#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010540.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_2010540 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 19 _journal_page_last 21 _publ_section_title ; Bis(\m-succinato-O,O':O'',O''')bis- [bis(2-amino-1,3-benzothiazole-N^3^)copper(II)] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name "Siero\'n, Les\/law" 'Bukowska-Strzy\.zewska, Maria' _chemical_formula_moiety 'C36 H32 Cu2 N8 O8 S4' _chemical_formula_sum 'C36 H32 Cu2 N8 O8 S4' _chemical_formula_structural '(Cu (C4 H4 O4) (C7 H6 N2 S)2)2' _chemical_formula_iupac '[Cu2 (C4 H4 O4)2 (C7 H6 N2 S)4]' _chemical_formula_weight 960.08 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z -1/2+x,-1/2-y,-1/2+z _cell_length_a 9.239(2) _cell_length_b 15.643(3) _cell_length_c 13.859(3) _cell_angle_alpha 90 _cell_angle_beta 102.37(2) _cell_angle_gamma 90 _cell_volume 1956.5(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.630 _diffrn_ambient_temperature 293(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 .21597(5) .14174(3) .44318(3) .02887(14) Uani d . 1 . . Cu S1 .02645(13) .40288(7) .34243(9) .0489(3) Uani d . 1 . . S O1 .2069(3) .02104(17) .4075(2) .0399(7) Uani d . 1 . . O O2 -.0109(3) .06109(18) .3208(2) .0461(7) Uani d . 1 . . O N1 .1651(3) .26506(19) .4161(2) .0318(7) Uani d . 1 . . N N2 -.0472(4) .2410(3) .2925(3) .0454(10) Uani d . 1 . . N C1 .0489(4) .2918(2) .3505(3) .0333(9) Uani d . 1 . . C C2 .1844(5) .4141(3) .4372(3) .0405(10) Uani d . 1 . . C C3 .2447(6) .4886(3) .4831(4) .0529(13) Uani d . 1 . . C C4 .3697(6) .4822(3) .5565(4) .0518(12) Uani d . 1 . . C C5 .4345(5) .4032(3) .5834(3) .0450(11) Uani d . 1 . . C C6 .3734(5) .3291(3) .5383(3) .0378(10) Uani d . 1 . . C C7 .2453(4) .3341(2) .4656(3) .0324(9) Uani d . 1 . . C C8 .0815(4) .0057(2) .3494(3) .0330(9) Uani d . 1 . . C C9 .0591(4) -.0856(3) .3135(3) .0355(9) Uani d . 1 . . C S11 .67702(13) .09556(8) .39673(10) .0548(3) Uani d . 1 . . S O11 .0856(3) .12443(17) .53640(18) .0365(6) Uani d . 1 . . O O12 .3021(3) .14884(18) .6353(2) .0403(7) Uani d . 1 . . O N11 .4114(3) .1470(2) .4028(2) .0332(7) Uani d . 1 . . N N12 .5517(5) .0973(3) .5535(3) .0492(10) Uani d . 1 . . N C11 .5323(4) .1145(2) .4575(3) .0377(10) Uani d . 1 . . C C12 .5644(5) .1335(3) .2882(3) .0453(11) Uani d . 1 . . C C13 .5944(6) .1410(3) .1945(4) .0558(13) Uani d . 1 . . C C14 .4876(7) .1733(3) .1196(4) .0596(15) Uani d . 1 . . C C15 .3510(6) .1987(3) .1360(4) .0519(13) Uani d . 1 . . C C16 .3191(5) .1913(3) .2280(3) .0408(10) Uani d . 1 . . C C17 .4249(5) .1591(2) .3050(3) .0389(10) Uani d . 1 . . C C18 .1670(4) .1302(2) .6214(3) .0307(8) Uani d . 1 . . C C19 .1000(5) .1146(3) .7098(3) .0360(9) Uani d . 1 . . C H3 .201(6) .534(4) .469(4) .09(2) Uiso d . 1 . . H H4 .408(4) .528(3) .586(3) .043(12) Uiso d . 1 . . H H5 .516(5) .402(3) .632(3) .053(14) Uiso d . 1 . . H H6 .416(4) .278(2) .553(3) .030(10) Uiso d . 1 . . H H13 .689(6) .121(3) .188(4) .071(16) Uiso d . 1 . . H H14 .508(5) .179(3) .059(4) .067(15) Uiso d . 1 . . H H15 .284(5) .218(3) .090(4) .057(16) Uiso d . 1 . . H H16 .229(4) .207(2) .238(3) .025(10) Uiso d . 1 . . H H21 -.041(5) .188(3) .301(4) .057(15) Uiso d . 