#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2015133.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_2015133
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m497
_journal_page_last  m500
_publ_section_title
;
Bis[(2-pyridyl)(2-pyridylamino)methanolato]cobalt(III) perchlorate: a
consequence of cobalt ion-assisted oxidative deamination of a tris(pyridyl)
aminal ligand
;
loop_
_publ_author_name
  'Adams, Harry'
  'Shongwe, Musa S.'
  'Al-Bahri, Ibtisam'
  'Al-Busaidi, Eiman'
  'Morris, Michael J.'
_chemical_formula_moiety  'C22 H20 Co N6 O2 +, Cl O4 -'
_chemical_formula_sum  'C22 H20 Cl Co N6 O6'
_chemical_formula_iupac  '[Co (C11 H10 N3 O)2] Cl O4'
_chemical_formula_weight  558.82
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  14.802(3)
_cell_length_b  8.6144(18)
_cell_length_c  17.832(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2273.8(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.632
_diffrn_ambient_temperature  150(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
  Co1 0.24559(5) 1.01485(6) 0.02269(6) 0.02530(17) Uani d . 1 . . Co
  N1 0.3694(3) 0.7771(6) 0.1108(2) 0.0393(10) Uani d . 1 . . N
  H1 0.4099 0.7239 0.1362 0.047 Uiso calc R 1 . . H
  N2 0.2862(2) 0.8041(4) -0.0012(2) 0.0250(8) Uani d . 1 . . N
  N3 0.1814(3) 0.9376(4) 0.1083(2) 0.0245(8) Uani d . 1 . . N
  N4 0.1840(3) 1.1709(6) -0.1290(3) 0.0391(10) Uani d . 1 . . N
  H4 0.1605 1.1982 -0.1724 0.047 Uiso calc R 1 . . H
  N5 0.3146(3) 1.0928(4) -0.0633(2) 0.0253(8) Uani d . 1 . . N
  N6 0.2040(3) 1.2228(4) 0.0433(2) 0.0260(8) Uani d . 1 . . N
  O1 0.3417(3) 1.0368(4) 0.0919(2) 0.0347(8) Uani d . 1 . . O
  O2 0.1396(3) 1.0026(4) -0.0366(2) 0.0336(9) Uani d . 1 . . O
  C1 0.3440(3) 0.7226(6) 0.0433(2) 0.0278(8) Uani d U 1 . . C
  C2 0.2595(3) 0.7382(6) -0.0671(3) 0.0312(9) Uani d U 1 . . C
  H2 0.2167 0.7925 -0.0969 0.037 Uiso calc R 1 . . H
  C3 0.2902(3) 0.6010(6) -0.0926(3) 0.0343(8) Uani d U 1 . . C
  H3 0.2710 0.5618 -0.1398 0.041 Uiso calc R 1 . . H
  C4 0.3509(4) 0.5169(6) -0.0482(3) 0.0338(8) Uani d U 1 . . C
  H4A 0.3743 0.4201 -0.0648 0.041 Uiso calc R 1 . . H
  C5 0.3762(3) 0.5777(5) 0.0205(3) 0.0314(8) Uani d U 1 . . C
  H5 0.4156 0.5207 0.0523 0.038 Uiso calc R 1 . . H
  C6 0.3340(3) 0.9183(7) 0.1442(3) 0.0366(9) Uani d U 1 . . C
  H6 0.3694 0.9449 0.1903 0.044 Uiso calc R 1 . . H
  C7 0.2348(3) 0.8920(6) 0.1647(3) 0.0330(8) Uani d U 1 . . C
  C8 0.2016(4) 0.8321(6) 0.2308(3) 0.0374(8) Uani d U 1 . . C
  H8 0.2413 0.8021 0.2700 0.045 Uiso calc R 1 . . H
  C9 0.1093(4) 0.8167(6) 0.2388(3) 0.0428(9) Uani d U 1 . . C
  H9 0.0845 0.7751 0.2836 0.051 Uiso calc R 1 . . H
  C10 0.0539(4) 0.8619(6) 0.1813(3) 0.0417(9) Uani d U 1 . . C
  H10 -0.0097 0.8509 0.1861 0.050 Uiso calc R 1 . . H
  C11 0.0904(3) 0.9238(6) 0.1160(3) 0.0364(9) Uani d U 1 . . C
  H11 0.0516 0.9565 0.0766 0.044 Uiso calc R 1 . . H
