data_2200101 _publ_section_title ; Bis(triethanolamine-N,O,O')nickel(II) bis(saccharinate) ; loop_ _publ_author_name 'Topcu, Yildiray' 'Andac, Omer' 'Yilmaz, Veysel T.' 'Harrison, William T. A.' _chemical_formula_moiety 'C12 H30 N2 O6 Ni 2+, 2C7 H4 N1 O3 S1 1-' _chemical_formula_sum 'C26 H38 N4 Ni O12 S2' _chemical_formula_iupac '[Ni (C6 H15 N O3)2] (C7 H4 N O3 S)2' _chemical_formula_weight 721.43 _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 7.3714(4) _cell_length_b 12.9097(8) _cell_length_c 15.7403(9) _cell_angle_alpha 90.00 _cell_angle_beta 97.7320(10) _cell_angle_gamma 90.00 _cell_volume 1484.27(15) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.614 _diffrn_ambient_temperature 295(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 Ni1 .0000 .0000 .0000 .02164(17) Uani d S 1 . . Ni O1 .2583(3) .06729(17) .02138(14) .0287(5) Uani d . 1 . . O H1O .260(5) .118(3) .050(3) .043 Uiso d . 1 . . H O2 -.1202(3) .14080(16) -.04012(13) .0282(5) Uani d . 1 . . O H2O -.054(6) .194(3) -.037(3) .042 Uiso d . 1 . . H O3 -.0379(5) -.0656(2) -.32004(17) .0604(9) Uani d . 1 . . O H3O -.054(8) -.104(5) -.358(4) .091 Uiso d . 1 . . H N1 .0601(3) -.00554(18) -.12713(16) .0252(5) Uani d . 1 . . N C1 .2644(4) -.0018(2) -.1185(2) .0308(7) Uani d . 1 . . C H1A .3028 .0118 -.1740 .040 Uiso calc R 1 . . H H1B .3146 -.0681 -.0981 .040 Uiso calc R 1 . . H C2 .3357(5) .0816(2) -.0567(2) .0327(7) Uani d . 1 . . C H2A .4682 .0779 -.0453 .043 Uiso calc R 1 . . H H2B .3020 .1491 -.0810 .043 Uiso calc R 1 . . H C3 -.0231(4) .0880(2) -.1734(2) .0294(7) Uani d . 1 . . C H3A .0690 .1416 -.1736 .038 Uiso calc R 1 . . H H3B -.0671 .0701 -.2325 .038 Uiso calc R 1 . . H C4 -.1789(4) .1280(2) -.1306(2) .0301(7) Uani d . 1 . . C H4A -.2204 .1939 -.1557 .039 Uiso calc R 1 . . H H4B -.2803 .0796 -.1394 .039 Uiso calc R 1 . . H C5 -.0099(5) -.1031(2) -.1692(2) .0316(7) Uani d . 1 . . C H5A -.1426 -.1003 -.1759 .041 Uiso calc R 1 . . H H5B .0274 -.1596 -.1300 .041 Uiso calc R 1 . . H C6 .0457(5) -.1311(3) -.2552(2) .0375(8) Uani d . 1 . . C H6A .1777 -.1258 -.2523 .049 Uiso calc R 1 . . H H6B .0111 -.2023 -.2689 .049 Uiso calc R 1 . . H S1 .43268(12) -.68961(6) .16452(5) .0346(2) Uani d . 1 . . S N2 .2933(4) -.7401(2) .08711(17) .0324(6) Uani d . 1 . . N O4 .1017(3) -.68877(17) -.03074(15) .0357(5) Uani d . 1 . . O O5 .6153(4) -.7266(2) .1625(2) .0551(7) Uani d . 1 . . O O6 .3630(4) -.7003(2) .24461(16) .0509(7) Uani d . 1 . . O C7 .2182(4) -.6684(2) .0321(2) .0278(6) Uani d . 1 . . C C8 .2873(4) -.5606(2) .05373(19) .0261(6) Uani d . 1 . . C C9 .2471(5) -.4701(2) .0091(2) .0318(7) Uani d . 