#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007093.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_2007093 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 302 _journal_page_last 304 _publ_section_title ; Polymeric \m,\m'-Pyrazine-N,N'-bis(N-salicylidene-R,S-alaninato)copper(II) Tetrahydrate ; loop_ _publ_author_name 'Warda, Salam A.' _chemical_formula_sum 'C12 H15 Cu N2 O5' _chemical_formula_iupac '[Cu2 (C10 H9 N O3)2 (C4 H4 N2)] , 4H2 O' _chemical_formula_weight 330.80 _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 7.7750(5) _cell_length_b 8.1044(7) _cell_length_c 11.6240(9) _cell_angle_alpha 70.474(8) _cell_angle_beta 81.000(8) _cell_angle_gamma 89.478(8) _cell_volume 681.09(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.613 _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 .57385(4) .34553(4) .10806(3) .03337(12) Uani d . 1 . . Cu O1 .5307(2) .3637(2) -.05305(15) .0324(4) Uani d . 1 . . O N1 .3716(3) .1928(3) .19297(19) .0365(5) Uani d . 1 . . N C1 .4331(3) .2488(3) -.0764(2) .0296(5) Uani d . 1 . . C O2 .6085(3) .3219(3) .27336(16) .0429(5) Uani d . 1 . . O N2 .8265(3) .4422(3) .04212(18) .0305(5) Uani d . 1 . . N C2 .4441(4) .2534(4) -.1989(2) .0376(6) Uani d . 1 . . C H2 .5211 .3346 -.2608 .045 Uiso calc R 1 . . H C3 .3435(4) .1403(4) -.2302(3) .0426(7) Uani d . 1 . . C H3 .3522 .1475 -.3124 .051 Uiso calc R 1 . . H O3 .4733(3) .2516(3) .46613(18) .0612(6) Uani d . 1 . . O C4 .2298(4) .0162(4) -.1395(3) .0436(7) Uani d . 1 . . C H4 .1621 -.0599 -.1605 .052 Uiso calc R 1 . . H O4 .9349(4) .3167(5) -.3191(3) .0902(10) Uani d D 1 . . O H42 .859(5) .360(6) -.371(4) .108 Uiso d D 1 . . H H41 1.018(5) .403(5) -.351(4) .108 Uiso d D 1 . . H C5 .2179(4) .0067(4) -.0189(3) .0376(6) Uani d . 1 . . C H5 .1428 -.0781 .0418 .045 Uiso calc R 1 . . H O5 .7444(4) .4801(4) .4800(3) .0702(7) Uani d D 1 . . O H52 .681(5) .400(4) .467(4) .084 Uiso d D 1 . . H H51 .687(5) .575(4) .483(4) .084 Uiso d D 1 . . H C6 .3165(3) .1222(3) .0158(2) .0311(6) Uani d . 1 . . C C7 .2905(4) .1011(4) .1453(2) .0362(6) Uani d . 1 . . C H7 .2092 .0149 .1982 .043 Uiso calc R 1 . . H C8 .3372(5) .1539(5) .3282(3) .0568(9) Uani d . 1 . . C H8 .3516 .0281 .3665 .068 Uiso calc R 1 . . H C9 .4824(4) .2496(4) .3595(2) .0412(7) Uani d . 1 . . C C10 .1617(6) .1890(9) .3767(4) .1083(19) Uani d . 1 . . C H10A .0783 .1244 .3536 .162 Uiso calc R 1 . . H H10B .1436 .3121 .3432 .162 Uiso calc R 1 . . H H10C .1476 .1537 .4652 .162 Uiso calc R 1 . . H C11 .9067(3) .4483(3) -.0696(2) .0337(6) Uani d . 1 . . C H11 .8447 .4134 -.1204 .040 Uiso calc R 1 . . H C12 .9214(3) .4950(4) .1115(2) .0349(6) Uani d . 1 . . C H12 .8698 .4933 .1897 .042 Uiso calc R 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 .02837(19) .0435(2) .02586(16) -.00882(14) -.00179(12) -.00949(12) O1 .0291(10) .0369(9) .0282(8) -.0092(8) -.0020(8) -.0080(7) N1 .0316(13) .0487(13) .0264(10) -.0066(11) .0002(10) -.0109(10) C1 .0250(14) .0335(13) .0305(12) .0020(11) -.0040(11) -.0112(10) O2 .0385(12) .0596(12) .0278(9) -.0134(10) -.0031(9) -.0116(9) N2 .0268(12) .0336(11) .0292(10) -.0025(10) -.0032(9) -.0088(9) C2 .0387(16) .0418(15) .0317(13) -.0005(13) -.0025(12) -.0128(11) C3 .0502(19) .0466(16) .0368(14) .0050(15) -.0121(14) -.0195(13) O3 .0612(15) .0949(17) .0283(10) -.0191(14) .0020(10) -.0252(11) C4 .0444(18) .0452(16) .0503(17) -.0015(14) -.0135(15) -.0251(14) O4 .068(2) .125(3) .0649(18) -.0008(19) -.0138(16) -.0145(18) C5 .0302(15) .0368(14) .0438(15) -.0047(12) -.0035(12) -.0117(12) O5 .0573(17) .0828(19) .0798(18) -.0029(15) -.0234(14) -.0340(16) C6 .0251(14) .0348(13) .0322(12) .0005(11) -.0047(11) -.0097(10) C7 .0280(15) .0427(15) .0323(13) -.0082(13) -.0010(12) -.0066(11) C8 .051(2) .085(2) .0284(14) -.0231(19) .0051(14) -.0157(15) C9 .0389(17) .0532(17) .0312(14) -.0045(15) -.0037(13) -.0145(12) C10 .056(3) .209(6) .072(3) -.033(3) .018(2) -.074(3) C11 .0309(15) .0391(14) .0319(13) -.0039(12) -.0048(11) -.0129(11) C12 .0294(15) .0446(15) .0317(13) -.0065(12) -.0029(11) -.0147(11) 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 . 1.9113(17) y Cu N1 . 1.927(2) y Cu O2 . 1.9277(18) y Cu N2 . 2.053(2) y Cu O1 2_665 2.3961(17) y O1 C1 . 1.328(3) ? O1 Cu 2_665 2.3961(17) ? N1 C7 . 1.285(4) ? N1 C8 . 1.477(3) ? C1 C2 . 1.401(3) ? C1 C6 . 1.415(4) ? O2 C9 . 1.272(3) ? N2 C11 . 1.335(3) ? N2 C12 . 1.342(3) ? C2 C3 . 1.381(4) ? C2 H2 . .9300 ? C3 C4 . 1.386(4) ? C3 H3 . .9300 ? O3 C9 . 1.236(3) ? C4 C5 . 1.366(4) ? C4 H4 . .9300 ? O4 H42 . .892(10) ? O4 H41 . .895(10) ? C5 C6 . 1.411(4) ? C5 H5 . .9300 ? O5 H52 . .893(10) ? O5 H51 . .896(10) ? C6 C7 . 1.438(4) ? C7 H7 . .9300 ? C8 C10 . 1.455(5) ? C8 C9 . 1.530(5) ? C8 H8 . .9800 ? C10 H10A . .9600 ? C10 H10B . .9600 ? C10 H10C . .9600 ? C11 C12 2_765 1.375(4) ? C11 H11 . .9300 ? C12 C11 2_765 1.375(4) ? C12 H12 . .9300 ?