  C12 0.2746(3) 1.1519(5) -0.1246(3) 0.0259(8) Uani d U 1 . . C
  C13 0.3277(4) 1.2015(6) -0.1864(3) 0.0325(8) Uani d U 1 . . C
  H13 0.2996 1.2429 -0.2299 0.039 Uiso calc R 1 . . H
  C14 0.4196(4) 1.1894(6) -0.1827(3) 0.0373(9) Uani d U 1 . . C
  H14 0.4556 1.2220 -0.2239 0.045 Uiso calc R 1 . . H
  C15 0.4601(3) 1.1297(6) -0.1190(3) 0.0372(9) Uani d U 1 . . C
  H15 0.5240 1.1220 -0.1154 0.045 Uiso calc R 1 . . H
  C16 0.4064(3) 1.0824(6) -0.0620(3) 0.0347(9) Uani d U 1 . . C
  H16 0.4343 1.0397 -0.0187 0.042 Uiso calc R 1 . . H
  C17 0.1241(3) 1.1484(6) -0.0658(3) 0.0354(9) Uani d U 1 . . C
  H17 0.0599 1.1563 -0.0829 0.042 Uiso calc R 1 . . H
  C18 0.1435(3) 1.2756(6) -0.0067(3) 0.0334(8) Uani d U 1 . . C
  C19 0.1046(4) 1.4184(6) -0.0006(3) 0.0375(9) Uani d U 1 . . C
  H19 0.0625 1.4535 -0.0371 0.045 Uiso calc R 1 . . H
  C20 0.1273(4) 1.5098(6) 0.0590(4) 0.0439(10) Uani d U 1 . . C
  H20 0.1012 1.6100 0.0639 0.053 Uiso calc R 1 . . H
  C21 0.1871(4) 1.4583(7) 0.1116(3) 0.0418(9) Uani d U 1 . . C
  H21 0.2015 1.5212 0.1537 0.050 Uiso calc R 1 . . H
  C22 0.2280(4) 1.3096(6) 0.1029(3) 0.0370(10) Uani d U 1 . . C
  H22 0.2710 1.2727 0.1382 0.044 Uiso calc R 1 . . H
  Cl1 0.42351(7) 0.49852(13) 0.26271(5) 0.0309(3) Uani d D 1 . . Cl
  O3 0.3445(8) 0.410(2) 0.2458(9) 0.049(3) Uani d PDU 0.52(3) A 1 O
  O3' 0.3764(12) 0.3605(14) 0.2413(9) 0.051(3) Uani d PDU 0.48(3) A 2 O
  O4 0.3815(3) 0.6404(5) 0.2853(3) 0.0709(15) Uani d D 1 A . O
  O5 0.4783(3) 0.5337(5) 0.1990(2) 0.0426(9) Uani d D 1 A . O
  O6 0.4769(3) 0.4433(6) 0.3239(2) 0.0527(11) Uani d D 1 A . O
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
  Co1 0.0303(3) 0.0205(3) 0.0251(3) -0.0047(2) -0.0116(2) 0.0057(3)
  N1 0.0280(19) 0.061(3) 0.029(2) 0.0086(19) -0.0059(16) -0.003(2)
  N2 0.0286(17) 0.0226(19) 0.0238(17) -0.0038(15) -0.0059(14) 0.0061(14)
  N3 0.0279(18) 0.0208(17) 0.0249(19) -0.0036(14) -0.0075(14) 0.0034(15)
  N4 0.034(2) 0.052(3) 0.031(2) 0.0114(19) -0.0072(17) -0.013(2)
  N5 0.0322(19) 0.0193(17) 0.0245(19) -0.0040(14) -0.0067(15) 0.0021(15)
  N6 0.0352(18) 0.0233(17) 0.0194(18) -0.0078(15) -0.0034(14) 0.0008(13)
  O1 0.0373(19) 0.0327(18) 0.034(2) -0.0110(15) -0.0172(16) 0.0102(16)
  O2 0.0361(19) 0.0201(17) 0.045(2) -0.0069(13) -0.0200(17) 0.0093(14)
  C1 0.0264(17) 0.0323(19) 0.0247(19) 0.0024(15) 0.0019(15) 0.0042(15)
  C2 0.036(2) 0.034(2) 0.0229(18) -0.0084(16) -0.0047(16) -0.0002(17)
  C3 0.0411(18) 0.0331(18) 0.0289(17) -0.0105(16) 0.0022(15) -0.0037(15)
  C4 0.0386(18) 0.0291(17) 0.0337(18) -0.0062(14) 0.0094(16) -0.0013(15)
  C5 0.0319(16) 0.0310(17) 0.0313(17) 0.0041(14) 0.0068(15) 0.0061(16)
  C6 0.0391(19) 0.043(2) 0.027(2) 0.0048(19) -0.0065(17) -0.0053(18)
  C7 0.0393(18) 0.0346(19) 0.0251(17) 0.0070(16) 0.0005(15) 0.0004(16)
  C8 0.0512(18) 0.0300(18) 0.0311(18) 0.0089(16) 0.0066(16) 0.0024(16)
