#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012448.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012448 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m17 _journal_page_last m20 _publ_section_title ; Bis(pyridine-2,6-dimethanol-N,O,O')cobalt(II) and copper(II) disaccharinate dihydrates: three-dimensional structures with extensive hydrogen bonds and aromatic \p--\p stacking interactions ; loop_ _publ_author_name 'Andac, Omer' 'Guney, Serkan' 'Topcu, Yildiray' 'Yilmaz, Veysel T.' 'Harrison, William T. A.' _chemical_formula_moiety 'C14 H18 Cu1 N2 O4 2+ , 2C7 H4 N1 O3 S - , 2H2 O' _chemical_formula_sum 'C28 H30 Cu N4 O12 S2' _chemical_formula_iupac '[Cu (C7 H9 N O2)2] , 2C7 H4 O3 S , 2H2 O' _chemical_formula_weight 742.22 _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 8.1544(4) _cell_length_b 12.4805(5) _cell_length_c 15.7510(7) _cell_angle_alpha 93.1950(10) _cell_angle_beta 97.5010(10) _cell_angle_gamma 97.8770(10) _cell_volume 1569.85(12) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.570 _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 Cu1 -.25895(2) .318117(16) .668457(13) .02893(6) Uani d . 1 . . Cu O1 -.13777(17) .46034(11) .74270(9) .0428(3) Uani d D 1 . . O H1 -.054(2) .454(2) .7753(14) .064 Uiso d D 1 . . H O2 -.38258(17) .21909(11) .55525(9) .0433(3) Uani d D 1 . . O H2 -.461(3) .1733(17) .5609(16) .065 Uiso d D 1 . . H O3 -.02534(18) .25759(12) .65292(11) .0493(4) Uani d D 1 . . O H3 -.019(3) .223(2) .6096(13) .074 Uiso d D 1 . . H O4 -.49689(19) .32511(14) .71615(10) .0513(4) Uani d D 1 . . O H4 -.496(4) .3828(16) .7394(17) .077 Uiso d D 1 . . H O1W 1.0341(2) .14736(15) .51569(11) .0611(4) Uani d D 1 . . O H1W1 1.117(3) .121(2) .525(2) .092 Uiso d D 1 . . H H2W1 .969(3) .106(2) .4825(17) .092 Uiso d D 1 . . H O2W .4287(2) .50642(14) .78407(11) .0567(4) Uani d D 1 . . O H1W2 .348(3) .487(2) .8082(17) .085 Uiso d D 1 . . H H2W2 .492(3) .537(2) .8243(15) .085 Uiso d D 1 . . H N1 -.25646(18) .42281(11) .58145(9) .0331(3) Uani d . 1 . . N N2 -.24859(18) .21529(11) .75653(9) .0332(3) Uani d . 1 . . N C1 -.1757(3) .52393(14) .60190(13) .0431(5) Uani d . 1 . . C C2 -.1626(3) .59844(17) .54111(16) .0610(7) Uani d . 1 . . C H2A -.1057 .6681 .5559 .073 Uiso calc R 1 . . H C3 -.2355(3) .5677(2) .45776(16) .0649(7) Uani d . 1 . . C H3A -.2289 .6170 .4157 .078 Uiso calc R 1 . . H C4 -.3184(3) .46383(18) .43682(14) .0547(6) Uani d . 1 . . C H4A -.3676 .4421 .3808 .066 Uiso calc R 1 . . H C5 -.3269(2) .39301(15) .50049(12) .0385(4) Uani d . 