#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012358.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_2012358
loop_
_publ_author_name
'Andac, Omer'
'Topcu, Yildiray'
'Yilmaz, Veysel T.'
'Guven, Kutalmis'
_publ_section_title
;
Bis(triethanolamine)cadmium(II) and mercury(II) saccharinates:
seven-coordinate complexes containing both tri- and tetradentate
triethanolamine ligands
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1381
_journal_page_last               1384
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cd (C6 H15 N O3)2] 2C7 H4 N O3 S'
_chemical_formula_moiety         'C12 H30 Cd N2 O6 2+ , 2C7 H4 N O3 S -'
_chemical_formula_sum            'C26 H38 Cd N4 O12 S2'
_chemical_formula_weight         775.12
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.002(8)
_cell_angle_beta                 102.662(8)
_cell_angle_gamma                63.762(5)
_cell_formula_units_Z            2
_cell_length_a                   13.2825(9)
_cell_length_b                   14.9093(11)
_cell_length_c                   8.9376(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1547.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.664
_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               2012358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 -.016440(10) .288940(10) .27090(2) .02720(10) Uani d . 1 A . Cd
N2 .10586(17) .21213(15) .0873(2) .0296(4) Uani d . 1 A . N
O1 -.05711(18) .43643(14) .4318(2) .0408(4) Uani d D 1 . . O
H1 -.0966 .4950 .3964 .061 Uiso d R 1 A . H
O2 -.18230(17) .29080(18) .0987(2) .0507(5) Uani d D 1 . . O
H2 -.1895 .2449 .0339 .076 Uiso d R 1 A . H
O3 .03391(19) .12113(15) .3383(3) .0518(5) Uani d D 1 . . O
H3 .0943 .0667 .3330 .078 Uiso d R 1 A . H
O4 .16688(17) .24907(16) .4093(2) .0447(5) Uani d . 1 . . O
H4 .1799 .2873 .4847 .067 Uiso d R 1 A . H
O5 -.04377(17) .41711(14) .1195(2) .0395(4) Uani d . 1 . . O
H5 -.1120 .4637 .1081 .059 Uiso d R 1 A . H
N1 -.14402(18) .29567(15) .4284(2) .0370(5) Uani d D 1 . . N
C1A -.1232(11) .3535(6) .5727(7) .052(2) Uani d PDU .307(5) A 1 C
H1A1 -.0488 .3142 .6313 .062 Uiso calc PR .307(5) A 1 H
H1A2 -.1801 .3661 .6345 .062 Uiso calc PR .307(5) A 1 H
C2A -.1283(10) .4520(6) .5382(11) .047(3) Uani d PDU .307(5) A 1 C
H2A1 -.2063 .4962 .4965 .057 Uiso calc PR .307(5) A 1 H
H2A2 -.1041 .4837 .6324 .057 Uiso calc PR .307(5) A 1 H
C3A -.2617(5) .3342(11) .3411(9) .063(3) Uani d PDU .307(5) A 1 C
H3A1 -.2931 .4065 .3401 .076 Uiso calc PR .307(5) A 1 H
H3A2 -.3083 .3176 .3920 .076 Uiso calc PR .307(5) A 1 H
C4A -.2667(6) .2911(10) .1780(7) .068(3) Uani d PDU .307(5) A 1 C
H4A1 -.2571 .2228 .1787 .081 Uiso calc PR .307(5) A 1 H
