#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007296.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_2007296
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  770
_journal_page_last  773
_publ_section_title
;
Bis(guanidinium)
(Hydrogen triethylene tetraminehexaacetato)bismuthate(III) Tetrahydrate.
;
loop_
_publ_author_name
  'Wullens, Hilda'
  'Devillers, Michel'
  'Tinant, Bernard'
  'Declercq, Jean-Paul'
_chemical_formula_moiety  'C18 H25 Bi N4 O12 . 2CH~6~N~3~ . 4H~2~O'
_chemical_formula_sum  'C20 H45 Bi N10 O16'
_chemical_formula_iupac  '(C H6 N3)~2~ [Bi (C18 H25 N4 O12)], 4H2 O'
_chemical_formula_weight  890.66
_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  9.716(3)
_cell_length_b  10.447(4)
_cell_length_c  16.303(6)
_cell_angle_alpha  87.56(3)
_cell_angle_beta  89.14(3)
_cell_angle_gamma  88.10(3)
_cell_volume  1652.2(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.790
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Bi  .25096(3)  .18761(3)  .20805(2)  .02392(10) Uani d . 1 . Bi3+
  N1  .0569(6)  .3644(6)  .1620(4)  .0257(13) Uani d . 1 . N
  C1  -.0274(8)  .2994(7)  .1048(5)  .030(2) Uani d . 1 . C
  H1A  -.0546(8)  .2188(7)  .1309(5)  .051(5) Uiso calc R 1 . H
  H1B  .0293(8)  .2791(7)  .0573(5)  .051(5) Uiso calc R 1 . H
  C101  -.1559(9)  .3715(8)  .0750(5)  .034(2) Uani d . 1 . C
  O1  -.1826(7)  .4794(6)  .0895(5)  .056(2) Uani d . 1 . O
  O101  -.2382(6)  .3073(6)  .0295(4)  .046(2) Uani d D 1 . O
  H101  -.211(10)  .234(5)  .016(6)  .051(5) Uiso d D 1 . H
  C2  -.0159(8)  .3940(8)  .2377(5)  .031(2) Uani d . 1 . C
  H2A  -.1010(8)  .4410(8)  .2243(5)  .051(5) Uiso calc R 1 . H
  H2B  .0399(8)  .4492(8)  .2690(5)  .051(5) Uiso calc R 1 . H
  C102  -.0492(8)  .2761(8)  .2905(5)  .030(2) Uani d . 1 . C
  O2  .0148(6)  .1726(5)  .2782(4)  .0350(13) Uani d . 1 . O
  O102  -.1390(7)  .2926(7)  .3446(4)  .050(2) Uani d . 1 . O
  C3  .1234(8)  .4786(7)  .1241(6)  .036(2) Uani d . 1 . C
  H3A  .0595(8)  .5518(7)  .1259(6)  .051(5) Uiso calc R 1 . H
  H3B  .1446(8)  .4636(7)  .0669(6)  .051(5) Uiso calc R 1 . H
  C4  .2536(9)  .5089(8)  .1671(6)  .036(2) Uani d . 1 . C
  H4A  .2859(9)  .5908(8)  .1457(6)  .051(5) Uiso calc R 1 . H
  H4B  .2341(9)  .5162(8)  .2252(6)  .051(5) Uiso calc R 1 . H
  N2  .3628(7)  .4089(6)  .1557(4)  .033(2) Uani d . 1 . N
  C5  .4096(9)  .4088(9)  .0698(5)  .039(2) Uani d . 1 . C
  H5A  .5093(9)  .4108(9)  .0686(5)  .051(5) Uiso calc R 1 . H
  H5B  .3749(9)  .4869(9)  .0421(5)  .051(5) Uiso calc R 1 . H
  C105  .3673(8)  .2978(9)  .0225(5)  .038(2) Uani d . 1 . C
  O5  .2882(7)  .2166(6)  .0581(4)  .0424(15) Uani d . 1 . O
  O105  .4085(7)  .2919(7)  -.0487(4)  .053(2) Uani d . 1 . O
  C6  .4801(8)  .4286(9)  .2092(6)  .041(2) Uani d . 1 . C