1 . . C C6 -.0989(3) .54927(17) .69462(15) .0654(7) Uani d . 1 . . C H6A .0215 .5668 .6980 .079 Uiso calc R 1 . . H H6B -.1408 .6119 .7183 .079 Uiso calc R 1 . . H C7 -.4134(3) .27830(17) .48323(14) .0585(6) Uani d . 1 . . C H7A -.5328 .2782 .4690 .070 Uiso calc R 1 . . H H7B -.3738 .2441 .4345 .070 Uiso calc R 1 . . H C8 -.1087(3) .16958(15) .77560(13) .0458(5) Uani d . 1 . . C C9 -.0944(4) .1005(2) .84053(17) .0729(8) Uani d . 1 . . C H9 .0039 .0712 .8540 .087 Uiso calc R 1 . . H C10 -.2253(5) .0754(2) .88473(18) .0869(10) Uani d . 1 . . C H10 -.2176 .0280 .9281 .104 Uiso calc R 1 . . H C11 -.3677(4) .1199(2) .86536(16) .0751(9) Uani d . 1 . . C H11 -.4580 .1025 .8950 .090 Uiso calc R 1 . . H C12 -.3773(3) .19193(16) .80049(13) .0454(5) Uani d . 1 . . C C13 .0276(3) .19918(19) .72276(15) .0551(6) Uani d . 1 . . C H13A .1217 .2427 .7586 .066 Uiso calc R 1 . . H H13B .0650 .1336 .7014 .066 Uiso calc R 1 . . H C14 -.5285(3) .24455(19) .77488(16) .0568(6) Uani d . 1 . . C H14A -.6197 .1897 .7485 .068 Uiso calc R 1 . . H H14B -.5625 .2777 .8257 .068 Uiso calc R 1 . . H S1 .23480(6) .28538(4) 1.02792(3) .04502(12) Uani d . 1 . . S O5 .12665(16) .43827(11) .84374(9) .0442(3) Uani d . 1 . . O O6 .2531(2) .17314(14) 1.01633(13) .0751(5) Uani d . 1 . . O O7 .33249(19) .34340(14) 1.10364(10) .0621(4) Uani d . 1 . . O N3 .26849(19) .34809(15) .94349(11) .0441(4) Uani d . 1 . . N C15 .1320(2) .38717(14) .91010(12) .0342(4) Uani d . 1 . . C C16 -.0148(2) .36355(14) .95781(11) .0319(4) Uani d . 1 . . C C17 -.1718(2) .39502(16) .94205(13) .0396(4) Uani d . 1 . . C H17 -.1991 .4368 .8966 .047 Uiso calc R 1 . . H C18 -.2869(3) .3621(2) .99638(15) .0529(5) Uani d . 1 . . C H18 -.3929 .3826 .9875 .064 Uiso calc R 1 . . H C19 -.2466(3) .2996(2) 1.06335(16) .0654(7) Uani d . 1 . . C H19 -.3270 .2770 1.0979 .079 Uiso calc R 1 . . H C20 -.0896(3) .2698(2) 1.08022(14) .0560(6) Uani d . 1 . . C H20 -.0614 .2287 1.1259 .067 Uiso calc R 1 . . H C21 .0238(2) .30393(15) 1.02609(12) .0385(4) Uani d . 1 . . C S2 -.77522(6) -.11871(4) .71413(3) .04053(12) Uani d . 1 . . S O8 -.65194(16) .08107(11) .56522(9) .0420(3) Uani d . 1 . . O O9 -.86538(19) -.22355(13) .68494(13) .0669(5) Uani d . 1 . . O O10 -.8053(2) -.07535(15) .79606(11) .0673(5) Uani d . 1 . . O N4 -.80581(17) -.03337(13) .64174(11) .0398(4) Uani d . 1 . . N C22 -.6623(2) .00806(13) .61650(11) .0304(3) Uani d . 1 . . C C23 -.51412(19) -.04219(13) .65345(11) .0280(3) Uani d . 1 . . C C24 -.3528(2) -.02618(15) .63426(12) .0365(4) Uani d . 