H4A2 -.3419 .3291 .1202 .081 Uiso calc PR .307(5) A 1 H
C5A -.1048(7) .1969(6) .4934(17) .051(3) Uani d PDU .307(5) A 1 C
H5A1 -.1504 .1636 .4350 .061 Uiso calc PR .307(5) A 1 H
H5A2 -.1181 .2077 .5982 .061 Uiso calc PR .307(5) A 1 H
C6A .0181(8) .1298(6) .4927(7) .049(2) Uani d PDU .307(5) A 1 C
H6A1 .0659 .1583 .5593 .059 Uiso calc PR .307(5) A 1 H
H6A2 .0374 .0646 .5283 .059 Uiso calc PR .307(5) A 1 H
C1B -.1880(4) .3945(3) .5109(5) .0466(10) Uani d PDU .693(5) A 2 C
H1B1 -.2165 .3897 .5990 .056 Uiso calc PR .693(5) A 2 H
H1B2 -.2509 .4423 .4436 .056 Uiso calc PR .693(5) A 2 H
C2B -.0957(5) .4314(4) .5641(5) .0465(14) Uani d PDU .693(5) A 2 C
H2B1 -.1261 .4969 .6161 .056 Uiso calc PR .693(5) A 2 H
H2B2 -.0334 .3856 .6347 .056 Uiso calc PR .693(5) A 2 H
C3B -.2414(4) .2823(4) .3237(5) .0478(11) Uani d PDU .693(5) A 2 C
H3B1 -.3057 .3071 .3767 .057 Uiso calc PR .693(5) A 2 H
H3B2 -.2195 .2114 .2990 .057 Uiso calc PR .693(5) A 2 H
C4B -.2778(3) .3357(4) .1773(5) .0463(11) Uani d PDU .693(5) A 2 C
H4B1 -.3434 .3280 .1149 .056 Uiso calc PR .693(5) A 2 H
H4B2 -.2979 .4065 .1992 .056 Uiso calc PR .693(5) A 2 H
C5B -.0789(5) .2120(3) .5316(5) .0464(13) Uani d PDU .693(5) A 2 C
H5B1 -.1301 .2075 .5897 .056 Uiso calc PR .693(5) A 2 H
H5B2 -.0211 .2262 .6041 .056 Uiso calc PR .693(5) A 2 H
C6B -.0225(4) .1135(3) .4496(6) .0478(11) Uani d PDU .693(5) A 2 C
H6B1 .0322 .0651 .5233 .057 Uiso calc PR .693(5) A 2 H
H6B2 -.0794 .0896 .3999 .057 Uiso calc PR .693(5) A 2 H
C12 .1431(3) .0592(3) -.1009(4) .0545(8) Uani d D 1 . . C
H12A .1981 .0076 -.0321 .065 Uiso calc R 1 B 1 H
H12B .1001 .0297 -.1760 .065 Uiso calc R 1 B 1 H
O6A .2021(15) .0933(12) -.1778(17) .064(2) Uani d PDU .56(3) C 1 O
H6A .2475 .0422 -.2290 .096 Uiso d PR .56(3) C 1 H
O6B .1648(17) .1042(14) -.2136(17) .065(2) Uani d PDU .44(3) C 2 O
H6B .1936 .0573 -.2843 .097 Uiso d PR .44(3) C 2 H
C7 .2218(2) .1573(2) .1758(3) .0366(5) Uani d . 1 . . C
H7A .2771 .1387 .1090 .044 Uiso calc R 1 A . H
H7B .2270 .0962 .2100 .044 Uiso calc R 1 . . H
C8 .2516(2) .2183(2) .3149(3) .0416(6) Uani d . 1 A . C
H8A .3261 .1781 .3725 .050 Uiso calc R 1 . . H
H8B .2540 .2765 .2818 .050 Uiso calc R 1 . . H
C9 .1017(2) .2912(2) -.0018(3) .0376(5) Uani d . 1 . . C
H9A .1237 .2623 -.1003 .045 Uiso calc R 1 A . H
H9B .1560 .3167 .0531 .045 Uiso calc R 1 . . H
C10 -.0161(3) .3764(2) -.0275(3) .0406(6) Uani d . 1 A . C
H10A -.0170 .4272 -.0856 .049 Uiso calc R 1 . . H
H10B -.0710 .3522 -.0844 .049 Uiso calc R 1 . . H
C11 .0631(2) .1427(2) -.0107(3) .0394(6) Uani d . 1 A . C
H11A -.0035 .1824 -.0827 .047 Uiso calc R 1 . . H
H11B .0377 .1131 .0548 .047 Uiso calc R 1 . . H