  C9 0.0537(19) 0.0301(19) 0.0445(19) 0.0012(17) 0.0158(17) -0.0015(17)
  C10 0.0399(18) 0.0309(19) 0.054(2) -0.0012(16) 0.0133(16) -0.0104(17)
  C11 0.033(2) 0.025(2) 0.051(2) 0.0019(17) -0.0021(18) -0.0082(18)
  C12 0.0346(19) 0.0230(18) 0.0202(17) 0.0019(16) -0.0017(15) -0.0009(15)
  C13 0.0447(18) 0.0267(18) 0.0263(17) 0.0048(16) 0.0047(15) 0.0005(15)
  C14 0.0433(18) 0.0272(18) 0.0413(18) -0.0031(16) 0.0100(16) -0.0022(16)
  C15 0.0316(18) 0.0288(18) 0.051(2) -0.0022(15) -0.0012(15) -0.0063(16)
  C16 0.0303(19) 0.028(2) 0.046(2) 0.0025(16) -0.0111(16) -0.0028(18)
  C17 0.0314(19) 0.040(2) 0.035(2) 0.0034(18) -0.0017(17) 0.0035(18)
  C18 0.0319(17) 0.0351(18) 0.0333(18) 0.0067(15) 0.0062(15) 0.0050(16)
  C19 0.0366(18) 0.0333(18) 0.0426(19) 0.0037(16) 0.0141(16) 0.0037(15)
  C20 0.043(2) 0.0361(19) 0.053(2) -0.0044(16) 0.0167(17) -0.0053(16)
  C21 0.046(2) 0.0378(19) 0.042(2) -0.0156(17) 0.0164(16) -0.0159(17)
  C22 0.041(2) 0.038(2) 0.032(2) -0.0163(17) 0.0067(18) -0.0082(19)
  Cl1 0.0309(5) 0.0407(6) 0.0212(5) -0.0057(4) -0.0008(5) 0.0070(4)
  O3 0.041(5) 0.061(7) 0.044(4) -0.022(5) -0.001(5) -0.002(5)
  O3' 0.041(6) 0.066(7) 0.045(4) -0.026(5) -0.002(6) 0.000(5)
  O4 0.061(3) 0.083(4) 0.068(3) 0.041(3) 0.012(2) 0.013(3)
  O5 0.0388(19) 0.049(2) 0.040(2) -0.0011(18) 0.0103(17) 0.0137(19)
  O6 0.050(2) 0.070(3) 0.039(2) 0.017(2) -0.0053(19) 0.022(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
  Co1 O1 . 1.893(4) y
  Co1 O2 . 1.894(4) y
  Co1 N3 . 1.917(4) y
  Co1 N6 . 1.930(4) y
  Co1 N2 . 1.959(4) y
  Co1 N5 . 1.962(4) y
  N1 C1 . 1.344(6) ?
  N1 C6 . 1.453(7) ?
  N1 H1 . 0.8800 ?
  N2 C1 . 1.363(6) ?
  N2 C2 . 1.364(6) ?
  N3 C7 . 1.339(6) ?
  N3 C11 . 1.359(6) ?
  N4 C12 . 1.353(6) ?
  N4 C17 . 1.448(7) ?
  N4 H4 . 0.8800 ?
  N5 C12 . 1.344(6) ?
  N5 C16 . 1.362(6) ?
  N6 C18 . 1.344(6) ?
  N6 C22 . 1.346(6) ?
  O1 C6 . 1.388(7) ?
  O2 C17 . 1.379(6) ?
  C1 C5 . 1.397(7) ?
  C2 C3 . 1.345(7) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.400(8) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.384(8) ?
  C4 H4A . 0.9500 ?
  C5 H5 . 0.9500 ?
  C6 C7 . 1.529(7) ?
  C6 H6 . 1.0000 ?
  C7 C8 . 1.378(7) ?
  C8 C9 . 1.380(8) ?
  C8 H8 . 0.9500 ?
  C9 C10 . 1.369(9) ?
  C9 H9 . 0.9500 ?
  C10 C11 . 1.390(8) ?
  C10 H10 . 0.9500 ?
  C11 H11 . 0.9500 ?
  C12 C13 . 1.419(7) ?
  C13 C14 . 1.365(7) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.384(8) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.353(8) ?
  C15 H15 . 0.9500 ?
  C16 H16 . 0.9500 ?
  C17 C18 . 1.547(8) ?
  C17 H17 . 1.0000 ?
  C18 C19 . 1.362(7) ?
  C19 C20 . 1.365(8) ?
  C19 H19 . 0.9500 ?
  C20 C21 . 1.364(9) ?
  C20 H20 . 0.9500 ?
  C21 C22 . 1.425(8) ?
  C21 H21 . 0.9500 ?
  C22 H22 . 0.9500 ?
  Cl1 O5 . 1.428(2) ?
  Cl1 O4 . 1.429(2) ?
  Cl1 O6 . 1.429(2) ?
  Cl1 O3 . 1.430(3) ?
  Cl1 O3' . 1.430(3) ?