  H6A  .4461(8)  .4507(9)  .2632(6)  .051(5) Uiso calc R 1 . H
  H6B  .5325(8)  .4997(9)  .1868(6)  .051(5) Uiso calc R 1 . H
  C7  .5726(8)  .3114(9)  .2172(6)  .047(2) Uani d . 1 . C
  H7A  .6025(8)  .2867(9)  .1629(6)  .051(5) Uiso calc R 1 . H
  H7B  .6538(8)  .3314(9)  .2475(6)  .051(5) Uiso calc R 1 . H
  N3  .5036(7)  .2012(7)  .2601(4)  .037(2) Uani d . 1 . N
  C8  .4888(9)  .2246(10)  .3488(6)  .046(2) Uani d . 1 . C
  H8A  .5684(9)  .2700(10)  .3656(6)  .051(5) Uiso calc R 1 . H
  H8B  .4896(9)  .1424(10)  .3788(6)  .051(5) Uiso calc R 1 . H
  C108  .3603(10)  .3003(9)  .3734(6)  .042(2) Uani d . 1 . C
  O8  .2604(6)  .3082(6)  .3245(4)  .0388(14) Uani d . 1 . O
  O108  .3581(9)  .3465(9)  .4402(5)  .074(2) Uani d . 1 . O
  C9  .5827(9)  .0824(10)  .2453(6)  .047(2) Uani d . 1 . C
  H9A  .5663(9)  .0208(10)  .2903(6)  .051(5) Uiso calc R 1 . H
  H9B  .6801(9)  .0999(10)  .2440(6)  .051(5) Uiso calc R 1 . H
  C10  .5447(8)  .0252(10)  .1660(6)  .044(2) Uani d . 1 . C
  H10A  .5564(8)  .0883(10)  .1213(6)  .051(5) Uiso calc R 1 . H
  H10B  .6063(8)  -.0475(10)  .1558(6)  .051(5) Uiso calc R 1 . H
  N4  .4016(7)  -.0168(7)  .1677(4)  .036(2) Uani d . 1 . N
  C11  .3813(10)  -.1229(8)  .2295(6)  .044(2) Uani d . 1 . C
  H11A  .4698(10)  -.1659(8)  .2396(6)  .051(5) Uiso calc R 1 . H
  H11B  .3222(10)  -.1846(8)  .2061(6)  .051(5) Uiso calc R 1 . H
  C111  .3196(11)  -.0849(10)  .3108(7)  .055(3) Uani d . 1 . C
  O11  .2728(6)  .0266(6)  .3176(4)  .0415(15) Uani d . 1 . O
  O111  .3219(15)  -.1677(9)  .3652(6)  .137(6) Uani d . 1 . O
  C12  .3542(8)  -.0543(9)  .0875(5)  .036(2) Uani d . 1 . C
  H12A  .3888(8)  -.1405(9)  .0774(5)  .051(5) Uiso calc R 1 . H
  H12B  .3911(8)  .0031(9)  .0449(5)  .051(5) Uiso calc R 1 . H
  C112  .1974(9)  -.0500(8)  .0834(6)  .037(2) Uani d . 1 . C
  O12  .1320(6)  .0074(6)  .1380(4)  .0417(15) Uani d . 1 . O
  O112  .1438(7)  -.1002(6)  .0258(4)  .052(2) Uani d . 1 . O
  C200  .1568(11)  .9993(10)  .5376(7)  .053(3) Uani d . 1 . C
  N201  .1802(12) 1.0929(9)  .4830(6)  .075(3) Uani d . 1 . N
  H20A  .2159(12) 1.0760(9)  .4360(6)  .051(5) Uiso calc R 1 . H
  H20B  .1599(12) 1.1709(9)  .4945(6)  .051(5) Uiso calc R 1 . H
  N202  .1008(11) 1.0244(9)  .6092(5)  .067(3) Uani d . 1 . N
  H20C  .0845(11)  .9630(9)  .6445(5)  .051(5) Uiso calc R 1 . H
  H20D  .0803(11) 1.1023(9)  .6209(5)  .051(5) Uiso calc R 1 . H
  N203  .1874(10)  .8808(9)  .5205(6)  .066(3) Uani d . 1 . N
  H20E  .1710(10)  .8198(9)  .5560(6)  .051(5) Uiso calc R 1 . H
  H20F  .2241(10)  .8638(9)  .4737(6)  .051(5) Uiso calc R 1 . H
  C300  .1390(10)  .2055(9)  .8327(6)  .043(2) Uani d . 1 . C
  N301  .2382(8)  .2842(7)  .8113(5)  .048(2) Uani d . 1 . N
  H30A  .3032(8)  .2967(7)  .8450(5)  .051(5) Uiso calc R 1 . H