1 . . H H22 -.108(5) .264(3) .250(3) .040(13) Uiso d . 1 . . H H81 .120(4) -.123(2) .364(3) .033(10) Uiso d . 1 . . H H82 .096(4) -.084(2) .253(3) .037(11) Uiso d . 1 . . H H121 .477(6) .100(3) .579(3) .056(15) Uiso d . 1 . . H H122 .620(6) .067(3) .581(4) .061(16) Uiso d . 1 . . H H191 .163(4) .079(2) .746(3) .019(9) Uiso d . 1 . . H H192 .115(5) .166(3) .745(3) .049(13) Uiso d . 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 .0257(2) .0294(2) .0318(2) .0018(2) .00677(17) .0019(2) S1 .0522(7) .0339(6) .0553(7) .0111(5) -.0003(6) .0072(5) O1 .0253(14) .0327(15) .0606(19) -.0008(12) .0069(13) -.0077(13) O2 .0544(19) .0363(16) .0424(17) .0082(14) -.0011(14) .0051(13) N1 .0306(18) .0306(17) .0347(18) .0026(14) .0083(14) .0033(14) N2 .042(2) .041(2) .046(2) .0055(19) -.0083(18) .0049(19) C1 .033(2) .031(2) .036(2) .0044(17) .0086(18) .0011(17) C2 .044(3) .035(2) .042(2) .0038(19) .010(2) -.0003(19) C3 .069(4) .032(3) .058(3) -.002(2) .013(3) -.001(2) C4 .067(3) .043(3) .047(3) -.009(3) .014(2) -.013(2) C5 .049(3) .049(3) .038(2) -.012(2) .009(2) -.005(2) C6 .041(2) .037(2) .036(2) .0031(19) .0095(19) .0007(18) C7 .036(2) .033(2) .031(2) -.0002(17) .0129(17) .0024(16) C8 .037(2) .030(2) .035(2) -.0038(18) .0152(19) .0026(17) C9 .034(2) .039(2) .036(2) -.0010(18) .0139(19) -.0002(19) S11 .0350(6) .0591(8) .0765(9) .0064(5) .0255(6) -.0020(6) O11 .0353(15) .0439(17) .0301(14) -.0045(12) .0063(12) .0000(12) O12 .0338(15) .0427(16) .0447(16) -.0085(13) .0092(12) -.0041(14) N11 .0246(16) .0314(17) .0474(19) .0001(14) .0162(14) -.0049(15) N12 .033(2) .056(3) .059(3) .010(2) .011(2) .009(2) C11 .025(2) .033(2) .058(3) .0009(17) .0162(19) -.0025(19) C12 .044(2) .039(2) .061(3) -.009(2) .029(2) -.012(2) C13 .055(3) .052(3) .071(3) -.011(3) .037(3) -.011(3) C14 .081(4) .053(3) .058(3) -.025(3) .047(3) -.018(3) C15 .066(4) .049(3) .044(3) -.016(3) .017(3) -.008(2) C16 .037(2) .041(2) .048(3) -.002(2) .018(2) -.005(2) C17 .042(2) .031(2) .048(2) -.0073(18) .019(2) -.0063(18) C18 .030(2) .0248(19) .037(2) -.0012(16) .0063(16) -.0020(16) C19 .035(2) .040(2) .033(2) -.0070(19) .0048(18) .0003(19) 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 O1 . 1.949(3) y Cu O2 . 2.709(3) y Cu O11 . 1.965(3) y Cu O12 . 2.613(3) y Cu N1 . 2.002(3) y Cu N11 . 2.004(3) y O1 C8 . 1.284(5) y O2 C8 . 1.221(4) y S1 C1 . 1.751(4) y S1 C2 . 1.750(4) y N1 C1 . 1.317(5) y N1 C7 . 1.403(5) y N2 C1 . 1.327(5) y N2 H21 . .84(5) ? N2 H22 . .81(4) ? C2 C3 . 1.385(6) ? C2 C7 . 1.394(5) ? C3 C4 . 1.370(7) ? C3 H3 . .82(6) ? C4 C5 . 1.389(7) ? C4 H4 . .86(4) ? C5 C6 . 1.379(6) ? C5 H5 . .89(4) ? C6 C7 . 1.383(5) ? C6 H6 . .90(4) ? C8 C9 . 1.512(5) ? C9 C19 3_556 1.506(5) ? C9 H81 . .98(4) ? C9 H82 . .98(4) ? O11 C18 . 1.258(4) y O12 C18 . 1.255(4) y S11 C11 . 1.751(4) y S11 C12 . 1.740(5) y N11 C11 . 1.310(5) y N11 C17 . 1.400(5) y N12 C11 . 1.331(6) y N12 H121 . .84(5) ? N12 H122 . .82(5) ? C12 C13 . 1.390(6) ? C12 C17 . 1.416(6) ? C13 C14 . 1.366(8) ? C13 H13 . .95(5) ? C14 C15 . 1.388(7) ? C14 H14 . .91(5) ? C15 C16 . 1.374(6) ? C15 H15 . .85(5) ? C16 C17 . 1.378(6) ? C16 H16 . .90(4) ? C18 C19 . 1.506(5) ? C19 C9 3_556 1.506(5) ? C19 H191 . .88(3) ? C19 H192 . .94(4) ?