#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006505.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_2006505 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1186 _journal_page_last 1188 _publ_section_title ; Monomeric (Pyrazine-N)(N-salicylidene-\a-amino-2-methylpropanoato-O,N,O')copper(II) ; loop_ _publ_author_name 'Warda, Salam A.' _chemical_formula_sum 'C15 H15 Cu N3 O3' _chemical_formula_analytical 'C11H11NO3 Cu(II) C4H4N2' _chemical_formula_iupac '[Cu (C4 H4 N2) (C11 H11 N O3)]' _chemical_formula_weight 348.84 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 12.7240(4) _cell_length_b 6.7030(5) _cell_length_c 16.8484(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1437.00(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.612 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0263 _refine_ls_wR_factor_obs .0779 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu .41220(2) .2500 .429551(17) .03767(14) Uani d S 1 . Cu O1 .48653(13) .2500 .52604(11) .0467(5) Uani d S 1 . O N1 .53630(15) .2500 .36423(12) .0378(5) Uani d S 1 . N C1 .58869(17) .2500 .53476(17) .0386(6) Uani d S 1 . C N2 .27490(16) .2500 .49067(13) .0409(5) Uani d S 1 . N O2 .33900(14) .2500 .32988(11) .0502(5) Uani d S 1 . O C2 .6307(2) .2500 .61258(16) .0467(6) Uani d S 1 . C H2 .5831 .2500 .6534 .056 Uiso d SR 1 . H N3 .08450(19) .2500 .57191(17) .0727(11) Uani d S 1 . N C3 .7363(2) .2500 .62682(18) .0518(7) Uani d S 1 . C H3 .7650 .2500 .6797 .062 Uiso d SR 1 . H O3 .35974(18) .2500 .20051(14) .1018(12) Uani d S 1 . O C4 .8075(2) .2500 .56476(17) .0491(7) Uani d S 1 . C H4 .8766 .2500 .5729 .059 Uiso d SR 1 . H C5 .77047(19) .2500 .48833(18) .0455(6) Uani d S 1 . C H5 .8183 .2500 .4429 .055 Uiso d SR 1 . H C6 .66164(18) .2500 .47180(15) .0387(5) Uani d S 1 . C C7 .63115(19) .2500 .38929(15) .0403(6) Uani d S 1 . C H7 .6891 .2500 .3489 .048 Uiso d SR 1 . H C8 .5157(2) .2500 .27742(15) .0432(6) Uani d S 1 . C C9 .3954(2) .2500 .26703(18) .0547(8) Uani d S 1 . C C10 .56147(17) .0633(3) .23918(12) .0556(5) Uani d . 1 . C H10C .6374 .0643 .2414 .083 Uiso d R 1 . H H10B .5418 .0548 .1886 .083 Uiso d R 1 . H H10A .5383 -.0507 .2672 .083 Uiso d R 1 . H C12 .1833(2) .2500 .45291(18) .0515(7) Uani d S 1 . C H12 .1877 .2500 .3965 .062 Uiso d SR 1 . H C13 .0894(2) .2500 .4933(2) .0665(10) Uani d S 1 . C H13 .0274 .2500 .4654 .080 Uiso d SR 1 . H C14 .1756(2) .2500 .60890(19) .0687(10) Uani d S 1 . C H14 .1723 .2500 .6639 .082 Uiso d SR 1 . H C15 .2706(2) .2500 .56971(16) .0524(7) Uani d S 1 . C H15 .3388 .2500 .5980 .063 Uiso d SR 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 .02239(19) .0505(2) .0401(2) .000 .00321(11) .000 O1 .0233(8) .0740(13) .0427(10) .000 .0036(7) .000 N1 .0271(10) .0478(11) .0384(10) .000 .0028(8) .000 C1 .0302(13) .0420(13) .0436(14) .000 -.0002(10) .000 N2 .0274(10) .0484(12) .0470(12) .000 .0041(9) .000 O2 .0271(8) .0781(13) .0455(10) .000 .0008(8) .000 C2 .0324(13) .0655(18) .0423(14) .000 .0035(11) .000 N3 .0300(14) .123(3) .0654(19) .000 .0109(11) .000 C3 .0394(14) .0696(19) .0465(14) .000 -.0070(12) .000 O3 .0420(12) .217(4) .0468(12) .000 -.0091(10) .000 C4 .0241(12) .0652(18) .0579(17) .000 -.0038(11) .000 C5 .0253(11) .0593(16) .0520(15) .000 .0029(11) .000 C6 .0247(11) .0470(13) .0444(13) .000 .0001(10) .000 C7 .0284(12) .0532(15) .0393(13) .000 .0063(10) .000 C8 .0332(13) .0601(16) .0364(12) .000 .0025(10) .000 C9 .0323(14) .086(2) .0461(15) .000 -.0017(11) .000 C10 .0529(11) .0631(13) .0507(10) .0000(11) .0068(9) -.0098(10) C12 .0310(13) .0730(19) .0506(15) .000 .0019(12) .000 C13 .0253(13) .108(3) .066(2) .000 .0036(12) .000 C14 .0401(16) .118(3) .0474(17) .000 .0114(13) .000 C15 .0302(14) .080(2) .0465(15) .000 .0033(11) .000 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 . 1.8808(18) y Cu O2 . 1.9204(18) y Cu N1 . 1.925(2) y Cu N2 . 2.028(2) y O1 C1 . 1.308(3) ? N1 C7 . 1.279(3) ? N1 C8 . 1.486(3) ? C1 C6 . 1.410(4) ? C1 C2 . 1.416(4) ? N2 C12 . 1.328(4) ? N2 C15 . 1.333(3) ? O2 C9 . 1.279(3) ? C2 C3 . 1.366(4) ? C2 H2 . .9158 ? N3 C14 . 1.316(4) ? N3 C13 . 1.327(4) ? C3 C4 . 1.384(4) ? C3 H3 . .9636 ? O3 C9 . 1.209(4) ? C4 C5 . 1.371(4) ? C4 H4 . .8893 ? C5 C6 . 1.413(3) ? C5 H5 . .9784 ? C6 C7 . 1.443(4) ? C7 H7 . 1.0034 ? C8 C10 7_565 1.523(3) ? C8 C10 . 1.523(3) ? C8 C9 . 1.540(4) ? C10 H10C . .9673 ? C10 H10B . .8902 ? C10 H10A . .9450 ? C12 C13 . 1.374(4) ? C12 H12 . .9527 ? C13 H13 . .9184 ? C14 C15 . 1.377(4) ? C14 H14 . .9273 ? C15 H15 . .9902 ?