#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200701.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_2200701 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m600 _journal_page_last m602 _publ_section_title ; Bis(triethanolamine-N,O,O')zinc(II) disaccharinate ; loop_ _publ_author_name 'Topcu, Yildiray' 'Yilmaz, Veysel T.' 'Th\"one, Carsten' _chemical_formula_moiety 'C12 H30 Zn N2 O6, 2(C7 H4 N O3 S)' _chemical_formula_sum 'C26 H38 N4 O12 S2 Zn' _chemical_formula_weight 728.09 _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 7.9428(12) _cell_length_b 8.6647(14) _cell_length_c 12.1383(18) _cell_angle_alpha 75.190(6) _cell_angle_beta 87.432(6) _cell_angle_gamma 65.639(6) _cell_volume 734.0(2) _cell_formula_units_Z 1 _cell_measurement_temperature 133(2) _exptl_crystal_density_diffrn 1.647 _diffrn_ambient_temperature 133(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 C11 .2242(2) .1697(2) -.00318(14) .0189(3) Uani d . 1 . . C H11 .3346 .1207 -.0399 .023 Uiso calc R 1 . . H C12 .0551(2) .1831(3) -.04192(14) .0217(4) Uani d . 1 . . C H12 .0501 .1401 -.1057 .026 Uiso calc R 1 . . H C13 -.1062(2) .2582(3) .01082(15) .0213(4) Uani d . 1 . . C H13 -.2203 .2684 -.0186 .026 Uiso calc R 1 . . H C14 -.1036(2) .3187(2) .10590(14) .0173(3) Uani d . 1 . . C H14 -.2140 .3698 .1421 .021 Uiso calc R 1 . . H C15 .0649(2) .3021(2) .14640(13) .0139(3) Uani d . 1 . . C C16 .2237(2) .2310(2) .09098(13) .0137(3) Uani d . 1 . . C C21 .1071(2) .3476(2) .24946(13) .0139(3) Uani d . 1 . . C O21 -.01147(16) .41248(18) .31378(10) .0199(3) Uani d . 1 . . O S1 .40662(5) .23439(5) .16532(3) .01365(10) Uani d . 1 . . S O1 .47539(17) .35483(19) .09762(12) .0233(3) Uani d . 1 . . O O2 .54611(16) .05756(17) .21001(11) .0199(3) Uani d . 1 . . O N1 .28864(18) .3083(2) .26674(12) .0160(3) Uani d . 1 . . N Zn .5000 .5000 .5000 .01210(9) Uani d S 1 . . Zn N2 .28036(17) .71296(18) .39446(11) .0125(2) Uani d . 1 . . N C31 .3139(2) .6954(2) .27609(13) .0159(3) Uani d . 1 . . C H31A .2324 .8062 .2215 .019 Uiso calc R 1 . . H H31B .2821 .6007 .2657 .019 Uiso calc R 1 . . H C32 .5136(2) .6540(2) .25049(14) .0177(3) Uani d . 1 . . C H32A .5372 .6256 .1757 .021 Uiso calc R 1 . . H H32B .5410 .7565 .2475 .021 Uiso calc R 1 . . H O32 .62860(16) .50652(17) .33969(10) .0174(2) Uani d D 1 . . O H32 .738(3) .472(3) .325(2) .031(6) Uiso d D 1 . . H C33 .1048(2) .6987(2) .43343(14) .0170(3) Uani d . 1 . . C H33A .0694 .7484 .5002 .020 Uiso calc R 1 . . H H33B .1309 .5726 .4601 .020 Uiso calc R 1 . . H C34 -.0598(2) .7869(2) .34719(15) .0196(3) Uani d . 1 . . C H34A -.0368 .7234 .2870 .023 Uiso calc R 1 . . H H34B -.1710 .7821 .3853 .023 Uiso calc R 1 . . H O34 -.09204(17) .96382(18) .29680(12) .0218(3) Uani d D 1 . . O H34 -.192(3) 1.016(4) .262(2) .044(8) Uiso d D 1 . . H C35 .2832(2) .8797(2) .40519(14) .0164(3) Uani d . 