#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007335.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_2007335
loop_
_publ_author_name
'Thompson, Julia A.'
'Scott, Brian L.'
'Sauer, Nancy N.'
_publ_section_title
;
Triethylenetetraminehexaacetic Acid Complex of Lead
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              734
_journal_page_last               736
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
;
Na4 [Pb2 (C18 H24 N2 O12)](N O3)2, 10H2 O
;
_chemical_formula_moiety
;
C18 H24 N6 O18, Pb2, Na4, (N O3)2, (H2 O)10
;
_chemical_formula_sum            'C18 H44 N6 Na4 O28 Pb2'
_chemical_formula_weight         1298.9
_chemical_name_common
;
 tetrasodium triethylenetetraminehexaacetic acid
 dilead nitrate decahydrate
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.700(10)
_cell_angle_beta                 87.540(10)
_cell_angle_gamma                69.450(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2000(10)
_cell_length_b                   10.2430(10)
_cell_length_c                   11.2300(10)
_cell_measurement_temperature    293(2)
_cell_volume                     976.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.210
_refine_ls_R_factor_obs          .0308
_refine_ls_wR_factor_obs         .0752
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pb1 .02103(8) .01661(8) .01392(8) -.00770(6) .00274(5) -.00718(6)
Na1 .0283(10) .0369(12) .0399(12) -.0119(9) .0059(8) -.0233(10)
Na2 .0322(11) .0336(12) .0548(15) -.0140(9) .0128(10) -.0216(11)
C1 .029(2) .018(2) .019(2) -.006(2) .002(2) -.009(2)
C2 .032(2) .017(2) .017(2) -.005(2) -.001(2) -.008(2)
C3 .022(2) .020(2) .019(2) -.004(2) .001(2) -.008(2)
C4 .019(2) .026(2) .028(2) -.004(2) -.002(2) -.014(2)
C5 .026(2) .017(2) .014(2) -.007(2) -.0022(15) -.0051(15)
C6 .029(2) .021(2) .027(2) -.016(2) .007(2) -.014(2)
C7 .024(2) .024(2) .025(2) -.012(2) .010(2) -.013(2)
C8 .030(2) .023(2) .020(2) -.016(2) .010(2) -.011(2)
C9 .036(2) .025(2) .022(2) -.013(2) .012(2) -.018(2)
O1 .038(2) .022(2) .018(2) -.0024(14) .0021(13) -.0117(13)
O2 .046(2) .023(2) .032(2) .006(2) -.006(2) -.011(2)
O3 .026(2) .022(2) .056(3) -.0074(14) -.003(2) -.018(2)
O4 .0223(15) .022(2) .033(2) .0002(13) .0028(13) -.0127(14)
O5 .034(2) .030(2) .020(2) -.0180(15) .0091(13) -.0136(14)
O6 .042(2) .029(2) .038(2) -.014(2) .007(2) -.025(2)
O7 .060(3) .033(2) .085(4) -.024(2) .030(3) -.022(3)
O8 .074(4) .051(3) .048(3) -.016(3) .010(3) -.015(2)
O9 .059(3) .074(4) .088(4) -.026(3) -.010(3) -.043(3)
N1 .025(2) .019(2) .014(2) -.0084(14) .0046(13) -.0091(13)
N2 .023(2) .016(2) .020(2) -.0068(14) .0034(13) -.0097(14)
N3 .029(2) .028(2) .054(3) -.006(2) .009(2) -.014(2)
O1W .030(2) .030(2) .051(3) -.009(2) .002(2) -.020(2)
O2W .052(3) .064(3) .063(3) -.011(2) -.002(2) -.045(3)
O3W .027(2) .043(2) .031(2) -.004(2) .0047(14) -.022(2)
O4W .072(3) .054(3) .036(2) -.011(3) .006(2) -.020(2)
O5W .042(2) .037(2) .029(2) -.013(2) .006(2) -.013(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
Pb1 .02038(2) .46103(2) .211542(14) .01690(5) Uani d . 1 . Pb
Na1 -.4890(2) 1.0310(3) .1459(2) .0329(5) Uani d . 1 . Na
Na2 -.6588(2) .8114(3) .1800(3) .0393(5) Uani d . 1 . Na
C1 .1900(5) .1135(5) .4528(5) .0228(9) Uani d . 1 . C
