.3416(5) 0.3789(3) 0.1457(4) 0.0252(8) Uani d . 1 . C
  H14 -0.4584(5) 0.4021(3) 0.1786(4) 0.030 Uiso calc R 1 . H
  C15 -0.2478(5) 0.3313(3) 0.2189(4) 0.0230(8) Uani d . 1 . C
  H15 -0.3043(5) 0.3220(3) 0.3009(4) 0.028 Uiso calc R 1 . H
  H4B 0.1682 0.2635 0.5432 0.050 Uiso d . 1 . H
  H4A 0.0125 0.2230 0.6006 0.050 Uiso d . 1 . H
  H6B -0.1668 0.4855 0.4168 0.050 Uiso d . 1 . H
  H5B -0.2896 0.1962 0.4567 0.050 Uiso d . 1 . H
  H6A -0.2534 0.4020 0.5167 0.050 Uiso d . 1 . H
  H5A -0.1628 0.1197 0.5170 0.050 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
  Gd 0.01460(10) 0.01474(9) 0.01434(9) -0.00326(6) -0.00451(6) 0.00190(6)
  O1A 0.0193(13) 0.0196(12) 0.0187(13) -0.0041(9) -0.0069(10) 0.0018(10)
  O1B 0.0289(15) 0.0197(13) 0.0193(13) -0.0082(10) -0.0076(11) 0.0060(10)
  O2A 0.0225(14) 0.0187(12) 0.0275(14) -0.0069(10) -0.0118(11) 0.0077(10)
  O2B 0.0250(15) 0.0227(13) 0.0247(14) -0.0085(10) -0.0128(11) 0.0068(10)
  O4 0.0204(13) 0.0240(13) 0.0177(13) -0.0074(10) -0.0056(10) 0.0039(10)
  O5 0.0175(13) 0.0212(13) 0.0272(14) -0.0040(9) -0.0088(10) 0.0070(10)
  O6 0.0240(14) 0.0200(13) 0.0222(14) -0.0033(10) -0.0020(10) 0.0028(10)
  N4 0.022(2) 0.0186(14) 0.018(2) -0.0057(11) -0.0076(12) 0.0012(11)
  N5 0.0155(15) 0.0154(14) 0.021(2) -0.0029(10) -0.0075(12) 0.0012(11)
  N6 0.021(2) 0.0177(14) 0.020(2) -0.0064(11) -0.0090(12) 0.0030(11)
  O1C 0.030(2) 0.0178(13) 0.0250(14) -0.0097(10) -0.0011(11) -0.0010(10)
  O2C 0.036(2) 0.0208(13) 0.039(2) -0.0164(11) -0.0175(13) 0.0068(12)
  O3A 0.0191(13) 0.0239(13) 0.0249(14) -0.0021(10) -0.0075(11) 0.0011(10)
  O3B 0.0204(14) 0.0245(14) 0.039(2) -0.0006(10) -0.0077(12) -0.0088(12)
  O3C 0.029(2) 0.031(2) 0.038(2) -0.0143(12) -0.0118(13) -0.0021(12)
  N1 0.018(2) 0.0151(14) 0.0177(15) -0.0039(10) -0.0012(11) 0.0002(11)
  N2 0.019(2) 0.0175(14) 0.020(2) -0.0052(11) -0.0039(12) 0.0032(11)
  N3 0.017(2) 0.0212(15) 0.021(2) -0.0022(11) -0.0063(12) 0.0036(12)
  C1 0.025(2) 0.020(2) 0.023(2) -0.0048(14) -0.0098(15) 0.0043(14)
  C2 0.021(2) 0.026(2) 0.030(2) -0.0023(14) -0.015(2) 0.001(2)
  C3 0.018(2) 0.021(2) 0.030(2) 0.0003(13) -0.0081(15) -0.0043(15)
  C4 0.017(2) 0.027(2) 0.025(2) -0.0030(14) -0.0047(14) -0.0028(15)