  H30B  .2378(8)  .3229(7)  .7637(5)  .051(5) Uiso calc R 1 . H
  N302  .1409(8)  .1472(9)  .9052(5)  .055(2) Uani d . 1 . N
  H30C  .0775(8)  .0947(9)  .9193(5)  .051(5) Uiso calc R 1 . H
  H30D  .2054(8)  .1614(9)  .9388(5)  .051(5) Uiso calc R 1 . H
  N303  .0386(10)  .1820(10)  .7821(6)  .066(3) Uani d . 1 . N
  H30E  -.0239(10)  .1293(10)  .7972(6)  .051(5) Uiso calc R 1 . H
  H30F  .0358(10)  .2195(10)  .7341(6)  .051(5) Uiso calc R 1 . H
  O81  .7438(10)  .5480(8)  .3418(6)  .085(3) Uani d U 1 . O
  O82  .9586(12)  .6999(8)  .3856(7)  .100(3) Uani d U 1 . O
  O83  .5117(13)  .6286(15)  .4165(8)  .148(6) Uani d U 1 . O
  O84  .1980(16)  .5775(14)  .4176(17)  .244(12) Uani d U 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
  Bi  .02030(13)  .02798(15)  .02285(15)  .00116(9)  .00209(9)  .00372(10)
  N1  .024(3)  .028(3)  .024(3)  .001(2)  .000(3)  .003(3)
  C1  .034(4)  .029(4)  .025(4)  .009(3)  -.001(3)  -.001(3)
  C101  .036(4)  .041(5)  .026(4)  .008(4)  -.004(4)  -.004(4)
  O1  .060(4)  .043(4)  .064(5)  .032(3)  -.023(4)  -.011(3)
  O101  .039(3)  .053(4)  .047(4)  .015(3)  -.014(3)  -.013(3)
  C2  .029(4)  .034(4)  .030(5)  .007(3)  .007(3)  -.002(4)
  C102  .028(4)  .040(4)  .021(4)  -.003(3)  .001(3)  .008(3)
  O2  .033(3)  .034(3)  .037(3)  .002(2)  .004(3)  .009(3)
  O102  .041(4)  .063(4)  .044(4)  .011(3)  .019(3)  .015(3)
  C3  .034(4)  .027(4)  .046(5)  .000(3)  .003(4)  .008(4)
  C4  .039(5)  .031(4)  .039(5)  -.008(3)  .012(4)  .008(4)
  N2  .026(3)  .034(4)  .039(4)  -.004(3)  .002(3)  .003(3)
  C5  .031(4)  .053(5)  .032(5)  -.006(4)  .011(4)  .015(4)
  C105  .030(4)  .051(5)  .029(5)  .018(4)  .004(4)  .016(4)
  O5  .049(4)  .043(3)  .035(4)  -.005(3)  .003(3)  .000(3)
  O105  .051(4)  .075(5)  .030(4)  .019(3)  .012(3)  .007(3)
  C6  .029(4)  .055(5)  .040(5)  -.017(4)  .003(4)  .007(4)
  C7  .019(4)  .070(6)  .051(6)  -.017(4)  -.006(4)  .013(5)
  N3  .027(3)  .054(4)  .030(4)  -.002(3)  -.008(3)  -.004(3)
  C8  .039(5)  .060(6)  .040(6)  -.013(4)  -.015(4)  .007(5)
  C108  .047(5)  .051(5)  .028(5)  -.002(4)  -.002(4)  .003(4)
  O8  .036(3)  .046(3)  .035(3)  -.001(3)  .002(3)  -.005(3)
  O108  .075(5)  .106(7)  .042(5)  .002(5)  -.012(4)  -.027(5)
  C9  .024(4)  .064(6)  .050(6)  .003(4)  -.005(4)  .017(5)
  C10  .027(4)  .066(6)  .039(5)  .008(4)  .007(4)  -.002(5)
  N4  .031(4)  .042(4)  .032(4)  .008(3)  .006(3)  .002(3)
  C11  .046(5)  .035(5)  .048(6)  .013(4)  -.004(4)  .008(4)
  C111  .066(7)  .050(6)  .046(6)  .028(5)  .013(5)  .013(5)
  O11  .049(4)  .039(3)  .034(3)  .011(3)  .012(3)  .013(3)
  O111  .245(14)  .075(6)  .077(7)  .089(8)  .085(8)  .053(5)
  C12  .031(4)  .047(5)  .030(5)  .007(4)  .007(4)  .001(4)
  C112  .040(5)  .028(4)  .043(5)  .001(3)  -.002(4)  -.001(4)
  O12  .032(3)  .045(3)  .049(4)  .001(3)  .008(3)  -.015(3)
