#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012235.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_2012235
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1141
_journal_page_last  1143
_publ_section_title
;
Pyridinium
tetrakis(nitrato-\k^2^O,O')(2,2':6',2''-terpyridine-\k^3^N)cerate(III)
pyridine solvate and
bis(methanol-\kO)tris(nitrato-\k^2^O,O')(2,2':6',2''-terpyridine-\k^3^N)
cerium(III)
;
loop_
_publ_author_name
  'Grigoriev, Mikhail S.'
  'Den Auwer, Christophe'
  'Madic, Charles'
_chemical_formula_moiety  'C17 H19 Ce N6 O11'
_chemical_formula_sum  'C17 H19 Ce N6 O11'
_chemical_formula_iupac  '[Ce (N O3)3 (C15 H11 N3) (C H4 O)2]'
_chemical_formula_weight  623.50
_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  7.7460(2)
_cell_length_b  12.2280(3)
_cell_length_c  12.3405(3)
_cell_angle_alpha  91.253(2)
_cell_angle_beta  103.238(2)
_cell_angle_gamma  96.510(2)
_cell_volume  1129.09(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.834
_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
  Ce  .377513(17)  .285737(10)  .307743(10)  .02438(9) Uani d . 1 . . Ce
  O1  .6265(3)  .16391(18)  .3317(2)  .0381(5) Uani d . 1 . . O
  H1  .676(6)  .172(3)  .282(4)  .048(12) Uiso d . 1 . . H
  O2  .6390(3)  .3643(2)  .4672(2)  .0391(5) Uani d . 1 . . O
  H2  .623(6)  .401(3)  .525(4)  .051(11) Uiso d . 1 . . H
  O21  .0379(3)  .2521(2)  .2951(2)  .0474(6) Uani d . 1 . . O
  O22  .0568(4)  .2427(2)  .1241(2)  .0479(6) Uani d . 1 . . O
  O23  -.1859(3)  .1742(2)  .1674(2)  .0457(6) Uani d . 1 . . O
  O31  .2403(4)  .4486(2)  .1823(2)  .0474(6) Uani d . 1 . . O
  O32  .3609(3)  .49318(18)  .35459(18)  .0412(5) Uani d . 1 . . O
  O33  .2700(4)  .6198(2)  .2415(3)  .0584(7) Uani d . 1 . . O
  O41  .3506(4)  .17301(19)  .47845(19)  .0453(6) Uani d . 1 . . O
  O42  .2788(3)  .3359(2)  .4953(2)  .0412(6) Uani d . 1 . . O
  O43  .2408(6)  .2167(3)  .6176(3)  .0793(10) Uani d . 1 . . O
  N1  .6090(3)  .4044(2)  .2114(2)  .0338(5) Uani d . 1 . . N
  N2  -.0317(4)  .2235(2)  .1944(2)  .0355(6) Uani d . 1 . . N
  N3  .2885(4)  .5230(2)  .2576(2)  .0362(6) Uani d . 1 . . N
  N4  .2886(4)  .2424(3)  .5332(2)  .0423(7) Uani d . 1 . . N
  N12  .4209(3)  .2121(2)  .1103(2)  .0260(5) Uani d . 1 . . N
  N18  .2441(3)  .0760(2)  .2355(2)  .0329(5) Uani d . 1 . . N
  C2  .7083(5)  .4960(3)  .2636(3)  .0415(7) Uani d . 1 . . C
  H2A  .7030  .5133  .3364  .050 Uiso calc R 1 . . H
  C3  .8174(5)  .5652(3)  .2147(3)  .0461(8) Uani d . 1 . . C
  H3A  .8835  .6282  .2533  .055 Uiso calc R 1 . . H
  C4  .8265(5)  .5391(3)  .1069(3)  .0501(9) Uani d . 1 . . C
  H4A  .9004  .5836  .0719  .060 Uiso calc R 1 . . H
  C5  .7258(5)  .4471(3)  .0528(3)  .0431(8) Uani d . 1 . . C
