data_2010596 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 142 _journal_page_last 145 _publ_section_title ; Two saccharinate complexes: [Mn(phen)~2~(sac)(H~2~O)]^+^^.^sac^-^ and [Co(bipy)~2~(sac)(H~2~O)]^+^^.^sac^-^ ; loop_ _publ_author_name 'Deng, Robert M. K.' 'Bilton, Clair' 'Dillon, Keith B.' 'Howard, Judith A. K.' _chemical_formula_moiety 'C27 H22 Co N5 O4 S 1+, C7 H4 N O3 S 1-' _chemical_formula_sum 'C34 H26 Co N6 O7 S2' _chemical_formula_iupac '[Co (C7 H4 N O3 S) (C10 H8 N2)2 (H2 O)] (C7 H4 N O3 S)' _chemical_formula_weight 753.66 _chemical_melting_point 455 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.69820(10) _cell_length_b 31.3359(5) _cell_length_c 13.2179(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.2720(10) _cell_angle_gamma 90.00 _cell_volume 3183.36(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.573 _diffrn_ambient_temperature 150 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 Co1 .98479(3) .149168(8) .444220(18) .01770(7) Uani d . 1 . . Co N1 1.1660(2) .13975(5) .57402(11) .0183(3) Uani d . 1 . . N C1 1.3089(2) .11384(6) .57894(14) .0195(4) Uani d . 1 . . C O1 1.36922(19) .09556(5) .50532(10) .0277(3) Uani d . 1 . . O C2 1.3876(2) .10876(6) .68433(14) .0196(4) Uani d . 1 . . C C3 1.5276(3) .08295(7) .71654(17) .0278(4) Uani d . 1 . . C H3 1.584(3) .0671(7) .6685(17) .024(6) Uiso d . 1 . . H C4 1.5749(3) .08196(7) .81968(17) .0314(5) Uani d . 1 . . C H4 1.676(4) .0642(9) .843(2) .043(7) Uiso d . 1 . . H C5 1.4847(3) .10561(7) .88906(17) .0301(5) Uani d . 1 . . C H5 1.519(3) .1031(8) .9599(19) .034(7) Uiso d . 1 . . H C6 1.3428(3) .13112(7) .85692(15) .0259(4) Uani d . 1 . . C H6 1.274(3) .1470(8) .9041(19) .034(7) Uiso d . 1 . . H C7 1.2990(2) .13205(6) .75375(14) .0195(4) Uani d . 1 . . C S1 1.12605(6) .158874(14) .68637(3) .01833(10) Uani d . 1 . . S O2 1.15131(19) .20465(4) .68975(11) .0267(3) Uani d . 1 . . O O3 .96057(17) .14355(5) .71762(10) .0256(3) Uani d . 1 . . O N2 .8260(2) .19417(5) .51738(12) .0196(3) Uani d . 1 . . N C8 .6807(3) .18422(6) .56372(16) .0252(4) Uani d . 1 . . C H8 .663(3) .1544(8) .5727(17) .025(6) Uiso d . 1 . . H C9 .5672(3) .21471(7) .59817(17) .0295(4) Uani d . 1 . . C H9 .468(3) .2052(8) .632(2) .040(7) Uiso d . 1 . . H C10 .6061(3) .25743(7) .58349(17) .0290(4) Uani d . 1 . . C H10 .534(3) .2793(8) .6048(19) .038(7) Uiso d . 1 . . H C11 .7561(3) .26803(6) .53591(16) .0252(4) Uani d . 1 . . C H11 .782(3) .2968(8) .5255(17) .029(6) Uiso d . 1 . . H C12 .8642(2) .23576(6) .50377(14) .0189(4) Uani d . 1 . . C C13 1.0275(2) .24417(6) .45145(14) .0200(4) Uani d . 