data_2010595 _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 'C31 H22 Mn N5 O4 S +, C7 H4 N O3 S -' _chemical_formula_sum 'C38 H26 Mn N6 O7 S2' _chemical_formula_iupac '[Mn (C7 H4 N O3 S) (C12 H8 N2)2 (H2 O)] (C7 H4 N O3 S)' _chemical_formula_weight 797.71 _chemical_melting_point 485 _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 7.943(2) _cell_length_b 14.448(3) _cell_length_c 15.336(3) _cell_angle_alpha 99.01(3) _cell_angle_beta 96.19(3) _cell_angle_gamma 91.54(3) _cell_volume 1726.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.535 _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_type_symbol Mn1 .03678(4) .23451(2) .336526(19) .02073(8) Uani Mn N1 .1821(2) .13097(12) .25497(11) .0225(3) Uani N C1 .3291(2) .09288(14) .28130(13) .0219(4) Uani C O1 .40911(19) .11296(11) .35673(9) .0288(3) Uani O C2 .3890(2) .02297(14) .20984(13) .0221(4) Uani C C3 .5340(3) -.02699(16) .21403(16) .0313(5) Uani C H3 .608(3) -.0210(17) .2668(17) .036(7) Uiso H C4 .5678(3) -.08664(17) .13816(18) .0393(6) Uani C H4 .670(4) -.123(2) .1384(19) .059(9) Uiso H C5 .4567(3) -.09589(17) .06051(18) .0403(6) Uani C H5 .487(4) -.140(2) .006(2) .060(9) Uiso H C6 .3094(3) -.04587(17) .05528(15) .0334(5) Uani C H6 .236(3) -.0485(17) .0052(17) .035(7) Uiso H C7 .2797(3) .01332(14) .13164(13) .0242(4) Uani C S1 .11444(7) .09117(4) .15017(3) .02468(12) Uani S O2 -.04753(19) .04203(12) .14378(11) .0371(4) Uani O O3 .1246(2) .16505(11) .09770(10) .0369(4) Uani O N2 .1484(2) .35208(11) .27892(11) .0239(4) Uani N C8 .3068(3) .38839(15) .29802(15) .0283(5) Uani C H8 .381(3) .3626(16) .3435(16) .032(6) Uiso H C9 .3707(3) .45808(16) .25463(16) .0332(5) Uani C H9 .482(3) .4778(17) .2673(16) .038(7) Uiso H C10 .2663(3) .49298(15) .19226(16) .0335(5) Uani C H10 .304(3) .5400(16) .1609(16) .032(6) Uiso H C11 .0981(3) .45624(14) .16991(14) .0280(5) Uani C C12 -.0215(3) .48844(16) .10555(14) .0329(5) Uani C H12 .017(3) .5384(18) .0802(18) .045(7) Uiso H C13 -.1790(3) .44955(16) .08460(15) .0341(5) Uani C H13 -.263(3) .4709(18) .0445(18) .043(7) Uiso H C14 -.2354(3) .37307(15) .12617(13) .0272(4) Uani C C15 -.3982(3) .32869(17) .10620(15) .0322(5) Uani C H15 -.478(3) .3487(18) .0608(18) .045(7) Uiso H C16 -.4413(3) .25778(17) .14999(15) .0319(5) Uani C H16 -.548(3) .2315(17) .1361(16) .033(7) Uiso H C17 -.3209(3) .22828(15) .21227(14) .0278(4) Uani C H17 -.345(3) .1736(18) .2443(17) .040(7) Uiso H N3 -.1651(2) .26757(11) .23232(11) .0229(3) Uani N C18 -.1226(3) .34026(13) .19046(13) .0224(4) Uani C C19 .0459(3) .38350(13) .21417(13) .0237(4) Uani C N4 -.1353(2) .30262(12) .43442(11) .0259(4) Uani N C20 -.1656(3) .39353(16) .45211(16) .0335(5) Uani C H20 -.108(3) .4382(16) .4227(15) .025(6) Uiso H C21 -.2760(3) .42872(19) .51364(18) .0427(6) Uani C H21 -.290(4) .496(2) .521(2) .057(9) Uiso H C22 -.3533(3) .36870(19) .55958(17) .0398(6) Uani C H22 -.439(3) .3923(17) .5983(17) .040(7) Uiso H C23 -.3239(3) .27214(17) .54273(14) .0308(5) Uani C C24 -.3979(3) .2046(2) .58870(16) .0391(6) Uani C H24 -.459(3) .2247(18) .6275(18) .039(7) Uiso H C25 -.3665(3) .1127(2) .57008(15) .0367(6) Uani C H25 -.412(4) .0703(19) .6030(18) .048(8) Uiso H C26 -.2638(3) .07888(16) .50194(14) .0297(5) Uani C C27 -.2367(3) -.01712(17) .47549(16) .0348(6) Uani C H27 -.284(3) -.0594(16) .5043(15) .029(6) Uiso H C28 -.1441(3) -.04490(16) .40712(16) .0327(5) Uani C H28 -.128(3) -.1098(17) .3892(15) .029(6) Uiso H C29 -.0733(3) .02389(15) .36513(15) .0278(5) Uani C H29 -.014(3) .0073(16) .3195(17) .030(6) Uiso H N5 -.0924(2) .11560(11) .38831(11) .0228(3) Uani N C30 -.1881(2) .14330(15) .45552(13) .0240(4) Uani C C31 -.2149(2) .24198(15) .47812(13) .0245(4) Uani C O4 .2498(2) .25742(12) .44185(11) .0285(3) Uani O H4A .319(4) .211(2) .430(2) .061(9) Uiso H H4B .239(4) .262(2) .495(2) .057(9) Uiso H N6 .3809(2) .35949(13) .74971(12) .0320(4) Uani N C32 .3739(3) .34008(14) .83388(15) .0270(4) Uani C O5 .4934(2) .34951(13) .89285(11) .0412(4) Uani O C33 .1985(2) .30597(13) .84816(13) .0216(4) Uani C C34 .1454(3) .27714(15) .92365(14) .0261(4) Uani C H34 .225(3) .2750(15) .9743(15) .025(6) Uiso H C35 -.0245(3) .25014(16) .92192(15) .0308(5) Uani C H35 -.063(3) .2313(18) .9720(18) .043(7) Uiso H C36 -.1392(3) .25325(18) .84767(17) .0364(5) Uani C H36 -.254(3) .2396(17) .8482(16) .038(7) Uiso H C37 -.0863(3) .28172(17) .77117(16) .0320(5) Uani C H37 -.162(3) .2853(16) .7226(16) .031(6) Uiso H C38 .0834(3) .30704(14) .77394(13) .0233(4) Uani C S2 .19823(7) .34714(4) .69318(3) .02619(12) Uani S O6 .1379(2) .43468(11) .67060(11) .0409(4) Uani O O7 .1951(2) .27284(11) .61649(10) .0362(4) Uani 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 Mn1 .02215(16) .02157(16) .01955(15) -.00155(11) .00339(11) .00641(12) N1 .0229(8) .0274(9) .0166(8) .0010(7) .0000(6) .0031(7) C1 .0211(9) .0252(10) .0200(9) -.0015(8) .0010(7) .0065(8) O1 .0287(8) .0379(8) .0181(7) .0025(6) -.0038(6) .0035(6) C2 .0233(10) .0230(10) .0201(9) -.0021(8) .0025(8) .0040(8) C3 .0291(11) .0297(12) .0351(12) .0032(9) .0018(10) .0064(10) C4 .0351(13) .0337(13) .0483(15) .0089(10) .0090(11) .0000(11) C5 .0468(15) .0337(13) .0382(14) .0011(11) .0136(12) -.0063(11) C6 .0386(13) .0362(13) .0230(11) -.0055(10) .0036(10) -.0019(10) C7 .0256(10) .0237(10) .0237(10) -.0022(8) .0038(8) .0046(8) S1 .0245(3) .0311(3) .0175(2) .0023(2) -.00214(19) .0040(2) O2 .0241(8) .0488(10) .0339(9) -.0036(7) -.0032(7) -.0014(8) O3 .0480(10) .0400(9) .0245(8) .0085(8) -.0017(7) .0133(7) N2 .0278(9) .0207(8) .0239(9) -.0021(7) .0068(7) .0041(7) C8 .0280(11) .0257(11) .0310(11) -.0038(9) .0075(9) .0016(9) C9 .0328(12) .0275(11) .0398(13) -.0078(10) .0157(10) .0009(10) C10 .0477(14) .0205(11) .0363(13) -.0053(10) .0223(11) .0055(9) C11 .0431(13) .0198(10) .0238(10) .0008(9) .0152(9) .0043(8) C12 .0561(16) .0245(11) .0220(11) .0041(10) .0137(10) .0095(9) C13 .0518(15) .0306(12) .0228(11) .0101(11) .0060(10) .0106(9) C14 .0365(12) .0267(11) .0195(10) .0069(9) .0052(9) .0043(8) C15 .0351(12) .0379(13) .0220(11) .0090(10) -.0022(9) .0020(9) C16 .0274(12) .0362(12) .0298(12) -.0013(10) -.0010(9) .0016(10) C17 .0280(11) .0291(11) .0265(11) -.0016(9) .0039(9) .0048(9) N3 .0259(9) .0215(8) .0223(8) -.0014(7) .0049(7) .0054(7) C18 .0295(10) .0200(9) .0185(9) .0031(8) .0066(8) .0030(8) C19 .0321(11) .0183(9) .0222(10) .0013(8) .0102(8) .0029(8) N4 .0286(9) .0260(9) .0237(9) .0006(7) .0038(7) .0060(7) C20 .0394(13) .0282(11) .0329(12) .0033(10) .0048(10) .0040(10) C21 .0439(15) .0371(14) .0435(15) .0097(11) .0054(12) -.0065(12) C22 .0279(12) .0535(16) .0354(13) .0028(11) .0079(10) -.0045(12) C23 .0189(10) .0474(14) .0247(11) -.0013(9) .0002(8) .0037(10) C24 .0202(11) .0731(19) .0245(12) -.0066(11) .0045(9) .0091(12) C25 .0217(11) .0637(17) .0273(12) -.0127(11) -.0016(9) .0213(12) C26 .0186(10) .0445(13) .0276(11) -.0087(9) -.0066(8) .0186(10) C27 .0278(12) .0401(13) .0383(13) -.0150(10) -.0089(10) .0238(11) C28 .0316(12) .0231(11) .0427(14) -.0091(9) -.0112(10) .0153(10) C29 .0276(11) .0256(11) .0297(12) -.0024(9) -.0035(9) .0081(9) N5 .0219(8) .0229(8) .0242(9) -.0013(7) -.0005(7) .0076(7) C30 .0181(9) .0339(11) .0210(10) -.0049(8) -.0021(7) .0118(8) C31 .0198(9) .0337(11) .0202(10) -.0012(8) -.0003(8) .0069(8) O4 .0302(8) .0365(9) .0182(8) .0007(7) .0018(6) .0033(7) N6 .0321(10) .0345(10) .0305(10) -.0078(8) .0108(8) .0055(8) C32 .0246(10) .0257(11) .0318(11) -.0009(8) .0074(9) .0052(9) O5 .0239(8) .0573(11) .0430(10) -.0048(8) -.0006(7) .0137(9) C33 .0216(9) .0209(9) .0232(10) .0011(7) .0046(8) .0049(8) C34 .0272(11) .0301(11) .0232(10) .0045(9) .0029(8) .0105(9) C35 .0316(12) .0356(12) .0304(12) .0001(9) .0122(9) .0152(10) C36 .0234(11) .0443(14) .0445(14) -.0047(10) .0069(10) .0155(11) C37 .0277(11) .0389(13) .0302(12) -.0035(10) -.0011(9) .0117(10) C38 .0289(10) .0217(10) .0202(9) -.0011(8) .0046(8) .0054(8) S2 .0377(3) .0226(2) .0198(2) -.0031(2) .0086(2) .0052(2) O6 .0636(12) .0311(9) .0330(9) .0037(8) .0119(8) .0156(7) O7 .0579(11) .0300(8) .0205(8) -.0040(7) .0104(7) .0004(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 Mn1 N1 . 2.2253(18) yes Mn1 N2 . 2.2382(17) yes Mn1 N3 . 2.2542(18) yes Mn1 N4 . 2.2678(19) yes Mn1 N5 . 2.2678(17) yes Mn1 O4 . 2.1897(17) yes N1 C1 . 1.354(3) yes N1 S1 . 1.6461(17) yes C1 O1 . 1.246(2) no C1 C2 . 1.496(3) no C2 C3 . 1.377(3) no C2 C7 . 1.388(3) no C3 C4 . 1.391(3) no C3 H3 . .94(3) no C4 C5 . 1.390(4) no C4 H4 . .98(3) no C5 C6 . 1.394(4) no C5 H5 . 1.03(3) no C6 C7 . 1.384(3) no C6 H6 . .91(2) no C7 S1 . 1.769(2) no S1 O2 . 1.4389(17) no S1 O3 . 1.4395(16) no N2 C8 . 1.335(3) no N2 C19 . 1.357(3) no C8 C9 . 1.403(3) no C8 H8 . .99(2) no C9 C10 . 1.364(4) no C9 H9 . .91(3) no C10 C11 . 1.411(3) no C10 H10 . .95(2) no C11 C19 . 1.413(3) no C11 C12 . 1.435(3) no C12 C13 . 1.343(4) no C12 H12 . .93(3) no C13 C14 . 1.443(3) no C13 H13 . .95(3) no C14 C18 . 1.407(3) no C14 C15 . 1.409(3) no C15 C16 . 1.365(3) no C15 H15 . .97(3) no C16 C17 . 1.401(3) no C16 H16 . .91(3) no C17 N3 . 1.331(3) no C17 H17 . 1.02(3) no N3 C18 . 1.367(2) no C18 C19 . 1.446(3) no N4 C20 . 1.333(3) no N4 C31 . 1.365(3) no C20 C21 . 1.403(4) no C20 H20 . .97(2) no C21 C22 . 1.372(4) no C21 H21 . .97(3) no C22 C23 . 1.409(4) no C22 H22 . .98(3) no C23 C31 . 1.411(3) no C23 C24 . 1.438(3) no C24 C25 . 1.349(4) no C24 H24 . .83(3) no C25 C26 . 1.429(3) no C25 H25 . .94(3) no C26 C27 . 1.412(3) no C26 C30 . 1.416(3) no C27 C28 . 1.361(4) no C27 H27 . .91(2) no C28 C29 . 1.403(3) no C28 H28 . .95(2) no C29 N5 . 1.334(3) no C29 H29 . .89(3) no N5 C30 . 1.363(3) no C30 C31 . 1.441(3) no N6 C32 . 1.370(3) yes N6 S2 . 1.598(2) yes C32 O5 . 1.228(3) no C32 C33 . 1.514(3) no C33 C38 . 1.384(3) no C33 C34 . 1.392(3) no C34 C35 . 1.391(3) no C34 H34 . .95(2) no C35 C36 . 1.387(3) no C35 H35 . .93(3) no C36 C37 . 1.404(3) no C36 H36 . .93(3) no C37 C38 . 1.381(3) no C37 H37 . .91(2) no C38 S2 . 1.773(2) no S2 O6 . 1.4434(17) no S2 O7 . 1.4604(16) no O4 H4A . .89(3) yes O4 H4B . .83(3) yes