C2 .1320(5) .2032(5) .5345(4) .0230(9) Uani d . 1 . C
H2A .1207(5) .1311(5) .6227(4) .028 Uiso calc R 1 . H
H2B .1996(5) .2450(5) .5460(4) .028 Uiso calc R 1 . H
C3 -.3184(5) .6946(5) .1395(4) .0223(8) Uani d . 1 . C
C4 -.3145(5) .5458(6) .1377(5) .0248(9) Uani d . 1 . C
H4A -.4053(5) .5355(6) .1549(5) .030 Uiso calc R 1 . H
H4B -.2985(5) .5535(6) .0494(5) .030 Uiso calc R 1 . H
C5 -.0864(5) .2624(5) .1086(4) .0198(8) Uani d . 1 . C
C6 -.1813(5) .2698(5) .2141(5) .0228(9) Uani d . 1 . C
H6A -.2726(5) .2755(5) .1860(5) .027 Uiso calc R 1 . H
H6B -.1410(5) .1738(5) .2971(5) .027 Uiso calc R 1 . H
C7 -.2427(5) .3754(6) .3752(5) .0230(9) Uani d . 1 . C
H7A -.3132(5) .3280(6) .3922(5) .028 Uiso calc R 1 . H
H7B -.2846(5) .4747(6) .3781(5) .028 Uiso calc R 1 . H
C8 -.1168(5) .2688(5) .4834(4) .0221(8) Uani d . 1 . C
H8A -.1489(5) .2499(5) .5701(4) .026 Uiso calc R 1 . H
H8B -.0771(5) .1688(5) .4816(4) .026 Uiso calc R 1 . H
C9 -.0408(5) .4466(6) .5251(5) .0245(9) Uani d . 1 . C
H9A -.0212(5) .3893(6) .6221(5) .029 Uiso calc R 1 . H
H9B -.1411(5) .5095(6) .5013(5) .029 Uiso calc R 1 . H
O1 .1367(4) .1746(4) .3329(3) .0272(7) Uani d . 1 . O
O2 .2910(5) -.0157(4) .5106(4) .0394(10) Uani d . 1 . O
O3 -.2034(4) .6979(4) .1727(4) .0344(9) Uani d . 1 . O
O4 -.4348(3) .8067(4) .1027(4) .0283(7) Uani d . 1 . O
O5 -.0227(4) .3571(4) .0641(3) .0254(7) Uani d . 1 . O
O6 -.0742(4) .1616(4) .0718(4) .0326(8) Uani d . 1 . O
O7 -.6833(6) .3708(6) .3485(6) .0599(15) Uani d . 1 . O
O8 -.6719(6) .5656(6) .1703(6) .0633(14) Uani d . 1 . O
O9 -.6119(6) .5382(7) .3624(7) .070(2) Uani d . 1 . O
N1 -.0051(4) .3330(4) .4692(4) .0187(7) Uani d . 1 . N
N2 -.2018(4) .4043(4) .2394(4) .0192(7) Uani d . 1 . N
N3 -.6547(5) .4909(6) .2936(6) .0400(11) Uani d . 1 . N
O1W -.2670(4) 1.0220(5) .0781(5) .0368(9) Uani d . 1 . O
O2W -.4846(5) 1.1663(6) .2597(6) .0559(13) Uani d . 1 . O
O3W -.7355(4) 1.0799(5) .1487(4) .0341(8) Uani d . 1 . O
O4W -.5316(6) .8170(6) .3735(5) .0578(14) Uani d . 1 . O
O5W -.9062(4) .8379(5) .1792(4) .0374(9) Uani d . 1 . O
H2WA -.5428 1.2442 .2711 .080 Uiso d . 1 . H
H2WB -.4001 1.1047 .3342 .080 Uiso d . 1 . H
H1WA -.2111 1.0629 .1160 .080 Uiso d . 1 . H
H1WB -.2003 .9229 .0991 .080 Uiso d . 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
Pb1 O1 . 2.455(3) yes
Pb1 O3 . 2.559(3) yes
Pb1 O5 . 2.454(3) yes
Pb1 N1 . 2.641(4) yes
Pb1 N2 . 2.505(4) yes
Na1 O2W . 2.275(5) no
Na1 O1W . 2.342(5) no
Na1 O3W . 2.387(4) no
Na1 O4 . 2.427(4) no
Na1 O4 2_475 2.516(4) no
Na1 O4W . 2.671(6) no
Na1 Na2 . 3.181(3) no
Na1 Na1 2_475 3.632(4) no
Na1 Na2 2_475 3.778(3) no
Na2 O4 . 2.401(4) no
Na2 O3W . 2.440(5) no
Na2 O5W . 2.441(5) no
Na2 O9 . 2.514(7) no
Na2 O1W 2_475 2.604(5) no
Na2 O4W . 2.610(6) no
Na2 O8 . 2.617(6) no
Na2 N3 . 2.933(6) no
Na2 Na1 2_475 3.778(3) no
C1 O2 . 1.255(5) no
C1 O1 . 1.256(5) no
C1 C2 . 1.535(6) no
C2 N1 . 1.476(6) no
C3 O4 . 1.251(5) no
C3 O3 . 1.261(6) no
C3 C4 . 1.520(7) no
C4 N2 . 1.484(6) no
C5 O6 . 1.239(6) no
C5 O5 . 1.264(6) no
C5 C6 . 1.509(6) no
C6 N2 . 1.470(6) no
C7 N2 . 1.489(6) no
C7 C8 . 1.514(6) no
C8 N1 . 1.474(6) no
C9 N1 . 1.488(5) no
C9 C9 2_566 1.503(10) no
O4 Na1 2_475 2.516(4) no
O7 N3 . 1.242(7) no
O8 N3 . 1.233(7) no
O9 N3 . 1.238(8) no
O1W Na2 2_475 2.604(5) no