S2 -.35369(6) .60541(5) -.03679(7) .03579(14) Uani d . 1 . . S
N4 -.2564(2) .56690(16) .1148(3) .0388(5) Uani d . 1 . . N
O10 -.1960(2) .62917(15) .3460(2) .0519(6) Uani d . 1 . . O
O11 -.3020(2) .59600(18) -.1672(2) .0526(6) Uani d . 1 . . O
O12 -.4318(2) .56060(18) -.0570(3) .0569(6) Uani d . 1 . . O
C20 -.2628(2) .64105(19) .2207(3) .0355(5) Uani d . 1 . . C
C21 -.3575(2) .73971(18) .1733(3) .0321(5) Uani d . 1 . . C
C22 -.3885(3) .8320(2) .2535(3) .0422(6) Uani d . 1 . . C
H22 -.3488 .8384 .3509 .051 Uiso calc R 1 . . H
C23 -.4800(3) .9141(2) .1849(4) .0499(7) Uani d . 1 . . C
H23 -.5025 .9764 .2371 .060 Uiso calc R 1 . . H
C24 -.5384(3) .9044(2) .0392(4) .0499(7) Uani d . 1 . . C
H24 -.5990 .9607 -.0052 .060 Uiso calc R 1 . . H
C25 -.5087(2) .8129(2) -.0417(3) .0441(6) Uani d . 1 . . C
H25 -.5483 .8063 -.1391 .053 Uiso calc R 1 . . H
C26 -.4171(2) .73126(19) .0295(3) .0337(5) Uani d . 1 . . C
S1 .32615(6) -.08103(5) -.51871(8) .03649(14) Uani d . 1 . . S
O7 .18760(19) -.14470(16) -.8900(3) .0540(6) Uani d . 1 . . O
O8 .3911(2) -.02466(19) -.5098(3) .0590(6) Uani d . 1 . . O
O9 .2768(2) -.06974(17) -.3842(2) .0521(6) Uani d . 1 . . O
N3 .2298(2) -.05921(17) -.6727(3) .0419(5) Uani d . 1 . . N
C13 .2481(2) -.14247(19) -.7642(3) .0356(5) Uani d . 1 . . C
C14 .3498(2) -.23353(19) -.6988(3) .0329(5) Uani d . 1 . . C
C15 .3886(3) -.3315(2) -.7561(3) .0452(7) Uani d . 1 . . C
H15 .3530 -.3489 -.8497 .054 Uiso calc R 1 . . H
C16 .4830(3) -.4039(2) -.6687(4) .0575(9) Uani d . 1 . . C
H16 .5112 -.4703 -.7054 .069 Uiso calc R 1 . . H
C17 .5356(3) -.3784(3) -.5283(4) .0552(9) Uani d . 1 . . C
H17 .5975 -.4280 -.4715 .066 Uiso calc R 1 . . H
C18 .4970(2) -.2802(2) -.4720(3) .0442(7) Uani d . 1 . . C
H18 .5322 -.2624 -.3784 .053 Uiso calc R 1 . . H
C19 .4041(2) -.20944(19) -.5600(3) .0331(5) Uani d . 1 . . C
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
Cd1 .02796(8) .02723(8) .02494(8) -.01058(6) .00641(6) -.00203(5)
N2 .0306(10) .0295(9) .0272(9) -.0123(8) .0071(8) -.0054(7)
O1 .0562(12) .0298(9) .0352(9) -.0172(9) .0116(9) -.0035(7)
O2 .0351(10) .0607(14) .0467(11) -.0200(10) .0015(9) -.0175(10)
O3 .0495(12) .0313(10) .0668(14) -.0036(9) .0213(11) .0081(10)
O4 .0349(10) .0490(11) .0374(10) -.0143(9) -.0011(8) -.0128(8)
O5 .0436(11) .0313(9) .0313(9) -.0028(8) .0111(8) .0022(7)
N1 .0376(11) .0343(11) .0400(11) -.0126(9) .0156(9) -.0002(9)
C1A .067(5) .050(4) .035(4) -.020(4) .015(4) .001(3)
C2A .061(5) .049(4) .025(4) -.020(4) .009(4) -.005(3)
C3A .035(4) .069(5) .064(4) .002(4) .014(4) .008(5)
C4A .029(4) .064(5) .082(5) -.006(4) .007(4) -.030(5)
C5A .051(4) .056(5) .047(5) -.020(4) .009(4) .015(4)
