data_2012405 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m14 _journal_page_last m16 _publ_section_title ; trans-Bis(diethanolamine-N,O)bis(saccharinato-N)cadmium(II) ; loop_ _publ_author_name 'Andac, Omer' 'Topcu, Yildiray' 'Yilmaz, Veysel T.' 'Harrison, William T. A.' _chemical_formula_moiety 'C22 H30 Cd N4 O10 S2' _chemical_formula_sum 'C22 H30 Cd N4 O10 S2' _chemical_formula_iupac '[Cd (C7 H4 N O3 S)2 (C4 H11 N O2)2]' _chemical_formula_weight 687.02 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.8444(3) _cell_length_b 8.4654(3) _cell_length_c 20.4378(8) _cell_angle_alpha 90 _cell_angle_beta 94.1880(10) _cell_angle_gamma 90 _cell_volume 1353.57(9) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.686 _diffrn_ambient_temperature 298(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 Cd1 .0000 .5000 .5000 .03099(6) Uani d S 1 . . Cd S1 .07767(5) .73297(5) .646860(18) .03080(9) Uani d . 1 . . S N1 .03475(18) .26011(17) .55773(7) .0342(3) Uani d D 1 . . N H1N -.013(2) .1861(19) .5324(8) .041 Uiso d D 1 . . H N2 .15601(16) .62705(17) .58990(6) .0321(3) Uani d . 1 . . N O1 -.23214(16) .49010(15) .56790(7) .0406(3) Uani d D 1 . . O H1O -.3284(16) .509(3) .5541(12) .049 Uiso d D 1 . . H O2 .2219(2) .01848(17) .48977(9) .0549(4) Uani d D 1 . . O H2O .170(3) .054(3) .4574(9) .066 Uiso d D 1 . . H O3 .41817(16) .56976(19) .55431(7) .0477(3) Uani d . 1 . . O O4 .01425(18) .63702(18) .69724(7) .0532(4) Uani d . 1 . . O O5 -.04006(15) .84862(17) .61873(7) .0480(3) Uani d . 1 . . O C1 -.0693(2) .2762(2) .61508(9) .0435(4) Uani d . 1 . . C H1A -.0136 .3493 .6463 .052 Uiso calc R 1 . . H H1B -.0772 .1745 .6365 .052 Uiso calc R 1 . . H C2 -.2457(2) .3351(2) .59482(10) .0462(4) Uani d . 1 . . C H2A -.3009 .2648 .5623 .055 Uiso calc R 1 . . H H2B -.3140 .3382 .6325 .055 Uiso calc R 1 . . H C3 .2080(2) .2039(2) .57927(10) .0443(4) Uani d . 1 . . C H3A .1989 .1189 .6107 .053 Uiso calc R 1 . . H H3B .2711 .2895 .6014 .053 Uiso calc R 1 . . H C4 .3059(2) .1460(2) .52353(11) .0486(5) Uani d . 1 . . C H4A .3198 .2320 .4931 .058 Uiso calc R 1 . . H H4B .4188 .1122 .5405 .058 Uiso calc R 1 . . H C5 .32855(19) .6444(2) .59042(7) .0304(3) Uani d . 1 . . C C6 .39780(18) .76307(19) .63938(7) .0282(3) Uani d . 1 . . C C7 .5659(2) .8104(2) .65214(9) .0407(4) Uani d . 1 . . C H7 .6528 .7686 .6288 .049 Uiso calc R 1 . . H C8 .5999(3) .9215(3) .70064(11) .0574(6) Uani d . 1 . . C H8 .7117 .9558 .7100 .069 Uiso calc R 1 . . H C9 .4720(3) .9826(3) .73540(12) .0624(6) Uani d . 1 . . C H9 .4993 1.0579 .7676 .075 Uiso calc R 1 . . H C10 .3020(2) .9350(3) .72385(9) .0457(4) Uani d . 1 . . C H10 .2153 .9757 .7476 .055 Uiso calc R 1 . . H C11 .27071(19) .82439(19) .67529(7) .0285(3) 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 .03396(9) .02423(9) .03435(8) -.00209(6) -.00034(6) -.00108(6) S1 .02309(16) .0330(2) .03682(18) -.00274(14) .00598(13) -.00514(16) N1 .0381(7) .0239(7) .0401(7) -.0014(6) -.0005(6) -.0010(5) N2 .0257(6) .0343(7) .0362(6) -.0032(5) .0028(5) -.0101(5) O1 .0290(6) .0366(7) .0561(7) -.0012(5) .0014(5) -.0036(6) O2 .0619(10) .0340(8) .0680(10) -.0001(6) -.0007(8) -.0052(7) O3 .0316(6) .0602(9) .0519(7) .0018(6) .0077(5) -.0243(7) O4 .0550(8) .0554(9) .0520(7) -.0175(7) .0227(6) -.0005(7) O5 .0285(6) .0489(8) .0655(8) .0089(5) -.0033(6) -.0083(7) C1 .0554(11) .0349(10) .0408(8) -.0016(8) .0085(8) .0051(7) C2 .0436(10) .0435(11) .0533(10) -.0080(8) .0151(8) -.0012(8) C3 .0467(10) .0311(9) .0533(10) .0044(8) -.0084(8) .0016(8) C4 .0373(9) .0343(10) .0737(13) .0007(8) .0005(9) -.0007(9) C5 .0258(7) .0336(8) .0316(7) -.0006(6) .0016(5) -.0031(6) C6 .0255(7) .0305(8) .0285(6) -.0024(6) .0006(5) .0000(6) C7 .0261(8) .0524(11) .0433(8) -.0078(7) .0015(6) -.0046(8) C8 .0383(10) .0709(16) .0617(12) -.0199(10) -.0059(9) -.0163(11) C9 .0591(13) .0635(16) .0629(13) -.0157(11) -.0065(11) -.0317(11) C10 .0450(10) .0480(11) .0438(9) .0015(9) .0013(7) -.0183(9) C11 .0274(7) .0280(8) .0301(6) -.0013(6) .0010(5) -.0018(6) 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 N1 . 2.3544(14) y Cd1 N1 3_566 2.3544(14) n Cd1 N2 3_566 2.3879(12) n Cd1 N2 . 2.3879(12) y Cd1 O1 3_566 2.3702(13) n Cd1 O1 . 2.3702(13) y S1 O4 . 1.4291(13) y S1 O5 . 1.4368(13) y S1 N2 . 1.6252(13) y S1 C11 . 1.7610(16) y N1 C3 . 1.477(2) y N1 C1 . 1.483(2) y N1 H1N . .879(9) y N2 C5 . 1.3606(19) y O1 C2 . 1.430(2) y O1 H1O . .803(9) n O2 C4 . 1.417(2) y O2 H2O . .808(10) n O3 C5 . 1.2303(19) y C1 C2 . 1.500(3) y C1 H1A . .9700 n C1 H1B . .9700 n C2 H2A . .9700 n C2 H2B . .9700 n C3 C4 . 1.502(3) y C3 H3A . .9700 n C3 H3B . .9700 n C4 H4A . .9700 n C4 H4B . .9700 n C5 C6 . 1.492(2) y C6 C11 . 1.382(2) y C6 C7 . 1.384(2) y C7 C8 . 1.379(3) y C7 H7 . .9300 n C8 C9 . 1.372(3) y C8 H8 . .9300 n C9 C10 . 1.397(3) y C9 H9 . .9300 n C10 C11 . 1.374(2) y C10 H10 . .9300 n