1 . . C H35A .1551 .9718 .3959 .020 Uiso calc R 1 . . H H35B .3544 .9195 .3442 .020 Uiso calc R 1 . . H C36 .3705(2) .8524(2) .52025(14) .0179(3) Uani d . 1 . . C H36A .3800 .9608 .5255 .021 Uiso calc R 1 . . H H36B .2949 .8217 .5818 .021 Uiso calc R 1 . . H O36 .55215(15) .71114(17) .53114(10) .0160(2) Uani d D 1 . . O H36 .601(3) .714(4) .5844(19) .033(7) Uiso d D 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 C11 .0181(7) .0249(9) .0122(7) -.0068(6) .0018(6) -.0060(6) C12 .0241(8) .0303(10) .0114(7) -.0103(7) -.0013(6) -.0079(7) C13 .0183(7) .0294(10) .0167(8) -.0100(7) -.0027(6) -.0061(7) C14 .0138(7) .0234(9) .0148(7) -.0076(6) .0002(5) -.0053(6) C15 .0141(7) .0178(8) .0086(6) -.0064(6) -.0004(5) -.0018(6) C16 .0121(6) .0175(8) .0097(6) -.0056(6) -.0008(5) -.0011(6) C21 .0154(7) .0168(7) .0105(6) -.0077(6) .0006(5) -.0035(6) O21 .0171(5) .0295(7) .0155(6) -.0094(5) .0040(4) -.0105(5) S1 .01049(17) .0175(2) .01146(18) -.00541(14) .00005(13) -.00193(15) O1 .0179(6) .0271(7) .0245(6) -.0130(5) .0040(5) -.0002(5) O2 .0147(5) .0191(6) .0193(6) -.0022(5) -.0033(4) -.0018(5) N1 .0133(6) .0227(7) .0134(6) -.0073(5) -.0003(5) -.0068(6) Zn .01152(14) .01488(15) .00689(13) -.00357(10) -.00090(9) -.00087(10) N2 .0114(5) .0159(6) .0094(6) -.0052(5) .0001(4) -.0026(5) C31 .0157(7) .0206(8) .0084(6) -.0055(6) -.0006(5) -.0019(6) C32 .0177(7) .0203(8) .0105(7) -.0054(6) .0025(5) -.0007(6) O32 .0130(5) .0226(6) .0103(5) -.0044(5) .0010(4) .0011(5) C33 .0127(7) .0214(8) .0132(7) -.0069(6) .0006(5) .0013(6) C34 .0148(7) .0219(9) .0190(8) -.0070(6) -.0019(6) -.0009(7) O34 .0150(6) .0206(7) .0221(6) -.0027(5) -.0057(5) .0003(5) C35 .0182(7) .0152(8) .0142(7) -.0059(6) -.0016(6) -.0023(6) C36 .0180(7) .0189(8) .0160(7) -.0054(6) -.0004(6) -.0070(6) O36 .0145(5) .0213(6) .0115(5) -.0063(5) -.0025(4) -.0043(5) 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 C11 C16 . 1.377(2) yes C11 C12 . 1.392(2) yes C12 C13 . 1.388(2) yes C13 C14 . 1.388(2) yes C14 C15 . 1.385(2) yes C15 C16 . 1.385(2) yes C15 C21 . 1.494(2) yes C16 S1 . 1.7585(16) yes C21 O21 . 1.2385(18) yes C21 N1 . 1.351(2) yes S1 O1 . 1.4332(13) yes S1 O2 . 1.4484(13) yes S1 N1 . 1.6151(14) yes Zn N2 2_666 2.1037(14) ? Zn N2 . 2.1037(14) yes Zn O32 . 2.1555(11) yes Zn O32 2_666 2.1555(11) ? Zn O36 2_666 2.1573(13) ? Zn O36 . 2.1573(13) yes N2 C31 . 1.4841(19) yes N2 C35 . 1.492(2) yes N2 C33 . 1.4953(19) yes C31 C32 . 1.512(2) yes C32 O32 . 1.434(2) yes C33 C34 . 1.510(2) yes C34 O34 . 1.414(2) yes C35 C36 . 1.507(2) yes C36 O36 . 1.440(2) yes C11 H11 . .9500 ? C12 H12 . .9500 ? C13 H13 . .9500 ? C14 H14 . .9500 ? C31 H31A . .9900 ? C31 H31B . .9900 ? C32 H32A . .9900 ? C32 H32B . .9900 ? O32 H32 . .823(18) ? C33 H33A . .9900 ? C33 H33B . .9900 ? C34 H34A . .9900 ? C34 H34B . .9900 ? O34 H34 . .807(19) ? C35 H35A . .9900 ? C35 H35B . .9900 ? C36 H36A . .9900 ? C36 H36B . .9900 ? O36 H36 . .780(19) ? _cod_database_code 2200701