data_2007092
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  304
_journal_page_last  306
_publ_section_title
;
Dimeric (Imidazole-N^3^)(N-salicylidene-rac-alaninato-O,N,O')copper(II)
;
loop_
_publ_author_name
  'Warda, Salam A.'
_chemical_formula_moiety  'C13 H13 Cu N3 O3'
_chemical_formula_sum  'C13 H13 Cu N3 O3'
_chemical_formula_iupac  '[Cu (C10 H9 N O3) (C3 H4 N2)]'
_chemical_formula_weight  322.80
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.9688(9)
_cell_length_b  9.9716(10)
_cell_length_c  17.2571(13)
_cell_angle_alpha  90.00
_cell_angle_beta  98.592(9)
_cell_angle_gamma  90.00
_cell_volume  1355.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.581
_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  .11917(6)  .37113(4)  .97836(2)  .03790(17) Uani d . 1 . . Cu
  O1  .1733(3)  .5319(2) 1.03924(13)  .0417(6) Uani d . 1 . . O
  C1  .2854(5)  .6223(4) 1.02596(19)  .0388(8) Uani d . 1 . . C
  N1  .2180(4)  .4386(3)  .89033(15)  .0391(7) Uani d . 1 . . N
  O2  .0689(3)  .2135(2)  .91055(13)  .0446(7) Uani d . 1 . . O
  N2  .0751(4)  .2691(3) 1.07067(15)  .0381(7) Uani d . 1 . . N
  C2  .3315(5)  .7239(4) 1.0817(2)  .0487(10) Uani d . 1 . . C
  H2  .2817  .7245 1.1271  .058 Uiso calc R 1 . . H
  O3  .1002(5)  .1289(3)  .79495(16)  .0715(10) Uani d . 1 . . O
  N3  .0047(5)  .1062(3) 1.14399(18)  .0558(9) Uani d . 1 . . N
  H31  -.0200  .0299 1.1688  .067 Uiso d R 1 . . H
  C3  .4460(5)  .8210(4) 1.0717(2)  .0543(11) Uani d . 1 . . C
  H3  .4712  .8870 1.1098  .065 Uiso calc R 1 . . H
  C4  .5252(6)  .8232(4) 1.0061(3)  .0553(11) Uani d . 1 . . C
  H4  .6061  .8882 1.0003  .066 Uiso calc R 1 . . H
  C5  .4828(5)  .7278(4)  .9495(2)  .0469(10) Uani d . 1 . . C
  H5  .5347  .7299  .9047  .056 Uiso calc R 1 . . H
  C6  .3642(5)  .6277(4)  .9569(2)  .0371(8) Uani d . 1 . . C
  C7  .3219(5)  .5365(4)  .8929(2)  .0414(9) Uani d . 1 . . C
  H7  .3750  .5499  .8491  .050 Uiso calc R 1 . . H
  C8  .1871(6)  .3539(4)  .8207(2)  .0497(10) Uani d . 1 . . C
  H8  .2959  .3363  .8026  .060 Uiso calc R 1 . . H
  C9  .1135(5)  .2212(4)  .8431(2)  .0453(10) Uani d . 1 . . C
  C10  .0715(8)  .4207(5)  .7560(3)  .0893(19) Uani d . 1 . . C
  H10A  .1207  .5041  .7430  .134 Uiso calc R 1 . . H
  H10B  -.0362  .4375  .7727  .134 Uiso calc R 1 . . H
  H10C  .0558  .3634  .7108  .134 Uiso calc R 1 . . H
  C11  .0013(6)  .1512(4) 1.0713(2)  .0479(10) Uani d . 1 . . C
  H11  -.0471  .1052 1.0266  .058 Uiso calc R 1 . . H
  C12  .0890(7)  .1983(5) 1.1927(2)  .0708(14) Uani d . 1 . . C
  H12  .1140  .1926 1.2470  .085 Uiso calc R 1 . . H
  C13  .1294(6)  .2991(5) 1.1477(2)  .0580(12) Uani d . 1 . . C
  H13  .1856  .3773 1.1659  .070 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  .0503(3)  .0356(3)  .0290(2)  -.0087(2)  .00988(17)  -.0003(2)
  O1  .0556(17)  .0388(14)  .0314(12)  -.0115(13)  .0084(11)  -.0034(11)
  C1  .044(2)  .0332(19)  .0375(18)  -.0017(19)  .0004(15)  .0053(16)
  N1  .051(2)  .0362(17)  .0308(15)  -.0043(16)  .0085(13)  .0013(13)
  O2  .0651(19)  .0361(15)  .0353(13)  -.0117(13)  .0164(12)  -.0034(11)
  N2  .0438(19)  .0398(18)  .0314(15)  -.0053(15)  .0084(13)  .0002(13)
  C2  .053(3)  .047(2)  .043(2)  -.008(2)  -.0006(18)  -.0063(18)
  O3  .134(3)  .0425(16)  .0443(15)  -.0248(19)  .0345(17)  -.0117(13)
  N3  .081(3)  .048(2)  .0415(17)  -.0053(19)  .0181(17)  .0146(16)
  C3  .059(3)  .044(2)  .054(3)  -.009(2)  -.011(2)  -.0045(19)
  C4  .050(3)  .037(2)  .075(3)  -.015(2)  -.005(2)  .006(2)
  C5  .043(2)  .040(2)  .057(2)  -.0026(19)  .0058(19)  .0151(19)
  C6  .039(2)  .0322(19)  .0389(17)  -.0018(18)  .0032(15)  .0067(17)
  C7  .052(2)  .036(2)  .0387(19)  -.0027(19)  .0159(17)  .0091(17)
  C8  .073(3)  .045(2)  .0333(18)  -.012(2)  .0165(19)  -.0064(17)
  C9  .058(3)  .042(2)  .037(2)  .000(2)  .0116(18)  .0000(18)
  C10  .147(5)  .064(3)  .048(3)  -.022(3)  -.017(3)  .007(2)
  C11  .067(3)  .043(2)  .0351(19)  -.006(2)  .0099(18)  .0004(17)
  C12  .097(4)  .080(3)  .033(2)  -.025(3)  .004(2)  .003(2)
  C13  .080(3)  .060(3)  .036(2)  -.024(3)  .015(2)  -.007(2)
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 . 1.930(2) y
  Cu N1 . 1.933(3) y
  Cu O2 . 1.965(2) y
  Cu N2 . 1.966(3) y
  Cu O1 3_567 2.500(3) y
  O1 C1 . 1.312(4) ?
  C1 C2 . 1.407(5) ?
  C1 C6 . 1.429(5) ?
  N1 C7 . 1.277(5) y
  N1 C8 . 1.458(4) ?
  O2 C9 . 1.269(4) ?
  N2 C11 . 1.316(5) ?
  N2 C13 . 1.368(5) ?
  C2 C3 . 1.359(6) ?
  C2 H2 .  .9300 ?
  O3 C9 . 1.234(4) ?
  N3 C11 . 1.329(5) ?
  N3 C12 . 1.354(5) ?
  N3 H31 .  .9087 ?
  C3 C4 . 1.377(6) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.370(6) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.394(5) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.431(5) ?
  C7 H7 .  .9300 ?
  C8 C10 . 1.494(6) ?
  C8 C9 . 1.520(5) ?
  C8 H8 .  .9800 ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.339(6) ?
  C12 H12 .  .9300 ?
  C13 H13 .  .9300 ?