#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012764.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_2012764
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m338
_journal_page_last  m340
_publ_section_title
;
Mixed cobalt(III) complexes with aromatic amino acids and diamines. III.
Absolute structure of
\L-trans(O)-(1,2-diaminoethane-\k^2^N,N)bis(S-tyrosinato)cobalt(III) chloride
tetrahydrate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Bogdanovi\'c, Goran A.'
  'Miodragovi\'c, Djenana U.'
  'Malinar, Mijat J.'
_chemical_formula_moiety  'C20 H28 Co N4 O6 1+, Cl 1+, 4H2 O'
_chemical_formula_sum  'C20 H36 Cl Co N4 O10'
_chemical_formula_iupac  '[Co (C9 H10 N O3)2 (C2 H8 N2)] Cl, 4H2 O'
_chemical_formula_weight  586.91
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.232(3)
_cell_length_b  15.348(5)
_cell_length_c  10.539(3)
_cell_angle_alpha  90.00
_cell_angle_beta  94.50(2)
_cell_angle_gamma  90.00
_cell_volume  1327.4(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.468
_diffrn_ambient_temperature  293(3)
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
  Co 0.36432(4) -0.184147(19) 0.56184(3) 0.02179(8) Uani d . 1 . . Co
  N3 0.2004(2) -0.1885(2) 0.41807(19) 0.0283(4) Uani d . 1 . . N
  H1N3 0.1008 -0.1957 0.4462 0.034 Uiso calc R 1 . . H
  H2N3 0.2007 -0.1383 0.3741 0.034 Uiso calc R 1 . . H
  N4 0.4974(3) -0.25376(16) 0.4539(2) 0.0296(5) Uani d . 1 . . N
  H1N4 0.5967 -0.2295 0.4521 0.035 Uiso calc R 1 . . H
  H2N4 0.5099 -0.3079 0.4861 0.035 Uiso calc R 1 . . H
  C19 0.2381(4) -0.2619(2) 0.3353(3) 0.0386(7) Uani d . 1 . . C
  H19A 0.1787 -0.2562 0.2526 0.046 Uiso calc R 1 . . H
  H19B 0.2085 -0.3167 0.3730 0.046 Uiso calc R 1 . . H
  C20 0.4174(4) -0.2583(2) 0.3229(3) 0.0371(7) Uani d . 1 . . C
  H20A 0.4529 -0.3098 0.2796 0.044 Uiso calc R 1 . . H
  H20B 0.4447 -0.2073 0.2745 0.044 Uiso calc R 1 . . H
  O1 0.4563(2) -0.08050(13) 0.50342(19) 0.0281(4) Uani d . 1 . . O
  O2 0.4296(3) 0.06246(14) 0.4927(2) 0.0437(6) Uani d . 1 . . O
  N1 0.2256(3) -0.10611(15) 0.6532(2) 0.0254(5) Uani d . 1 . . N
  H1N1 0.1238 -0.1276 0.6510 0.031 Uiso calc R 1 . . H
  H2N1 0.2646 -0.1016 0.7352 0.031 Uiso calc R 1 . . H
  C1 0.3811(4) -0.00906(18) 0.5258(3) 0.0285(6) Uani d . 1 . . C
  C2 0.2236(3) -0.01889(18) 0.5917(3) 0.0271(6) Uani d . 1 . . C
  H2 0.1328 -0.0179 0.5258 0.032 Uiso calc R 1 . . H
  C3 0.1990(4) 0.0564(2) 0.6832(3) 0.0356(7) Uani d . 1 . . C