C6A .058(4) .038(4) .053(5) -.017(3) .011(4) .012(4)
C1B .052(2) .041(2) .045(2) -.0114(18) .0269(19) -.0029(17)
C2B .066(3) .044(2) .0250(19) -.021(2) .008(2) -.0050(17)
C3B .030(2) .042(2) .071(3) -.0108(18) .0112(19) .012(2)
C4B .0275(19) .046(3) .056(2) -.0095(18) .0069(17) -.0064(19)
C5B .052(3) .049(2) .037(2) -.0154(19) .012(2) .0144(18)
C6B .051(3) .0333(19) .064(3) -.0185(17) .010(2) .0153(18)
C12 .066(2) .0463(17) .0530(18) -.0263(16) .0243(16) -.0228(14)
O6A .071(7) .067(3) .063(5) -.034(5) .042(4) -.033(3)
O6B .072(7) .068(3) .063(5) -.034(5) .042(4) -.034(3)
C7 .0278(11) .0357(12) .0402(13) -.0093(10) .0067(10) -.0036(10)
C8 .0342(13) .0493(16) .0412(14) -.0210(12) .0012(11) -.0008(12)
C9 .0428(14) .0402(14) .0327(12) -.0174(12) .0160(11) -.0031(10)
C10 .0497(16) .0385(13) .0263(11) -.0119(12) .0073(11) .0022(10)
C11 .0400(14) .0417(14) .0358(13) -.0197(12) .0088(11) -.0113(11)
S2 .0356(3) .0335(3) .0322(3) -.0135(3) .0004(2) -.0046(2)
N4 .0386(12) .0279(10) .0351(11) -.0064(9) -.0018(9) -.0045(8)
O10 .0549(13) .0358(10) .0389(10) -.0078(9) -.0147(9) -.0028(8)
O11 .0587(14) .0578(14) .0346(10) -.0199(11) .0125(10) -.0084(9)
O12 .0558(14) .0520(13) .0654(15) -.0337(11) -.0008(12) -.0087(11)
C20 .0389(13) .0282(11) .0319(12) -.0108(10) .0004(10) -.0004(9)
C21 .0332(12) .0264(10) .0305(11) -.0087(9) .0031(9) .0001(9)
C22 .0485(16) .0309(12) .0363(13) -.0108(11) .0045(12) -.0062(10)
C23 .0561(19) .0298(13) .0508(17) -.0079(13) .0098(14) -.0034(12)
C24 .0416(16) .0368(14) .0548(18) -.0030(12) .0044(13) .0054(13)
C25 .0373(14) .0409(14) .0403(14) -.0078(12) -.0021(11) .0040(12)
C26 .0311(12) .0306(11) .0342(12) -.0103(10) .0022(9) .0004(9)
S1 .0423(3) .0332(3) .0365(3) -.0194(3) .0124(3) -.0107(2)
O7 .0513(13) .0421(11) .0491(12) -.0142(10) -.0139(10) -.0022(9)
O8 .0770(17) .0593(14) .0603(14) -.0504(14) .0167(13) -.0176(11)
O9 .0628(14) .0478(12) .0454(12) -.0199(11) .0277(11) -.0145(9)
N3 .0421(13) .0268(10) .0479(13) -.0104(9) .0037(10) -.0043(9)
C13 .0351(13) .0301(11) .0379(13) -.0133(10) .0031(10) -.0023(10)
C14 .0312(12) .0293(11) .0329(11) -.0103(9) .0049(9) -.0047(9)
C15 .0465(16) .0351(13) .0381(14) -.0096(12) .0024(12) -.0122(11)
C16 .060(2) .0326(14) .0543(18) -.0019(14) .0061(16) -.0091(13)
C17 .0403(16) .0474(17) .0489(17) .0051(13) .0027(13) .0026(14)
C18 .0325(13) .0528(17) .0370(14) -.0128(12) .0039(11) -.0077(12)
C19 .0300(11) .0348(12) .0330(12) -.0136(10) .0081(9) -.0064(9)
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
Cd1 O4 . 2.3274(19) yes
Cd1 O5 . 2.3464(19) yes
Cd1 O1 . 2.3676(19) yes
Cd1 N2 . 2.375(2) yes
Cd1 O2 . 2.3862(19) yes
Cd1 N1 . 2.392(2) yes
Cd1 O3 . 2.415(2) yes
N2 C7 . 1.482(3) ?
