#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012359.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_2012359 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1381 _journal_page_last 1384 _publ_section_title ; Bis(triethanolamine)cadmium(II) and mercury(II) saccharinates: seven-coordinate complexes containing both tri- and tetradentate triethanolamine ligands ; loop_ _publ_author_name 'Andac, Omer' 'Topcu, Yildiray' 'Yilmaz, Veysel T.' 'Guven, Kutalmis' _chemical_formula_moiety 'C12 H30 Hg N2 O6 2+ , 2C7 H4 N O3 S -' _chemical_formula_sum 'C26 H38 Hg N4 O12 S2' _chemical_formula_iupac '[Hg (C6 H15 N O3)2] 2C7 H4 N O3 S' _chemical_formula_weight 863.31 _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 12.588(2) _cell_length_b 15.934(3) _cell_length_c 7.9944(14) _cell_angle_alpha 91.791(14) _cell_angle_beta 91.343(14) _cell_angle_gamma 72.965(13) _cell_volume 1532.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.871 _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 Hg1 -.01084(2) .25302(2) .81924(3) .03477(9) Uani d . 1 . . Hg O1 -.0417(7) .2680(4) 1.1382(8) .087(3) Uani d . 1 . . O H1 -.0566 .2312 1.1994 .131 Uiso d R 1 . . H O2 .0262(5) .3673(3) .5962(7) .0478(13) Uani d . 1 . . O H2 .0927 .3614 .5653 .072 Uiso d R 1 . . H O3 -.1908(5) .2491(4) .6521(7) .0537(15) Uani d . 1 . . O H3 -.1989 .2336 .5506 .081 Uiso d R 1 . . H O4 -.0351(5) .1171(4) .9305(7) .0503(14) Uani d . 1 . . O H4 -.1004 .1193 .9615 .075 Uiso d R 1 . . H O5 .1759(5) .2629(4) .9123(7) .0552(15) Uani d . 1 . . O H5 .1792 .2693 1.0194 .083 Uiso d R 1 . . H O6 .2015(6) .0232(4) .3932(7) .0565(15) Uani d . 1 . . O H6 .2457 .0008 .3128 .085 Uiso d R 1 . . H N1 -.1369(5) .3825(4) .8683(7) .0319(12) Uani d . 1 . . N N2 .1078(5) .1446(4) .6735(6) .0306(12) Uani d . 1 . . N C1 -.1211(10) .4127(6) 1.0440(11) .066(3) Uani d . 1 . . C H1A -.0547 .4319 1.0474 .079 Uiso calc R 1 . . H H1B -.1833 .4638 1.0694 .079 Uiso calc R 1 . . H C2 -.1113(9) .3506(6) 1.1770(10) .058(2) Uani d . 1 . . C H2A -.0835 .3730 1.2777 .069 Uiso calc R 1 . . H H2B -.1845 .3458 1.2006 .069 Uiso calc R 1 . . H C3 -.1209(8) .4505(6) .7580(14) .067(3) Uani d . 1 . . C H3A -.1683 .4526 .6599 .080 Uiso calc R 1 . . H H3B -.1474 .5068 .8167 .080 Uiso calc R 1 . . H C4 -.0090(8) .4415(5) .7009(11) .055(2) Uani d . 1 . . C H4A -.0083 .4933 .6408 .066 Uiso calc R 1 . . H H4B .0413 .4361 .7964 .066 Uiso calc R 1 . . H C5 -.2481(8) .3705(7) .8487(13) .066(3) Uani d . 