  H5A  .7311  .4281  -.0197  .052 Uiso calc R 1 . . H
  C6  .6147(4)  .3814(2)  .1057(2)  .0296(6) Uani d . 1 . . C
  C7  .5020(4)  .2810(2)  .0483(2)  .0281(6) Uani d . 1 . . C
  C8  .4858(5)  .2574(3)  -.0650(3)  .0428(8) Uani d . 1 . . C
  H8A  .5395  .3069  -.1071  .051 Uiso calc R 1 . . H
  C9  .3898(5)  .1606(3)  -.1138(3)  .0477(8) Uani d . 1 . . C
  H9A  .3749  .1449  -.1897  .057 Uiso calc R 1 . . H
  C10  .3161(5)  .0871(3)  -.0496(3)  .0415(7) Uani d . 1 . . C
  H10A  .2560  .0194  -.0807  .050 Uiso calc R 1 . . H
  C11  .3327(4)  .1150(2)  .0625(2)  .0300(6) Uani d . 1 . . C
  C13  .2533(4)  .0375(2)  .1344(2)  .0306(6) Uani d . 1 . . C
  C14  .1921(5)  -.0714(3)  .0973(3)  .0426(8) Uani d . 1 . . C
  H14A  .2018  -.0971  .0277  .051 Uiso calc R 1 . . H
  C15  .1162(6)  -.1411(3)  .1655(4)  .0529(10) Uani d . 1 . . C
  H15A  .0757  -.2143  .1424  .063 Uiso calc R 1 . . H
  C16  .1016(6)  -.1014(3)  .2664(3)  .0529(9) Uani d . 1 . . C
  H16A  .0481  -.1462  .3125  .063 Uiso calc R 1 . . H
  C17  .1678(5)  .0066(3)  .2986(3)  .0434(8) Uani d . 1 . . C
  H17A  .1592  .0330  .3682  .052 Uiso calc R 1 . . H
  C19  .6772(7)  .0760(4)  .4005(4)  .0740(14) Uani d . 1 . . C
  H19A  .6404  .0844  .4691  .111 Uiso calc R 1 . . H
  H19B  .8046  .0769  .4161  .111 Uiso calc R 1 . . H
  H19C  .6207  .0072  .3628  .111 Uiso calc R 1 . . H
  C20  .8269(5)  .3570(4)  .4986(4)  .0563(10) Uani d . 1 . . C
  H20A  .8657  .3297  .4358  .084 Uiso calc R 1 . . H
  H20B  .8511  .3078  .5583  .084 Uiso calc R 1 . . H
  H20C  .8899  .4288  .5229  .084 Uiso calc R 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
  Ce  .02784(12)  .02614(12)  .02082(12)  -.00039(7)  .01090(8)  .00071(7)
  O1  .0439(13)  .0420(12)  .0344(12)  .0127(10)  .0173(11)  .0074(10)
  O2  .0337(12)  .0513(14)  .0308(12)  .0032(10)  .0065(9)  -.0085(10)
  O21  .0345(12)  .0663(16)  .0394(13)  .0025(11)  .0083(10)  -.0152(11)
  O22  .0465(15)  .0512(15)  .0521(15)  .0024(11)  .0260(12)  .0011(12)
  O23  .0278(11)  .0578(15)  .0480(14)  -.0050(10)  .0079(10)  -.0133(11)
  O31  .0589(15)  .0451(13)  .0351(12)  .0050(11)  .0055(11)  .0017(11)
  O32  .0608(15)  .0374(12)  .0272(11)  .0104(10)  .0117(10)  .0003(9)
  O33  .079(2)  .0350(13)  .0692(19)  .0142(13)  .0283(15)  .0182(12)
  O41  .0677(16)  .0389(12)  .0347(12)  .0044(11)  .0240(12)  .0030(10)
  O42  .0483(14)  .0432(13)  .0350(13)  .0032(11)  .0168(11)  .0011(10)
  O43  .122(3)  .086(2)  .0495(18)  .012(2)  .058(2)  .0217(16)
  N1  .0331(13)  .0340(13)  .0358(14)  -.0029(10)  .0140(11)  .0017(11)
  N2  .0318(14)  .0350(13)  .0416(15)  .0027(10)  .0138(12)  -.0062(11)
  N3  .0402(15)  .0352(14)  .0373(15)  .0048(11)  .0168(12)  .0100(11)