  C5 0.014(2) 0.017(2) 0.016(2) -0.0053(12) -0.0024(13) -0.0015(12)
  C6 0.018(2) 0.019(2) 0.018(2) -0.0079(13) -0.0048(13) -0.0003(13)
  C7 0.021(2) 0.026(2) 0.019(2) -0.0067(14) -0.0012(14) 0.0003(14)
  C8 0.032(2) 0.029(2) 0.015(2) -0.012(2) -0.0008(15) 0.0022(14)
  C9 0.029(2) 0.022(2) 0.018(2) -0.0076(14) -0.0091(15) 0.0042(14)
  C10 0.023(2) 0.013(2) 0.016(2) -0.0038(12) -0.0037(13) 0.0001(12)
  C11 0.018(2) 0.017(2) 0.018(2) -0.0049(12) -0.0075(13) 0.0018(13)
  C12 0.028(2) 0.023(2) 0.023(2) -0.0064(14) -0.013(2) 0.0064(14)
  C13 0.034(2) 0.023(2) 0.032(2) -0.009(2) -0.020(2) 0.008(2)
  C14 0.021(2) 0.024(2) 0.031(2) -0.0055(14) -0.011(2) 0.005(2)
  C15 0.019(2) 0.023(2) 0.027(2) -0.0065(13) -0.0069(15) 0.0022(15)
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
  Gd O4 . 2.414(3) yes
  Gd O6 . 2.422(3) yes
  Gd O5 . 2.462(3) yes
  Gd O2A . 2.497(3) yes
  Gd N6 . 2.530(3) yes
  Gd O1B . 2.531(3) yes
  Gd N5 . 2.546(3) yes
  Gd N4 . 2.583(3) yes
  Gd O2B . 2.606(3) yes
  Gd O1A . 2.695(2) yes
  Gd N2 . 2.979(3) ?
  O1A N1 . 1.270(4) ?
  O1B N1 . 1.258(4) ?
  O2A N2 . 1.280(4) ?
  O2B N2 . 1.256(4) ?
  N4 C1 . 1.344(5) ?
  N4 C5 . 1.361(4) ?
  N5 C10 . 1.350(5) ?
  N5 C6 . 1.354(5) ?
  N6 C15 . 1.350(5) ?
  N6 C11 . 1.360(5) ?
  O1C N1 . 1.241(4) ?
  O2C N2 . 1.231(4) ?
  O3A N3 . 1.277(4) ?
  O3B N3 . 1.253(4) ?
  O3C N3 . 1.238(4) ?
  C1 C2 . 1.388(5) ?
  C2 C3 . 1.378(6) ?
  C3 C4 . 1.385(5) ?
  C4 C5 . 1.390(5) ?
  C5 C6 . 1.491(5) ?
  C6 C7 . 1.394(5) ?
  C7 C8 . 1.389(6) ?
  C8 C9 . 1.386(6) ?
  C9 C10 . 1.396(5) ?
  C10 C11 . 1.496(5) ?
  C11 C12 . 1.387(5) ?
  C12 C13 . 1.398(6) ?
  C13 C14 . 1.372(6) ?
  C14 C15 . 1.396(5) ?
  O3A O6 2_566 2.754(4) ?
  O3A O4 . 2.733(4) ?
  O3B O5 1_655 2.700(4) ?
  O3C O6 1_655 3.052(4) ?
  O4 H4B . 0.894(3) ?
  O4 H4A . 1.070(3) ?
  O5 H5A . 1.009(3) ?
  O5 H5B . 1.041(3) ?
  O6 H6B . 0.922(3) ?
  O6 H6A . 1.069(3) ?
  O3A H4B . 1.843(3) ?
  O3A H6B 2_566 1.847(3) ?
  O3B H5B 1_655 1.670(3) ?
  O3C H6A 1_655 2.054(3) ?
  C1 H1 . 0.93 ?
  C2 H2 . 0.93 ?
  C3 H3 . 0.93 ?
  C4 H4 . 0.93 ?
  C7 H7 . 0.93 ?
  C8 H8 . 0.93 ?
  C9 H9 . 0.93 ?
  C12 H12 . 0.93 ?
  C13 H13 . 0.93 ?
  C14 H14 . 0.93 ?
  C15 H15 . 0.93 ?
_cod_database_code 2008270