N2 C11 . 1.486(3) ?
N2 C9 . 1.487(3) ?
O1 C2B . 1.411(4) ?
O1 C2A . 1.411(6) ?
O1 H1 . .8586 ?
O2 C4B . 1.435(4) ?
O2 C4A . 1.449(6) ?
O2 H2 . .8576 ?
O3 C6B . 1.414(5) ?
O3 C6A . 1.421(6) ?
O3 H3 . .8570 ?
O4 C8 . 1.429(4) ?
O4 H4 . .8596 ?
O5 C10 . 1.422(3) ?
O5 H5 . .8586 ?
N1 C5B . 1.473(3) ?
N1 C3A . 1.476(4) ?
N1 C1B . 1.477(3) ?
N1 C5A . 1.484(4) ?
N1 C1A . 1.492(4) ?
N1 C3B . 1.495(3) ?
C1A C2A . 1.511(7) ?
C1A H1A1 . .9700 ?
C1A H1A2 . .9700 ?
C2A H2A1 . .9700 ?
C2A H2A2 . .9700 ?
C3A C4A . 1.509(7) ?
C3A H3A1 . .9700 ?
C3A H3A2 . .9700 ?
C4A H4A1 . .9700 ?
C4A H4A2 . .9700 ?
C5A C6A . 1.491(7) ?
C5A H5A1 . .9700 ?
C5A H5A2 . .9700 ?
C6A H6A1 . .9700 ?
C6A H6A2 . .9700 ?
C1B C2B . 1.516(6) ?
C1B H1B1 . .9700 ?
C1B H1B2 . .9700 ?
C2B H2B1 . .9700 ?
C2B H2B2 . .9700 ?
C3B C4B . 1.501(6) ?
C3B H3B1 . .9700 ?
C3B H3B2 . .9700 ?
C4B H4B1 . .9700 ?
C4B H4B2 . .9700 ?
C5B C6B . 1.492(6) ?
C5B H5B1 . .9700 ?
C5B H5B2 . .9700 ?
C6B H6B1 . .9700 ?
C6B H6B2 . .9700 ?
C12 O6A . 1.426(5) ?
C12 O6B . 1.427(6) ?
C12 C11 . 1.502(4) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
O6A H6A . .8780 ?
O6A H6B . 1.0354 ?
O6B H6A . 1.1021 ?
O6B H6B . .8844 ?
C7 C8 . 1.522(4) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C9 C10 . 1.510(4) ?
C9 H9A . .9700 ?
C9 H9B . .9700 ?
C10 H10A . .9700 ?
C10 H10B . .9700 ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
S2 O12 . 1.433(2) ?
S2 O11 . 1.439(2) ?
S2 N4 . 1.621(2) ?
S2 C26 . 1.759(3) ?
N4 C20 . 1.337(3) ?
O10 C20 . 1.246(3) ?
C20 C21 . 1.493(3) ?
C21 C26 . 1.375(3) ?
C21 C22 . 1.389(3) ?
C22 C23 . 1.385(4) ?
C22 H22 . .9300 ?
C23 C24 . 1.387(4) ?
C23 H23 . .9300 ?
C24 C25 . 1.383(4) ?
C24 H24 . .9300 ?
C25 C26 . 1.391(4) ?
C25 H25 . .9300 ?
S1 O8 . 1.432(2) ?
S1 O9 . 1.447(2) ?
S1 N3 . 1.619(3) ?
S1 C19 . 1.758(3) ?
O7 C13 . 1.236(3) ?
N3 C13 . 1.344(3) ?
C13 C14 . 1.505(4) ?
C14 C19 . 1.379(3) ?
C14 C15 . 1.380(4) ?
C15 C16 . 1.399(4) ?
C15 H15 . .9300 ?
C16 C17 . 1.387(5) ?
C16 H16 . .9300 ?
C17 C18 . 1.379(5) ?
C17 H17 . .9300 ?
C18 C19 . 1.382(4) ?
C18 H18 . .9300 ?