data_2011788 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 271 _journal_page_last 272 _publ_section_title ; trans-Bis(ethanolamine-N,O)bis(saccharinato-N)copper(II) ; loop_ _publ_author_name 'Yilmaz, Veysel T.' 'Andac, Omer' 'Topcu, Yildiray' 'Harrison, William T. A.' _chemical_formula_moiety 'C18 H22 Cu N4 O8 S2' _chemical_formula_sum 'C18 H22 Cu N4 O8 S2' _chemical_formula_iupac '[Cu (C7 H4 N O3 S)2 (C2 H7 N O)2]' _chemical_formula_weight 550.06 _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 11.0346(5) _cell_length_b 8.8957(4) _cell_length_c 11.4161(5) _cell_angle_alpha 90 _cell_angle_beta 103.9460(10) _cell_angle_gamma 90 _cell_volume 1087.58(8) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.680 _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 Cu 0 0 1/2 .02747(10) Uani d S 1 . . Cu S1 -.19411(4) .25565(5) 0.33495(4) .03308(12) Uani d . 1 . . S O1 -.28468(15) .02092(15) 0.56514(14) .0403(3) Uani d . 1 . . O O2 -.19720(16) .17922(17) 0.22247(14) .0474(4) Uani d . 1 . . O O3 -.10999(15) .38007(16) 0.36242(16) .0472(4) Uani d . 1 . . O O4 .12257(15) .19256(19) 0.45247(14) .0426(3) Uani d . 1 . . O H4O .174(3) .145(3) 0.437(3) .064 Uiso d . 1 . . H N1 -.17082(15) .13121(17) 0.44424(15) .0318(3) Uani d . 1 . . N N2 .03883(16) .10842(18) 0.65734(15) .0358(3) Uani d . 1 . . N H2A -.0297 .1112 0.6870 .043 Uiso calc R 1 . . H H2B .0991 .0590 0.7105 .043 Uiso calc R 1 . . H C1 -.27366(18) .11583(19) 0.48943(17) .0313(4) Uani d . 1 . . C C2 -.37596(17) .2233(2) 0.43427(17) .0318(4) Uani d . 1 . . C C3 -.4905(2) .2415(2) 0.4620(2) .0414(5) Uani d . 1 . . C H3 -.5131 .1823 0.5204 .050 Uiso calc R 1 . . H C4 -.5704(2) .3508(3) 0.4000(2) .0495(5) Uani d . 1 . . C H4 -.6478 .3650 0.4172 .059 Uiso calc R 1 . . H C5 -.5371(2) .4392(3) 0.3131(2) .0483(5) Uani d . 1 . . C H5 -.5922 .5123 0.2736 .058 Uiso calc R 1 . . H C6 -.4226(2) .4208(2) 0.28358(19) .0409(4) Uani d . 1 . . C H6 -.3999 .4796 0.2250 .049 Uiso calc R 1 . . H C7 -.34472(17) .3109(2) 0.34576(17) .0319(4) Uani d . 1 . . C C8 .1717(3) .2681(3) 0.5644(3) .0563(6) Uani d . 1 . . C H8A .1897 .3720 0.5488 .068 Uiso calc R 1 . . H H8B .2492 .2206 0.6062 .068 Uiso calc R 1 . . H C9 .0806(3) .2630(3) 0.6418(2) .0505(6) Uani d . 1 . . C H9A .1191 .3051 0.7204 .061 Uiso calc R 1 . . H H9B .0087 .3244 0.6056 .061 Uiso calc R 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 Cu .02934(16) .02610(15) .03108(17) -.00061(11) .01530(12) -.00205(11) S1 .0354(2) .0288(2) .0422(3) .00157(16) .02328(19) .00524(18) O1 .0463(8) .0366(7) .0474(8) .0043(6) .0298(7) .0086(6) O2 .0622(10) .0477(8) .0419(8) .0083(7) .0314(7) .0036(7) O3 .0402(8) .0340(7) .0737(11) -.0043(6) .0263(8) .0095(7) O4 .0431(8) .0490(8) .0413(8) .0062(7) .0208(6) -.0002(7) N1 .0344(8) .0290(7) .0382(8) .0012(6) .0207(6) .0039(6) N2 .0403(9) .0365(8) .0357(8) .0026(7) .0188(7) -.0028(7) C1 .0355(9) .0284(8) .0359(9) -.0022(7) .0198(7) -.0031(7) C2 .0318(9) .0312(8) .0366(9) -.0018(7) .0164(7) -.0020(7) C3 .0374(10) .0478(11) .0464(11) .0011(8) .0245(9) .0044(9) C4 .0348(10) .0635(14) .0561(13) .0084(10) .0227(10) .0050(11) C5 .0428(12) .0538(13) .0502(12) .0135(10) .0151(10) .0097(11) C6 .0443(11) .0415(10) .0418(10) .0041(8) .0199(9) .0054(9) C7 .0330(9) .0315(8) .0355(9) -.0010(7) .0162(7) -.0013(7) C8 .0656(16) .0457(12) .0679(16) -.0202(11) .0362(13) -.0177(11) C9 .0649(15) .0439(12) .0486(12) -.0119(10) .0254(11) -.0134(10) 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 Cu N1 . 2.1776(16) yes Cu N2 . 1.9923(16) yes Cu O4 . 2.3263(16) yes S1 N1 . 1.6412(16) No S1 O2 . 1.4461(15) No S1 O3 . 1.4299(15) No S1 C7 . 1.7657(18) No O1 C1 . 1.235(2) No O4 C8 . 1.430(3) No N1 C1 . 1.362(2) No N2 C9 . 1.475(3) No C1 C2 . 1.498(3) No C2 C7 . 1.384(2) No C2 C3 . 1.384(2) No C3 C4 . 1.387(3) No C4 C5 . 1.383(3) No C5 C6 . 1.393(3) No C6 C7 . 1.380(3) No C8 C9 . 1.490(3) No O4 H4O . .76(3) No