  H3A 0.2950 0.0610 0.7424 0.043 Uiso calc R 1 . . H
  H3B 0.1903 0.1102 0.6346 0.043 Uiso calc R 1 . . H
  C4 0.0507(4) 0.0483(2) 0.7588(3) 0.0334(6) Uani d . 1 . . C
  C5 -0.0999(4) 0.0209(2) 0.7060(3) 0.0362(7) Uani d . 1 . . C
  H5 -0.1103 0.0027 0.6216 0.043 Uiso calc R 1 . . H
  C6 -0.2358(4) 0.0198(2) 0.7758(3) 0.0372(7) Uani d . 1 . . C
  H6 -0.3359 0.0012 0.7384 0.045 Uiso calc R 1 . . H
  C7 -0.2214(4) 0.0465(2) 0.9014(3) 0.0378(7) Uani d . 1 . . C
  O3 -0.3595(3) 0.04689(19) 0.9668(2) 0.0509(7) Uani d . 1 . . O
  H1O3 -0.3548 0.0891 1.0193 0.076 Uiso d R 1 . . H
  C8 -0.0729(5) 0.0721(2) 0.9562(3) 0.0465(8) Uani d . 1 . . C
  H8 -0.0628 0.0895 1.0410 0.056 Uiso calc R 1 . . H
  C9 0.0628(4) 0.0724(2) 0.8858(3) 0.0438(8) Uani d . 1 . . C
  H9 0.1634 0.0890 0.9246 0.053 Uiso calc R 1 . . H
  O4 0.2741(2) -0.28452(13) 0.6334(2) 0.0293(4) Uani d . 1 . . O
  O5 0.3062(3) -0.38214(15) 0.7868(2) 0.0403(5) Uani d . 1 . . O
  N2 0.5316(3) -0.19277(19) 0.7042(2) 0.0270(5) Uani d . 1 . . N
  H1N2 0.6305 -0.1827 0.6764 0.032 Uiso calc R 1 . . H
  H2N2 0.5132 -0.1525 0.7635 0.032 Uiso calc R 1 . . H
  C10 0.3574(4) -0.31985(18) 0.7274(3) 0.0292(6) Uani d . 1 . . C
  C11 0.5269(3) -0.28214(19) 0.7612(3) 0.0306(6) Uani d . 1 . . C
  H11 0.6056 -0.3184 0.7202 0.037 Uiso calc R 1 . . H
  C12 0.5732(4) -0.2835(2) 0.9042(3) 0.0404(7) Uani d . 1 . . C
  H12A 0.4867 -0.2559 0.9470 0.048 Uiso calc R 1 . . H
  H12B 0.5799 -0.3437 0.9322 0.048 Uiso calc R 1 . . H
  C13 0.7325(4) -0.2387(2) 0.9457(3) 0.0354(7) Uani d . 1 . . C
  C14 0.8717(4) -0.2525(2) 0.8825(3) 0.0420(7) Uani d . 1 . . C
  H14 0.8661 -0.2885 0.8113 0.050 Uiso calc R 1 . . H
  C15 1.0184(4) -0.2142(2) 0.9230(3) 0.0441(8) Uani d . 1 . . C
  H15 1.1101 -0.2243 0.8789 0.053 Uiso calc R 1 . . H
  C16 1.0291(4) -0.1612(2) 1.0282(3) 0.0407(8) Uani d . 1 . . C
  O6 1.1780(3) -0.1256(2) 1.0665(3) 0.0553(7) Uani d . 1 . . O
  H1O6 1.2108 -0.1462 1.1389 0.083 Uiso d R 1 . . H
  C17 0.8917(5) -0.1464(3) 1.0930(3) 0.0503(9) Uani d . 1 . . C
  H17 0.8976 -0.1107 1.1645 0.060 Uiso calc R 1 . . H
  C18 0.7455(4) -0.1852(3) 1.0508(3) 0.0454(7) Uani d . 1 . . C
  H18 0.6536 -0.1747 1.0946 0.055 Uiso calc R 1 . . H
  Cl -0.13650(9) -0.19990(7) 0.54624(9) 0.0531(3) Uani d . 1 . . Cl
  O1W 0.4064(3) -0.0795(2) 0.9008(2) 0.0504(6) Uani d . 1 . . O
  H11W 0.4627 -0.0351 0.9241 0.076 Uiso d R 1 . . H
  H21W 0.3531 -0.0950 0.9629 0.076 Uiso d R 1 . . H