1 . . C H24 -.3205 .0239 .5959 .044 Uiso calc R 1 . . H C25 -.2401(2) -.08810(18) .67469(14) .0473(5) Uani d . 1 . . C H25 -.1306 -.0794 .6626 .057 Uiso calc R 1 . . H C26 -.2872(2) -.16185(18) .73207(15) .0505(5) Uani d . 1 . . C H26 -.2089 -.2017 .7581 .061 Uiso calc R 1 . . H C27 -.4484(2) -.17771(16) .75161(13) .0438(5) Uani d . 1 . . C H27 -.4806 -.2272 .7905 .053 Uiso calc R 1 . . H C28 -.5600(2) -.11663(14) .71068(11) .0311(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 Cu1 .02817(11) .02750(10) .03069(11) .00306(7) .00258(8) .00444(8) O1 .0463(8) .0368(7) .0398(8) -.0007(6) -.0089(6) .0051(6) O2 .0460(8) .0348(7) .0448(8) -.0074(6) .0006(6) .0099(6) O3 .0413(8) .0466(8) .0622(10) .0097(6) .0138(7) -.0009(7) O4 .0403(8) .0667(10) .0482(9) .0151(7) .0064(6) -.0030(7) O1W .0609(11) .0703(11) .0547(10) .0318(9) -.0041(8) -.0005(8) O2W .0512(9) .0635(10) .0561(10) .0026(8) .0165(8) .0035(8) N1 .0365(8) .0277(7) .0332(8) .0014(6) .0004(6) .0046(6) N2 .0400(8) .0271(7) .0305(8) .0021(6) .0018(6) -.0001(6) C1 .0505(11) .0284(9) .0454(11) -.0017(8) -.0059(9) .0085(8) C2 .0742(16) .0353(10) .0644(15) -.0108(10) -.0107(12) .0179(10) C3 .0799(17) .0532(13) .0563(15) -.0106(12) -.0003(12) .0304(11) C4 .0717(15) .0542(13) .0332(11) -.0039(11) -.0026(10) .0139(9) C5 .0448(10) .0363(9) .0318(9) -.0014(8) .0021(8) .0044(7) C6 .0938(19) .0315(10) .0560(14) -.0112(11) -.0260(13) .0081(10) C7 .0889(17) .0410(11) .0348(11) -.0163(11) -.0054(11) .0048(9) C8 .0619(13) .0332(9) .0392(11) .0164(9) -.0109(9) -.0047(8) C9 .120(2) .0489(14) .0489(14) .0346(14) -.0175(15) .0053(11) C10 .161(3) .0493(15) .0500(16) .0199(18) .0040(19) .0180(12) C11 .124(3) .0504(14) .0475(14) -.0185(15) .0301(15) .0059(11) C12 .0609(13) .0344(10) .0380(11) -.0087(9) .0148(9) -.0031(8) C13 .0417(11) .0622(14) .0596(14) .0256(10) -.0101(10) -.0149(11) C14 .0451(12) .0599(14) .0628(15) -.0126(10) .0247(11) -.0093(11) S1 .0386(3) .0511(3) .0461(3) .0110(2) -.0006(2) .0155(2) O5 .0368(7) .0566(8) .0384(7) .0012(6) .0033(6) .0159(6) O6 .0818(13) .0533(10) .0959(15) .0295(9) .0067(11) .0208(10) O7 .0503(9) .0800(11) .0498(9) .0034(8) -.0146(7) .0179(8) N3 .0295(8) .0612(11) .0443(10) .0103(7) .0074(7) .0140(8) C15 .0294(8) .0383(9) .0334(9) .0013(7) .0032(7) .0023(7) C16 .0284(8) .0346(9) .0308(9) .0004(7) .0033(7) -.0010(7) C17 .0316(9) .0462(10) .0393(10) .0058(8) .0012(8) -.0022(8) C18 .0321(10) .0717(15) .0540(13) .0057(10) .0089(9) -.0067(11) C19 .0488(13) .0915(19) .0560(15) -.0062(13) .0244(11) .0060(13) C20 .0530(13) .0725(15) .0421(12) -.0024(11) .0118(10) .0177(11) C21 .0347(9) .0420(10) .0370(10) -.0005(7) .0037(7) .0057(8) S2 .0297(2) .0421(3) .0535(3) .00588(18) .0123(2) .0196(2) O8 .0383(7) .0417(7) .0463(8) .0033(6) .0035(6) .0194(6) O9 .0431(8) .0493(9) .1040(14) -.0104(7) .0030(9) .0273(9) O10 .0701(11) .0868(12) .0616(11) .0334(9) .0382(9) .0282(9) N4 .0250(7) .0444(9) .0520(10) .0068(6) .0042(7) .0192(7) C22 .0278(8) .0300(8) .0323(9) .0028(6) .0014(6) .0030(7) C23 .0250(7) .0278(8) .0299(8) .0028(6) .0015(6) -.0004(6) C24 .0289(8) .0406(10) .0393(10) .0016(7) .0063(7) .0005(8) C25 .0275(9) .0588(13) .0561(13) .0114(8) .0042(8) -.0006(10) C26 .0396(11) .0588(13) .0556(13) .0247(9) -.0035(9) .0066(10) C27 .0450(11) .0438(11) .0449(11) .0149(8) .0017(9) .0135(9) C28 .0282(8) .0318(8) .0334(9) .0052(6) .0031(7) .0037(7) 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 Cu1 N1 . 1.9455(14) y Cu1 N2 . 1.9432(15) y Cu1 O1 . 2.1168(13) y Cu1 O2 . 2.1603(14) y Cu1 O3 . 2.1806(14) y Cu1 O4 . 2.1809(15) y O1 C6 . 1.402(2) ? O1 H1 . .819(16) ? O2 C7 . 1.402(2) ? O2 H2 . .812(16) ? O3 C13 . 1.407(3) ? O3 H3 . .797(16) ? O4 C14 . 1.424(3) ? O4 H4 . .788(16) ? O1W H1W1 . .796(16) ? O1W H2W1 . .801(17) ? O2W H1W2 . .818(17) ? O2W H2W2 . .809(17) ? N1 C5 . 1.338(2) ? N1 C1 . 1.342(2) ? N2 C12 . 1.339(3) ? N2 C8 . 1.351(2) ? C1 C2 . 1.375(3) ? C1 C6 . 1.510(3) ? C2 C3 . 1.379(3) ? C2 H2A . .9300 ? C3 C4 . 1.378(3) ? C3 H3A . .9300 ? C4 C5 . 1.376(3) ? C4 H4A . .9300 ? C5 C7 . 1.500(3) ? C6 H6A . .9700 ? C6 H6B . .9700 ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 C9 . 1.378(3) ? C8 C13 . 1.492(3) ? C9 C10 . 1.360(4) ? C9 H9 . .9300 ? C10 C11 . 1.360(4) ? C10 H10 . .9300 ? C11 C12 . 1.400(3) ? C11 H11 . .9300 ? C12 C14 . 1.495(3) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 H14A . .9700 ? C14 H14B . .9700 ? S1 O6 . 1.4331(17) ? S1 O7 . 1.4418(17) ? S1 N3 . 1.6153(17) ? S1 C21 . 1.7638(19) ? O5 C15 . 1.253(2) ? N3 C15 . 1.333(2) ? C15 C16 . 1.499(2) ? C16 C21 . 1.369(2) ? C16 C17 . 1.386(2) ? C17 C18 . 1.388(3) ? C17 H17 . .9300 ? C18 C19 . 1.379(3) ? C18 H18 . .9300 ? C19 C20 . 1.379(3) ? C19 H19 . .9300 ? C20 C21 . 1.379(3) ? C20 H20 . .9300 ? S2 O9 . 1.4300(16) ? S2 O10 . 1.4349(17) ? S2 N4 . 1.6219(15) ? S2 C28 . 1.7595(17) ? O8 C22 . 1.252(2) ? N4 C22 . 1.332(2) ? C22 C23 . 1.502(2) ? C23 C24 . 1.378(2) ? C23 C28 . 1.379(2) ? C24 C25 . 1.395(3) ? C24 H24 . .9300 ? C25 C26 . 1.378(3) ? C25 H25 . .9300 ? C26 C27 . 1.379(3) ? C26 H26 . .9300 ? C27 C28 . 1.385(2) ? C27 H27 . .9300 ? _cod_database_code 2012448