1 . . C C14 1.0989(3) .28492(7) .44179(17) .0282(4) Uani d . 1 . . C H14 1.049(3) .3085(8) .4704(18) .032(6) Uiso d . 1 . . H C15 1.2492(3) .29005(7) .38897(18) .0336(5) Uani d . 1 . . C H15 1.304(3) .3176(9) .3827(19) .039(7) Uiso d . 1 . . H C16 1.3236(3) .25440(7) .34774(18) .0330(5) Uani d . 1 . . C H16 1.425(4) .2567(9) .313(2) .046(8) Uiso d . 1 . . H C17 1.2481(3) .21469(7) .36177(16) .0274(4) Uani d . 1 . . C H17 1.297(3) .1883(8) .3357(18) .030(6) Uiso d . 1 . . H N3 1.1024(2) .20945(5) .41186(12) .0205(3) Uani d . 1 . . N N4 .8460(2) .09075(5) .46791(12) .0217(3) Uani d . 1 . . N C18 .8849(3) .06192(7) .54072(16) .0271(4) Uani d . 1 . . C H18 .963(3) .0704(8) .5962(18) .029(6) Uiso d . 1 . . H C19 .8134(3) .02110(7) .54113(18) .0296(4) Uani d . 1 . . C H19 .841(3) .0020(8) .5982(18) .029(6) Uiso d . 1 . . H C20 .6990(3) .00947(7) .46058(18) .0295(4) Uani d . 1 . . C H20 .652(3) -.0182(8) .4557(18) .030(6) Uiso d . 1 . . H C21 .6543(3) .03911(7) .38513(17) .0271(4) Uani d . 1 . . C H21 .570(3) .0337(7) .3289(17) .023(6) Uiso d . 1 . . H C22 .7288(2) .07973(6) .39147(15) .0219(4) Uani d . 1 . . C C23 .6831(2) .11441(6) .31739(14) .0213(4) Uani d . 1 . . C C24 .5377(3) .11237(7) .24996(16) .0265(4) Uani d . 1 . . C H24 .470(3) .0882(8) .2489(17) .024(6) Uiso d . 1 . . H C25 .4945(3) .14743(7) .18933(16) .0293(4) Uani d . 1 . . C H25 .397(3) .1466(7) .1424(17) .025(6) Uiso d . 1 . . H C26 .6007(3) .18343(7) .19652(16) .0288(4) Uani d . 1 . . C H26 .580(3) .2090(9) .161(2) .037(7) Uiso d . 1 . . H C27 .7455(3) .18272(7) .26366(16) .0263(4) Uani d . 1 . . C H27 .817(3) .2071(8) .2714(17) .028(6) Uiso d . 1 . . H N5 .7866(2) .14928(5) .32386(12) .0221(3) Uani d . 1 . . N O4 1.1524(2) .11886(5) .35208(11) .0269(3) Uani d . 1 . . O H4A 1.228(4) .1065(9) .385(2) .048(9) Uiso d . 1 . . H H4B 1.125(4) .1041(10) .291(2) .056(9) Uiso d . 1 . . H N6 1.0912(2) .07970(5) 1.16974(12) .0262(4) Uani d . 1 . . N C28 1.1902(3) .04510(6) 1.14836(14) .0229(4) Uani d . 1 . . C O5 1.2777(2) .02422(5) 1.21230(11) .0330(3) Uani d . 1 . . O C29 1.1843(2) .03518(6) 1.03642(14) .0193(4) Uani d . 1 . . C C30 1.2679(3) .00285(6) .98692(16) .0255(4) Uani d . 1 . . C H30 1.339(3) -.0171(8) 1.0217(18) .030(6) Uiso d . 1 . . H C31 1.2410(3) -.00047(7) .88190(17) .0293(4) Uani d . 1 . . C H31 1.294(3) -.0213(8) .8491(19) .035(7) Uiso d . 1 . . H C32 1.1325(3) .02799(7) .82807(15) .0279(4) Uani d . 1 . . C H32 1.118(3) .0258(8) .7539(19) .032(6) Uiso d . 1 . . H C33 1.0491(3) .06112(6) .87699(15) .0238(4) Uani d . 1 . . C H33 .978(3) .0807(8) .8412(18) .028(6) Uiso d . 