1 . . C H9 .1650 -.4690 -.0412 .038 Uiso calc R 1 . . H C10 .3343(5) -.3803(2) .0421(2) .0359(8) Uani d . 1 . . C H10 .3096 -.3179 .0133 .043 Uiso calc R 1 . . H C11 .4565(5) -.3818(3) .1167(2) .0412(8) Uani d . 1 . . C H11 .5128 -.3205 .1372 .049 Uiso calc R 1 . . H C12 .4964(5) -.4729(3) .1615(2) .0378(8) Uani d . 1 . . C H12 .5780 -.4746 .2119 .045 Uiso calc R 1 . . H C13 .4100(4) -.5607(2) .1279(2) .0289(6) 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 Ni1 .0230(3) .0195(3) .0221(3) .0003(2) .00176(19) .0002(2) O1 .0297(12) .0248(10) .0312(12) -.0023(9) .0021(9) -.0026(9) O2 .0311(12) .0244(10) .0282(11) .0016(9) .0009(9) -.0013(8) O3 .094(2) .0549(18) .0283(14) .0245(17) -.0062(15) -.0072(12) N1 .0272(13) .0220(11) .0263(12) .0005(10) .0029(10) .0010(10) C1 .0282(16) .0330(15) .0327(16) .0042(13) .0098(13) .0009(13) C2 .0294(17) .0323(16) .0367(18) -.0041(13) .0054(14) .0011(14) C3 .0347(18) .0255(14) .0268(16) .0017(12) .0003(13) .0048(12) C4 .0330(17) .0284(15) .0272(16) .0033(13) -.0019(13) .0036(12) C5 .041(2) .0249(14) .0283(16) -.0027(13) .0045(14) -.0026(12) C6 .044(2) .0352(17) .0324(18) .0066(15) .0023(15) -.0069(14) S1 .0393(5) .0311(4) .0305(4) .0033(3) -.0059(3) .0018(3) N2 .0376(16) .0263(13) .0309(14) -.0022(11) -.0049(12) .0012(11) O4 .0380(13) .0305(11) .0341(12) -.0044(10) -.0112(10) .0008(9) O5 .0410(16) .0540(16) .0648(19) .0153(13) -.0126(14) .0007(14) O6 .070(2) .0502(16) .0307(14) -.0002(14) .0004(13) .0073(11) C7 .0281(16) .0252(14) .0296(16) -.0017(12) .0021(13) -.0012(12) C8 .0247(15) .0255(14) .0273(15) .0005(12) .0005(12) -.0017(12) C9 .0317(18) .0278(14) .0358(18) .0017(12) .0034(14) .0010(13) C10 .0372(19) .0250(15) .047(2) .0008(13) .0109(16) .0001(14) C11 .042(2) .0305(16) .052(2) -.0096(15) .0120(17) -.0125(15) C12 .0338(19) .0427(18) .0353(18) -.0068(14) -.0015(15) -.0089(14) C13 .0277(16) .0309(15) .0274(15) -.0002(13) .0017(12) -.0015(12) 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 Ni1 O1 . 2.078(2) yes Ni1 O1 3 2.078(2) ? Ni1 O2 3 2.082(2) ? Ni1 O2 . 2.082(2) yes Ni1 N1 . 2.108(2) yes Ni1 N1 3 2.108(2) ? O1 C2 . 1.435(4) yes O2 C4 . 1.442(4) yes O3 C6 . 1.403(4) yes N1 C5 . 1.483(4) yes N1 C1 . 1.495(4) yes N1 C3 . 1.499(4) yes C1 C2 . 1.497(4) yes C3 C4 . 1.499(4) yes C5 C6 . 1.510(4) yes S1 O6 . 1.430(3) yes S1 O5 . 1.433(3) yes S1 N2 . 1.621(3) yes S1 C13 . 1.761(3) yes N2 C7 . 1.336(4) yes O4 C7 . 1.248(4) yes C7 C8 . 1.506(4) yes C8 C9 . 1.375(4) yes C8 C13 . 1.377(4) yes C9 C10 . 1.392(5) yes C10 C11 . 1.381(5) yes C11 C12 . 1.382(5) yes C12 C13 . 1.371(4) yes