  O112  .050(4)  .054(4)  .052(4)  .007(3)  -.012(3)  -.015(3)
  C200  .065(7)  .050(6)  .041(6)  -.008(5)  .010(5)  .007(5)
  N201  .113(9)  .053(5)  .058(6)  .003(5)  .034(6)  .011(5)
  N202  .113(8)  .048(5)  .038(5)  -.005(5)  .025(5)  .002(4)
  N203  .096(8)  .054(5)  .045(6)  .003(5)  .019(5)  .008(4)
  C300  .053(6)  .041(5)  .033(5)  .010(4)  .012(4)  -.005(4)
  N301  .060(5)  .045(5)  .039(5)  -.001(4)  .006(4)  .004(4)
  N302  .037(4)  .079(6)  .048(5)  -.012(4)  .003(4)  .013(5)
  N303  .068(6)  .086(7)  .045(6)  -.020(5)  -.004(5)  .002(5)
  O81  .103(7)  .069(5)  .082(7)  .013(5)  .024(6)  -.005(5)
  O82  .147(10)  .055(5)  .097(8)  -.012(6)  -.034(7)  .013(5)
  O83  .121(10)  .214(15)  .109(10)  .047(10)  -.040(8)  -.043(10)
  O84  .120(12)  .113(11)  .50(4)  .002(9)  -.004(17)  -.065(17)
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
  Bi O2 . 2.554(6) yes
  Bi O5 . 2.474(6) yes
  Bi O8 . 2.327(6) yes
  Bi O11 . 2.408(6) yes
  Bi O12 . 2.560(6) yes
  Bi N1 . 2.687(6) yes
  Bi N2 . 2.688(7) yes
  Bi N3 . 2.619(7) yes
  Bi N4 . 2.649(7) yes
  Bi C108 . 3.196(9) ?
  N1 C2 . 1.453(10) ?
  N1 C1 . 1.455(10) ?
  N1 C3 . 1.483(10) ?
  C1 C101 . 1.513(11) ?
  C1 H1A .  .97 ?
  C1 H1B .  .97 ?
  C101 O1 . 1.182(10) ?
  C101 O101 . 1.317(10) ?
  O101 H101 .  .84(3) ?
  C2 C102 . 1.513(11) ?
  C2 H2A .  .97 ?
  C2 H2B .  .97 ?
  C102 O102 . 1.245(9) ?
  C102 O2 . 1.252(9) ?
  C3 C4 . 1.504(12) ?
  C3 H3A .  .97 ?
  C3 H3B .  .97 ?
  C4 N2 . 1.479(10) ?
  C4 H4A .  .97 ?
  C4 H4B .  .97 ?
  N2 C5 . 1.466(11) ?
  N2 C6 . 1.470(11) ?
  C5 C105 . 1.491(13) ?
  C5 H5A .  .97 ?
  C5 H5B .  .97 ?
  C105 O105 . 1.227(10) ?
  C105 O5 . 1.278(10) ?
  C6 C7 . 1.497(13) ?
  C6 H6A .  .97 ?
  C6 H6B .  .97 ?
  C7 N3 . 1.493(11) ?
  C7 H7A .  .97 ?
  C7 H7B .  .97 ?
  N3 C9 . 1.465(11) ?
  N3 C8 . 1.481(12) ?
  C8 C108 . 1.514(13) ?
  C8 H8A .  .97 ?
  C8 H8B .  .97 ?
  C108 O108 . 1.211(11) ?
  C108 O8 . 1.263(11) ?
  C9 C10 . 1.503(13) ?
  C9 H9A .  .97 ?
  C9 H9B .  .97 ?
  C10 N4 . 1.472(11) ?
  C10 H10A .  .97 ?
  C10 H10B .  .97 ?
  N4 C12 . 1.466(11) ?
  N4 C11 . 1.481(12) ?
  C11 C111 . 1.510(13) ?
  C11 H11A .  .97 ?
  C11 H11B .  .97 ?
  C111 O111 . 1.212(12) ?
  C111 O11 . 1.245(11) ?
  C12 C112 . 1.526(12) ?
  C12 H12A .  .97 ?
  C12 H12B .  .97 ?
  C112 O112 . 1.226(11) ?
  C112 O12 . 1.248(10) ?
  C200 N203 . 1.304(13) ?
  C200 N202 . 1.313(13) ?
  C200 N201 . 1.317(13) ?
  N201 H20A .  .86 ?
  N201 H20B .  .86 ?
  N202 H20C .  .86 ?
  N202 H20D .  .86 ?
  N203 H20E .  .86 ?
  N203 H20F .  .86 ?
  C300 N302 . 1.306(12) ?
  C300 N303 . 1.322(13) ?
  C300 N301 . 1.321(12) ?
  N301 H30A .  .86 ?
  N301 H30B .  .86 ?
  N302 H30C .  .86 ?
  N302 H30D .  .86 ?
  N303 H30E .  .86 ?
  N303 H30F .  .86 ?