  N4  .0496(17)  .0494(17)  .0301(15)  -.0052(13)  .0191(13)  .0034(13)
  N12  .0265(12)  .0307(12)  .0223(12)  .0027(9)  .0091(9)  .0028(9)
  N18  .0350(14)  .0311(13)  .0320(13)  -.0031(10)  .0102(11)  .0029(10)
  C2  .0455(19)  .0392(17)  .0398(18)  -.0047(14)  .0149(15)  -.0026(14)
  C3  .0431(19)  .0396(17)  .052(2)  -.0114(14)  .0119(16)  .0014(15)
  C4  .049(2)  .047(2)  .057(2)  -.0109(15)  .0250(17)  .0145(17)
  C5  .051(2)  .0462(18)  .0382(18)  -.0025(15)  .0251(15)  .0099(15)
  C6  .0268(14)  .0335(14)  .0318(15)  .0042(11)  .0131(12)  .0072(12)
  C7  .0277(14)  .0351(15)  .0246(14)  .0049(11)  .0114(11)  .0062(12)
  C8  .049(2)  .052(2)  .0299(17)  -.0009(15)  .0157(14)  .0073(15)
  C9  .062(2)  .060(2)  .0237(16)  .0043(18)  .0175(15)  -.0026(15)
  C10  .049(2)  .0410(17)  .0337(18)  -.0023(14)  .0126(14)  -.0070(14)
  C11  .0290(14)  .0320(14)  .0296(15)  .0049(11)  .0075(12)  -.0016(11)
  C13  .0272(14)  .0311(15)  .0327(16)  .0014(11)  .0065(12)  -.0017(12)
  C14  .051(2)  .0298(15)  .0451(19)  -.0046(13)  .0143(15)  -.0079(13)
  C15  .065(3)  .0278(17)  .061(3)  -.0089(16)  .012(2)  -.0034(16)
  C16  .064(2)  .0371(18)  .055(2)  -.0120(16)  .0185(19)  .0107(16)
  C17  .056(2)  .0414(18)  .0318(17)  -.0090(15)  .0145(15)  .0031(14)
  C19  .084(3)  .081(3)  .072(3)  .041(3)  .031(3)  .035(3)
  C20  .0349(19)  .073(3)  .057(2)  .0039(17)  .0049(17)  -.010(2)
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
  Ce O1 . 2.537(2) ?
  Ce O2 . 2.559(2) ?
  Ce O41 . 2.578(2) ?
  Ce O21 . 2.584(2) ?
  Ce O32 . 2.613(2) ?
  Ce O42 . 2.678(2) ?
  Ce N1 . 2.682(2) ?
  Ce N12 . 2.685(2) ?
  Ce N18 . 2.705(2) ?
  Ce O31 . 2.712(2) ?
  Ce O22 . 2.942(3) ?
  O1 C19 . 1.419(4) ?
  O1 H1 .  .80(4) ?
  O2 C20 . 1.432(4) ?
  O2 H2 .  .88(5) ?
  O21 N2 . 1.260(4) ?
  O22 N2 . 1.235(4) ?
  O23 N2 . 1.243(4) ?
  O31 N3 . 1.248(4) ?
  O32 N3 . 1.280(3) ?
  O33 N3 . 1.223(4) ?
  O41 N4 . 1.274(4) ?
  O42 N4 . 1.248(4) ?
  O43 N4 . 1.220(4) ?
  N1 C6 . 1.339(4) ?
  N1 C2 . 1.345(4) ?
  N12 C7 . 1.349(4) ?
  N12 C11 . 1.351(4) ?
  N18 C17 . 1.342(4) ?
  N18 C13 . 1.345(4) ?
  C2 C3 . 1.375(5) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.380(6) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.360(5) ?
  C4 H4A .  .9300 ?
  C5 C6 . 1.392(4) ?
  C5 H5A .  .9300 ?
  C6 C7 . 1.486(4) ?
  C7 C8 . 1.396(5) ?
  C8 C9 . 1.371(5) ?
  C8 H8A .  .9300 ?
  C9 C10 . 1.372(5) ?
  C9 H9A .  .9300 ?
  C10 C11 . 1.392(4) ?
  C10 H10A .  .9300 ?
  C11 C13 . 1.489(4) ?
  C13 C14 . 1.392(4) ?
  C14 C15 . 1.387(5) ?
  C14 H14A .  .9300 ?
  C15 C16 . 1.359(6) ?
  C15 H15A .  .9300 ?
  C16 C17 . 1.377(5) ?
  C16 H16A .  .9300 ?
  C17 H17A .  .9300 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C20 H20C .  .9600 ?