1 . . C H5A -.3027 .4276 .8611 .079 Uiso calc R 1 . . H H5B -.2586 .3350 .9398 .079 Uiso calc R 1 . . H C6 -.2722(8) .3290(7) .6886(12) .067(3) Uani d . 1 . . C H6A -.3440 .3184 .6954 .081 Uiso calc R 1 . . H H6B -.2761 .3690 .5982 .081 Uiso calc R 1 . . H C7 .1098(7) .0582(5) .7416(10) .0416(17) Uani d . 1 . . C H7A .1607 .0457 .8368 .050 Uiso calc R 1 . . H H7B .1375 .0127 .6568 .050 Uiso calc R 1 . . H C8 -.0038(7) .0556(5) .7958(11) .0496(19) Uani d . 1 . . C H8A -.0571 .0712 .7040 .060 Uiso calc R 1 . . H H8B -.0005 -.0028 .8314 .060 Uiso calc R 1 . . H C9 .2205(6) .1581(5) .6886(9) .0411(16) Uani d . 1 . . C H9A .2753 .1049 .6501 .049 Uiso calc R 1 . . H H9B .2230 .2049 .6155 .049 Uiso calc R 1 . . H C10 .2513(7) .1805(6) .8620(10) .0497(19) Uani d . 1 . . C H10A .2471 .1353 .9379 .060 Uiso calc R 1 . . H H10B .3269 .1843 .8649 .060 Uiso calc R 1 . . H C11 .0661(6) .1541(5) .4933(8) .0371(15) Uani d . 1 . . C H11A .0040 .1298 .4826 .045 Uiso calc R 1 . . H H11B .0377 .2162 .4711 .045 Uiso calc R 1 . . H C12 .1472(8) .1124(6) .3612(10) .051(2) Uani d . 1 . . C H12A .1087 .1165 .2538 .061 Uiso calc R 1 . . H H12B .2021 .1439 .3548 .061 Uiso calc R 1 . . H S1 .34415(17) -.11775(13) .0159(2) .0425(4) Uani d . 1 . . S N3 .2483(6) -.1548(5) -.0652(8) .0458(15) Uani d . 1 . . N O7 .1969(5) -.1979(4) -.3206(7) .0576(16) Uani d . 1 . . O O8 .2977(5) -.0293(4) .0785(7) .0583(16) Uani d . 1 . . O O9 .4123(6) -.1776(4) .1336(7) .0664(19) Uani d . 1 . . O C13 .2613(6) -.1702(5) -.2315(9) .0399(16) Uani d . 1 . . C C14 .3608(6) -.1490(5) -.2961(8) .0344(14) Uani d . 1 . . C C15 .3982(7) -.1556(6) -.4592(9) .0472(19) Uani d . 1 . . C H15 .3618 -.1771 -.5454 .057 Uiso calc R 1 . . H C16 .4906(8) -.1295(7) -.4895(10) .059(2) Uani d . 1 . . C H16 .5187 -.1354 -.5972 .070 Uiso calc R 1 . . H C17 .5434(8) -.0939(7) -.3604(12) .059(2) Uani d . 1 . . C H17 .6036 -.0740 -.3846 .071 Uiso calc R 1 . . H C18 .5067(7) -.0884(6) -.1982(10) .0491(19) Uani d . 1 . . C H18 .5426 -.0671 -.1111 .059 Uiso calc R 1 . . H C19 .4138(6) -.1161(5) -.1702(8) .0342(14) Uani d . 1 . . C S2 .33536(17) .39041(13) .5671(2) .0412(4) Uani d . 1 . . S N4 .2387(6) .3528(4) .4873(8) .0444(15) Uani d . 1 . . N O10 .1888(5) .3063(5) .2332(7) .0597(16) Uani d . 1 . . O O11 .2893(5) .4805(4) .6231(7) .0561(15) Uani d . 1 . . O O12 .4004(6) .3331(5) .6901(7) .072(2) Uani d . 1 . . O C20 .2530(7) .3350(5) .3209(9) .0417(17) Uani d . 