  O2W -0.0286(4) -0.3968(2) 0.6341(3) 0.0707(9) Uani d . 1 . . O
  H12W -0.0810 -0.3493 0.6229 0.106 Uiso d R 1 . . H
  H22W 0.0546 -0.3939 0.5914 0.106 Uiso d R 1 . . H
  O3W -0.2111(4) -0.5173(2) 0.7437(3) 0.0681(8) Uani d . 1 . . O
  H13W -0.1500 -0.4794 0.7127 0.102 Uiso d R 1 . . H
  H23W -0.2230 -0.5029 0.8203 0.102 Uiso d R 1 . . H
  O4W 0.4509(5) -0.5448(2) 0.7442(3) 0.0788(10) Uani d . 1 . . O
  H14W 0.4313 -0.5735 0.6757 0.118 Uiso d R 1 . . H
  H24W 0.5242 -0.5075 0.7315 0.118 Uiso d 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
  Co 0.02055(14) 0.01730(15) 0.02802(15) -0.00076(16) 0.00508(11) 0.00091(16)
  N3 0.0253(10) 0.0263(11) 0.0336(10) -0.0029(13) 0.0043(8) 0.0013(13)
  N4 0.0272(11) 0.0243(12) 0.0381(13) 0.0019(10) 0.0087(10) -0.0018(10)
  C19 0.0436(17) 0.0340(17) 0.0374(16) -0.0019(14) -0.0019(13) -0.0082(13)
  C20 0.0468(18) 0.0314(16) 0.0344(15) 0.0015(14) 0.0120(13) -0.0054(12)
  O1 0.0272(10) 0.0209(10) 0.0374(11) -0.0014(8) 0.0104(8) 0.0028(8)
  O2 0.0558(14) 0.0208(10) 0.0572(14) -0.0083(11) 0.0209(12) 0.0011(9)
  N1 0.0234(11) 0.0244(13) 0.0291(12) 0.0009(9) 0.0062(9) 0.0009(9)
  C1 0.0336(14) 0.0216(14) 0.0306(13) -0.0003(12) 0.0052(11) -0.0012(11)
  C2 0.0282(13) 0.0204(13) 0.0331(14) 0.0044(11) 0.0057(11) 0.0016(11)
  C3 0.0387(16) 0.0229(14) 0.0460(17) 0.0009(13) 0.0092(13) -0.0060(12)
  C4 0.0376(16) 0.0228(14) 0.0405(16) 0.0071(12) 0.0080(12) -0.0026(12)
  C5 0.0447(17) 0.0313(15) 0.0327(15) 0.0060(14) 0.0048(13) -0.0066(12)
  C6 0.0356(16) 0.0367(17) 0.0391(16) -0.0006(14) 0.0023(13) -0.0083(13)
  C7 0.0415(17) 0.0317(16) 0.0421(17) 0.0003(14) 0.0146(13) -0.0054(13)
  O3 0.0470(14) 0.0568(16) 0.0515(14) -0.0098(12) 0.0206(11) -0.0214(12)
  C8 0.052(2) 0.051(2) 0.0372(17) -0.0046(17) 0.0083(15) -0.0171(15)
  C9 0.0414(18) 0.046(2) 0.0443(18) -0.0046(16) 0.0052(14) -0.0148(15)
  O4 0.0275(10) 0.0232(10) 0.0375(11) -0.0042(9) 0.0052(8) 0.0052(9)
  O5 0.0456(13) 0.0321(11) 0.0440(12) -0.0052(10) 0.0101(10) 0.0114(10)
  N2 0.0241(10) 0.0257(13) 0.0312(10) -0.0018(11) 0.0028(8) 0.0025(11)
  C10 0.0319(14) 0.0223(13) 0.0346(14) 0.0013(12) 0.0111(11) 0.0026(11)
  C11 0.0291(14) 0.0252(14) 0.0376(15) 0.0030(12) 0.0026(12) 0.0057(12)
  C12 0.0398(17) 0.0439(19) 0.0372(16) -0.0035(15) 0.0018(13) 0.0119(14)
  C13 0.0359(15) 0.0379(17) 0.0317(14) 0.0040(14) -0.0017(12) 0.0093(12)
  C14 0.0443(18) 0.0439(19) 0.0379(16) 0.0006(16) 0.0030(13) -0.0057(14)