1 . . H C34 1.0781(2) .06363(6) .98142(14) .0191(4) Uani d . 1 . . C S2 1.00275(6) .101487(14) 1.06847(4) .02171(10) Uani d . 1 . . S O6 .81530(19) .10186(5) 1.06813(12) .0312(3) Uani d . 1 . . O O7 1.0814(2) .14267(5) 1.05018(12) .0316(3) Uani d . 1 . . O 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 Co1 .01781(13) .01648(12) .01891(13) -.00050(9) .00190(9) -.00071(9) N1 .0186(7) .0186(7) .0178(7) .0019(6) .0021(6) -.0018(6) C1 .0203(9) .0164(8) .0221(9) -.0006(7) .0028(7) .0010(7) O1 .0296(8) .0300(8) .0240(7) .0101(6) .0056(6) -.0034(6) C2 .0173(8) .0188(9) .0229(9) -.0018(7) .0018(7) .0029(7) C3 .0224(10) .0288(10) .0326(11) .0046(8) .0044(8) .0052(9) C4 .0214(10) .0354(12) .0371(12) .0006(9) -.0025(8) .0134(9) C5 .0266(11) .0367(12) .0260(10) -.0076(9) -.0063(8) .0069(9) C6 .0254(10) .0294(10) .0228(10) -.0044(8) .0002(8) -.0017(8) C7 .0171(9) .0188(8) .0223(9) -.0012(7) -.0006(7) .0007(7) S1 .0184(2) .0187(2) .0181(2) .00214(16) .00276(16) -.00135(16) O2 .0317(8) .0201(7) .0286(7) .0036(6) .0044(6) -.0026(6) O3 .0192(7) .0334(8) .0244(7) .0029(6) .0047(5) .0045(6) N2 .0188(8) .0177(7) .0224(8) -.0004(6) .0021(6) .0005(6) C8 .0216(9) .0209(9) .0336(11) -.0008(7) .0060(8) .0021(8) C9 .0210(10) .0290(11) .0394(12) .0000(8) .0103(9) .0016(9) C10 .0263(11) .0247(10) .0368(12) .0063(8) .0071(9) -.0015(9) C11 .0286(10) .0162(9) .0310(10) .0015(8) .0044(8) .0009(8) C12 .0193(9) .0179(8) .0194(9) -.0010(7) .0000(7) .0006(7) C13 .0212(9) .0206(9) .0182(9) .0005(7) .0009(7) .0017(7) C14 .0313(11) .0198(10) .0341(11) -.0024(8) .0067(9) .0026(8) C15 .0340(12) .0262(11) .0413(13) -.0084(9) .0097(10) .0051(9) C16 .0295(11) .0348(12) .0358(12) -.0069(9) .0125(9) .0033(9) C17 .0272(10) .0275(10) .0284(10) -.0024(8) .0094(8) -.0007(8) N3 .0205(8) .0207(8) .0206(8) -.0011(6) .0036(6) .0010(6) N4 .0210(8) .0178(7) .0267(8) .0007(6) .0039(6) -.0002(6) C18 .0278(10) .0239(10) .0296(10) .0003(8) .0024(8) .0022(8) C19 .0304(11) .0217(10) .0375(12) .0034(8) .0069(9) .0045(9) C20 .0306(11) .0170(9) .0420(12) -.0028(8) .0116(9) -.0036(8) C21 .0238(10) .0251(10) .0330(11) -.0028(8) .0066(8) -.0063(8) C22 .0193(9) .0211(9) .0260(10) .0004(7) .0065(7) -.0041(7) C23 .0192(9) .0235(9) .0216(9) .0003(7) .0039(7) -.0044(7) C24 .0207(10) .0299(11) .0291(10) -.0031(8) .0022(8) -.0063(8) C25 .0231(10) .0378(12) .0266(10) .0029(9) -.0015(8) -.0031(9) C26 .0300(11) .0312(11) .0248(10) .0044(9) -.0006(8) .0018(8) C27 .0279(10) .0241(10) .0268(10) -.0023(8) .0001(8) .0005(8) N5 .0218(8) .0220(8) .0225(8) -.0012(6) .0004(6) -.0003(6) O4 .0267(8) .0328(8) .0212(7) .0045(6) .0016(6) -.0082(6) N6 .0346(10) .0237(8) .0199(8) -.0002(7) -.0014(7) -.0036(6) C28 .0256(10) .0199(9) .0227(9) -.0059(7) -.0035(7) -.0016(7) O5 .0387(9) .0315(8) .0273(8) -.0008(7) -.0102(6) .0036(6) C29 .0196(9) .0185(9) .0201(9) -.0046(7) .0023(7) .0003(7) C30 .0254(10) .0196(9) .0320(11) .0001(8) .0061(8) .0032(8) C31 .0352(11) .0222(10) .0321(11) -.0016(8) .0150(9) -.0049(8) C32 .0363(11) .0282(10) .0197(10) -.0098(9) .0068(8) -.0037(8) C33 .0245(10) .0240(9) .0228(9) -.0061(8) .0004(8) .0034(8) C34 .0188(9) .0170(8) .0216(9) -.0039(7) .0021(7) -.0014(7) S2 .0241(2) .0179(2) .0233(2) .00010(18) .00228(18) -.00254(17) O6 .0257(8) .0311(8) .0372(8) .0043(6) .0056(6) -.0033(6) O7 .0384(9) .0191(7) .0376(8) -.0026(6) .0058(7) -.0026(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 Co1 N1 . 2.1688(17) yes Co1 N2 . 2.1339(16) yes Co1 N3 . 2.1482(16) yes Co1 N4 . 2.1516(16) yes Co1 N5 . 2.1403(17) yes Co1 O4 . 2.0565(15) yes N1 C1 . 1.366(2) yes N1 S1 . 1.6465(16) yes C1 O1 . 1.242(2) no C1 C2 . 1.496(3) no C2 C7 . 1.382(3) no C2 C3 . 1.394(3) no C3 C4 . 1.391(3) no C3 H3 . .93(2) no C4 C5 . 1.395(3) no C4 H4 . .99(3) no C5 C6 . 1.400(3) no C5 H5 . .96(3) no C6 C7 . 1.386(3) no C6 H6 . .98(3) no C7 S1 . 1.7712(19) no S1 O3 . 1.4436(14) no S1 O2 . 1.4480(15) no N2 C8 . 1.342(2) no N2 C12 . 1.350(2) no C8 C9 . 1.389(3) no C8 H8 . .95(2) no C9 C10 . 1.388(3) no C9 H9 . .95(3) no C10 C11 . 1.386(3) no C10 H10 . .94(3) no C11 C12 . 1.392(3) no C11 H11 . .93(2) no C12 C13 . 1.492(3) no C13 N3 . 1.351(2) no C13 C14 . 1.399(3) no C14 C15 . 1.394(3) no C14 H14 . .92(3) no C15 C16 . 1.381(3) no C15 H15 . .97(3) no C16 C17 . 1.390(3) no C16 H16 . .93(3) no C17 N3 . 1.345(3) no C17 H17 . .98(2) no N4 C18 . 1.341(3) no N4 C22 . 1.360(3) no C18 C19 . 1.393(3) no C18 H18 . .96(2) no C19 C20 . 1.391(3) no C19 H19 . .98(2) no C20 C21 . 1.392(3) no C20 H20 . .94(2) no C21 C22 . 1.396(3) no C21 H21 . .97(2) no C22 C23 . 1.491(3) no C23 N5 . 1.353(2) no C23 C24 . 1.392(3) no C24 C25 . 1.389(3) no C24 H24 . .92(2) no C25 C26 . 1.393(3) no C25 H25 . .95(2) no C26 C27 . 1.385(3) no C26 H26 . .94(3) no C27 N5 . 1.343(3) no C27 H27 . .94(2) no N6 C28 . 1.364(3) yes N6 S2 . 1.6180(18) yes C28 O5 . 1.238(2) no C28 C29 . 1.510(3) no C29 C30 . 1.385(3) no C29 C34 . 1.387(3) no C30 C31 . 1.396(3) no C30 H30 . .94(2) no C31 C32 . 1.390(3) no C31 H31 . .90(3) no C32 C33 . 1.398(3) no C32 H32 . .98(2) no C33 C34 . 1.388(3) no C33 H33 . .93(2) no C34 S2 . 1.7730(19) no S2 O6 . 1.4428(16) no S2 O7 . 1.4515(15) no O4 H4A . .81(3) yes O4 H4B . .95(3) yes