1 . . C C21 .3544(6) .3536(5) .2551(9) .0350(15) Uani d . 1 . . C C22 .3912(7) .3475(6) .0933(9) .048(2) Uani d . 1 . . C H22 .3545 .3260 .0075 .058 Uiso calc R 1 . . H C23 .4826(8) .3736(6) .0607(10) .056(2) Uani d . 1 . . C H23 .5079 .3701 -.0484 .067 Uiso calc R 1 . . H C24 .5383(7) .4055(6) .1890(11) .056(2) Uani d . 1 . . C H24 .6004 .4229 .1645 .067 Uiso calc R 1 . . H C25 .5028(6) .4113(5) .3503(10) .0462(18) Uani d . 1 . . C H25 .5404 .4316 .4366 .055 Uiso calc R 1 . . H C26 .4098(6) .3862(5) .3808(8) .0357(15) 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 Hg1 .03639(15) .03228(14) .03249(13) -.00562(10) -.00007(9) -.00323(9) O1 .142(7) .053(4) .042(3) .011(4) -.001(4) .008(3) O2 .053(3) .042(3) .049(3) -.014(3) .014(3) -.007(2) O3 .050(3) .065(4) .042(3) -.013(3) -.015(3) -.013(3) O4 .046(3) .057(3) .048(3) -.015(3) .014(3) .006(3) O5 .052(4) .063(4) .045(3) -.011(3) -.012(3) -.013(3) O6 .071(4) .052(3) .038(3) -.005(3) .013(3) -.009(2) N1 .031(3) .036(3) .026(3) -.003(2) .003(2) .002(2) N2 .036(3) .035(3) .020(2) -.008(2) .005(2) -.006(2) C1 .094(8) .055(5) .041(5) -.011(5) .000(5) -.003(4) C2 .087(7) .048(5) .038(4) -.020(5) .005(4) -.004(4) C3 .076(7) .039(4) .083(7) -.009(4) .027(5) .016(4) C4 .069(6) .044(4) .055(5) -.022(4) .015(4) -.004(4) C5 .046(5) .070(6) .073(6) -.004(4) .005(5) -.003(5) C6 .043(5) .091(7) .058(6) -.007(5) -.010(4) -.013(5) C7 .052(5) .029(3) .040(4) -.007(3) .002(3) -.001(3) C8 .060(5) .046(4) .050(5) -.025(4) .002(4) .007(4) C9 .042(4) .048(4) .037(4) -.020(3) .005(3) -.006(3) C10 .043(4) .059(5) .049(4) -.019(4) -.010(4) -.010(4) C11 .045(4) .043(4) .021(3) -.011(3) -.003(3) -.008(3) C12 .063(6) .051(5) .038(4) -.017(4) -.008(4) -.001(3) S1 .0534(12) .0487(10) .0217(8) -.0094(9) .0025(7) -.0041(7) N3 .048(4) .060(4) .032(3) -.019(3) .009(3) -.001(3) O7 .055(4) .083(4) .047(3) -.039(3) -.001(3) -.001(3) O8 .079(4) .053(3) .037(3) -.011(3) .012(3) -.018(3) O9 .086(5) .073(4) .026(3) -.001(4) -.011(3) .006(3) C13 .041(4) .046(4) .038(4) -.021(3) .003(3) -.001(3) C14 .034(4) .038(4) .030(3) -.008(3) .001(3) .000(3) C15 .060(5) .060(5) .027(3) -.026(4) .005(3) -.006(3) C16 .062(6) .083(7) .036(4) -.029(5) .025(4) -.007(4) C17 .046(5) .081(7) .058(5) -.029(5) .011(4) -.003(5) C18 .046(5) .059(5) .046(4) -.022(4) -.005(4) -.008(4) C19 .033(4) .037(4) .031(3) -.007(3) .001(3) -.005(3) S2 .0483(11) .0522(11) .0222(7) -.0142(9) -.0025(7) -.0036(7) N4 .052(4) .054(4) .033(3) -.025(3) .005(3) -.003(3) O10 .068(4) .086(5) .042(3) -.050(4) .001(3) -.013(3) O11 .064(4) .063(4) .040(3) -.019(3) .007(3) -.023(3) O12 .083(5) .096(5) .027(3) -.010(4) -.015(3) .013(3) C20 .049(5) .051(4) .031(3) -.024(4) .005(3) -.003(3) C21 .040(4) .034(3) .033(3) -.013(3) .003(3) -.004(3) C22 .059(5) .065(5) .028(3) -.030(4) .006(3) -.013(3) C23 .068(6) .072(6) .036(4) -.033(5) .020(4) -.009(4) C24 .045(5) .067(6) .060(5) -.025(4) .018(4) -.012(4) C25 .038(4) .058(5) .045(4) -.019(4) -.001(3) -.012(4) C26 .035(4) .041(4) .029(3) -.008(3) -.001(3) -.003(3) 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 Hg1 N1 . 2.234(5) yes Hg1 N2 . 2.239(5) yes Hg1 O1 . 2.581(7) yes Hg1 O2 . 2.730(5) yes Hg1 O3 . 2.618(5) yes Hg1 O4 . 2.468(5) yes Hg1 O5 . 2.497(6) yes O1 C2 . 1.380(11) ? O1 H1 . .8407 ? O2 C4 . 1.393(9) ? O2 H2 . .8563 ? O3 C6 . 1.408(11) ? O3 H3 . .8535 ? O4 C8 . 1.416(10) ? O4 H4 . .8547 ? O5 C10 . 1.429(10) ? O5 H5 . .8608 ? O6 C12 . 1.413(10) ? O6 H6 . .8580 ? N1 C5 . 1.472(11) ? N1 C3 . 1.479(10) ? N1 C1 . 1.498(10) ? N2 C7 . 1.490(9) ? N2 C9 . 1.497(9) ? N2 C11 . 1.519(8) ? C1 C2 . 1.454(12) ? C1 H1A . .9700 ? C1 H1B . .9700 ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 C4 . 1.457(12) ? C3 H3A . .9700 ? C3 H3B . .9700 ? C4 H4A . .9700 ? C4 H4B . .9700 ? C5 C6 . 1.488(13) ? C5 H5A . .9700 ? C5 H5B . .9700 ? C6 H6A . .9700 ? C6 H6B . .9700 ? C7 C8 . 1.516(11) ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 H8A . .9700 ? C8 H8B . .9700 ? C9 C10 . 1.492(10) ? C9 H9A . .9700 ? C9 H9B . .9700 ? C10 H10A . .9700 ? C10 H10B . .9700 ? C11 C12 . 1.486(11) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 H12A . .9700 ? C12 H12B . .9700 ? S1 O8 . 1.437(6) ? S1 O9 . 1.439(6) ? S1 N3 . 1.607(7) ? S1 C19 . 1.749(7) ? N3 C13 . 1.350(9) ? O7 C13 . 1.233(9) ? C13 C14 . 1.496(10) ? C14 C19 . 1.369(10) ? C14 C15 . 1.387(10) ? C15 C16 . 1.375(12) ? C15 H15 . .9300 ? C16 C17 . 1.407(13) ? C16 H16 . .9300 ? C17 C18 . 1.378(12) ? C17 H17 . .9300 ? C18 C19 . 1.390(11) ? C18 H18 . .9300 ? S2 O12 . 1.432(6) ? S2 O11 . 1.443(6) ? S2 N4 . 1.617(7) ? S2 C26 . 1.767(7) ? N4 C20 . 1.356(9) ? O10 C20 . 1.234(9) ? C20 C21 . 1.502(10) ? C21 C22 . 1.376(10) ? C21 C26 . 1.383(10) ? C22 C23 . 1.365(12) ? C22 H22 . .9300 ? C23 C24 . 1.395(12) ? C23 H23 . .9300 ? C24 C25 . 1.367(12) ? C24 H24 . .9300 ? C25 C26 . 1.373(10) ? C25 H25 . .9300 ? _cod_database_code 2012359