  C15 0.0389(17) 0.050(2) 0.0445(18) -0.0009(15) 0.0098(14) -0.0033(14)
  C16 0.0381(16) 0.044(2) 0.0401(16) -0.0025(13) 0.0041(13) 0.0021(13)
  O6 0.0459(14) 0.0674(18) 0.0528(15) -0.0146(13) 0.0043(11) -0.0086(13)
  C17 0.052(2) 0.060(2) 0.0398(18) 0.0030(18) 0.0070(16) -0.0111(16)
  C18 0.0411(15) 0.0567(19) 0.0395(14) 0.004(2) 0.0093(11) 0.000(2)
  Cl 0.0273(3) 0.0690(9) 0.0643(5) -0.0078(4) 0.0120(3) -0.0044(5)
  O1W 0.0471(14) 0.0614(17) 0.0433(13) -0.0054(13) 0.0080(10) -0.0125(12)
  O2W 0.0552(17) 0.062(2) 0.096(2) -0.0185(15) 0.0097(17) -0.0191(17)
  O3W 0.076(2) 0.071(2) 0.0554(16) 0.0012(17) -0.0073(15) 0.0161(15)
  O4W 0.109(3) 0.060(2) 0.073(2) 0.0163(19) 0.0432(19) 0.0090(16)
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
  Co O1 . 1.886(2) yes
  Co O4 . 1.892(2) yes
  Co N3 . 1.950(2) yes
  Co N4 . 1.957(2) yes
  Co N1 . 1.959(2) yes
  Co N2 . 1.960(2) yes
  N3 C19 . 1.472(4) no
  N3 H1N3 . 0.9000 no
  N3 H2N3 . 0.9000 no
  N4 C20 . 1.484(4) no
  N4 H1N4 . 0.9000 no
  N4 H2N4 . 0.9000 no
  C19 C20 . 1.493(5) no
  C19 H19A . 0.9700 no
  C19 H19B . 0.9700 no
  C20 H20A . 0.9700 no
  C20 H20B . 0.9700 no
  O1 C1 . 1.290(4) yes
  O2 C1 . 1.228(4) yes
  N1 C2 . 1.487(4) yes
  N1 H1N1 . 0.9000 no
  N1 H2N1 . 0.9000 no
  C1 C2 . 1.526(4) yes
  C2 C3 . 1.529(4) no
  C2 H2 . 0.9800 no
  C3 C4 . 1.514(4) no
  C3 H3A . 0.9700 no
  C3 H3B . 0.9700 no
  C4 C9 . 1.385(4) no
  C4 C5 . 1.384(5) no
  C5 C6 . 1.386(5) no
  C5 H5 . 0.9300 no
  C6 C7 . 1.381(4) no
  C6 H6 . 0.9300 no
  C7 C8 . 1.368(5) no
  C7 O3 . 1.376(4) no
  O3 H1O3 . 0.8500 no
  C8 C9 . 1.388(5) no
  C8 H8 . 0.9300 no
  C9 H9 . 0.9300 no
  O4 C10 . 1.281(4) yes
  O5 C10 . 1.235(4) yes
  N2 C11 . 1.499(4) yes
  N2 H1N2 . 0.9000 no
  N2 H2N2 . 0.9000 no
  C10 C11 . 1.527(4) yes
  C11 C12 . 1.526(4) no
  C11 H11 . 0.9800 no
  C12 C13 . 1.515(5) no
  C12 H12A . 0.9700 no
  C12 H12B . 0.9700 no
  C13 C18 . 1.376(5) no
  C13 C14 . 1.386(5) no
  C14 C15 . 1.381(5) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.372(5) no
  C15 H15 . 0.9300 no
  C16 O6 . 1.373(4) no
  C16 C17 . 1.385(5) no
  O6 H1O6 . 0.8500 no
  C17 C18 . 1.384(5) no
  C17 H17 . 0.9300 no
  C18 H18 . 0.9300 no
  O1W H11W . 0.85 no
  O1W H21W . 0.85 no
  O2W H12W . 0.85 no
  O2W H22W . 0.85 no
  O3W H13W . 0.85 no
  O3W H23W . 0.85 no
  O4W H14W . 0.85 no
  O4W H24W . 0.85 no
_cod_database_code 2012764