#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008933.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_2008933
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1438
_journal_page_last  1440
_publ_section_title
;
trans-Diaquabis(3-hydroxybenzoato-O)bis(nicotinamide-N^1^)cobalt(II)
;
loop_
_publ_author_name
  'H\"okelek*, Tuncer'
  'Necefo\(glu, Hacali'
_chemical_formula_moiety  'C26 H26 Co N4 O10'
_chemical_formula_sum  'C26 H26 Co N4 O10'
_chemical_formula_iupac  '[Co(C7 H5 O3 )2 (C6 H6 N2 O)2 (H2 O)2 ]'
_chemical_formula_weight  613.45
_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  7.2140(10)
_cell_length_b  18.3400(10)
_cell_length_c  10.4180(10)
_cell_angle_alpha  90
_cell_angle_beta  109.320(10)
_cell_angle_gamma  90
_cell_volume  1300.7(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.566
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Co 0.500 0.000 0.500 0.0248(2)
  O1 0.8046(5) 0.0265(2) 0.5786(3) 0.0366(2)
  O2 0.4136(5) 0.0978(2) 0.5682(3) 0.0331(2)
  O3 0.7070(5) 0.1472(2) 0.6676(4) 0.0494(2)
  O4 0.0127(6) 0.2176(3) 0.8378(4) 0.06210(10)
  O5 0.9245(5) -0.0021(2) 0.1511(4) 0.0571(2)
  N1 0.4947(5) 0.0500(2) 0.3133(4) 0.0306(2)
  N2 0.8127(6) 0.0736(3) -0.0250(4) 0.05830(10)
  C1 0.6344(7) 0.0351(3) 0.2588(4) 0.0312(2)
  C2 0.6408(7) 0.0664(3) 0.1392(4) 0.03170(10)
  C3 0.4976(7) 0.1164(3) 0.0751(5) 0.04180(10)
  C4 0.3514(8) 0.1318(3) 0.1296(5) 0.04690(10)
  C5 0.3552(7) 0.0978(3) 0.2477(5) 0.03800(10)
  C6 0.8046(7) 0.0435(3) 0.0888(5) 0.03800(10)
  C7 0.5254(7) 0.1436(3) 0.6474(4) 0.0292(2)
  C8 0.4388(6) 0.1947(3) 0.7252(4) 0.0279(2)
  C9 0.5509(7) 0.2523(3) 0.7966(5) 0.03550(10)
  C10 0.4787(8) 0.2984(3) 0.8750(5) 0.04060(10)
  C11 0.2975(8) 0.2849(3) 0.8848(5) 0.04060(10)
  C12 0.1842(7) 0.2273(3) 0.8150(5) 0.03550(10)
  C13 0.2529(7) 0.1824(3) 0.7333(4) 0.03040(10)
  H1 0.8839(8) -0.0112(6) 0.5585(7) 0.0418
  H1' 0.8323(7) 0.0709(7) 0.5364(8) 0.0418
  H2 0.7188(8) 0.1088(7) -0.0719(8) 0.0621
  H2' 0.9148(7) 0.0598(8) -0.0600(7) 0.0621
  H4 -0.0709(8) 0.1781(7) 0.7946(7) 0.0380
  H11 0.732 0.000 0.303 0.0330
  H31 0.499 0.140 -0.006 0.0469
  H41 0.250 0.165 0.087 0.0494
  H51 0.256 0.109 0.286 0.0418
  H91 0.677 0.261 0.790 0.0380
  H101 0.556 0.338 0.922 0.0456
  H111 0.248 0.316 0.939 0.0482
  H131 0.174 0.144 0.683 0.0355
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 0.0248(3) 0.0304(4) 0.0225(3) 0.0020(4) 0.0121(3) -0.0004(4)
  O1 0.0310(10)
  0.043(2) 0.039(2) 0.001(2) 0.0150(10)
  0.002(2)
  O2 0.0310(10)
  0.037(2) 0.0320(10)
  0.0010(10)
  0.0120(10)
  -0.0070(10)
  O3 0.033(2) 0.054(2) 0.067(2) -0.009(2) 0.0250(10)
  -0.023(2)
  O4 0.040(2) 0.080(3) 0.073(2) -0.008(2) 0.027(2) -0.020(2)
  O5 0.051(2) 0.087(3) 0.044(2) 0.034(2) 0.0310(10)
  0.026(2)
  N1 0.033(2) 0.034(2) 0.029(2) 0.005(2) 0.0170(10)
  0.003(2)
  N2 0.054(2) 0.086(3) 0.048(2) 0.028(2) 0.0370(10)
  0.028(2)
  C1 0.031(2) 0.036(2) 0.029(2) 0.007(2) 0.014(2) 0.005(2)
  C2 0.031(2) 0.041(3) 0.027(2) 0.004(2) 0.014(2) 0.003(2)
  C3 0.045(2) 0.056(3) 0.031(2) 0.012(2) 0.019(2) 0.015(2)
  C4 0.047(3) 0.056(3) 0.040(2) 0.022(2) 0.020(2) 0.016(2)
  C5 0.036(2) 0.046(3) 0.037(2) 0.011(2) 0.020(2) 0.005(2)
  C6 0.035(2) 0.054(3) 0.029(2) 0.004(2) 0.017(2) 0.006(2)
  C7 0.033(2) 0.030(2) 0.028(2)  0.000(2) 0.015(2) 0.003(2)
  C8 0.031(2) 0.032(2) 0.024(2)  0.000(2) 0.0120(10)
  0.002(2)
  C9 0.033(2) 0.037(3) 0.039(2) -0.005(2) 0.018(2) -0.003(2)
  C10 0.045(3) 0.039(3) 0.042(2) -0.008(2) 0.019(2) -0.008(2)
  C11 0.050(3) 0.040(3) 0.039(2) 0.007(2) 0.023(2) -0.005(2)
  C12 0.030(3) 0.045(3) 0.037(2) 0.006(2) 0.017(2) 0.004(2)
  C13 0.030(2) 0.033(2) 0.030(2) -0.001(2) 0.009(2) -0.001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Co O1 . . 2.132(3) yes
  Co O2 . . 2.099(3) yes
  Co N1 . . 2.139(4) yes
  O1 H1 . . 0.965(4) no
  O1 H1' . . 0.977(4) no
  O2 C7 . . 1.263(5) yes
  O3 C7 . . 1.258(6) yes
  O4 C12 . . 1.347(7) yes
  O4 H4 . . 0.955(4) no
  O5 C6 . . 1.224(6) yes
  N1 C1 . . 1.339(7) yes
  N1 C5 . . 1.339(6) yes
  N2 C6 . . 1.327(7) yes
  N2 H2 . . 0.946(5) no
  N2 H2' . . 0.958(5) no
  C1 C2 . . 1.387(7) no
  C1 H11 . . 0.950 no
  C2 C3 . . 1.377(7) no
  C2 C6 . . 1.503(8) no
  C3 C4 . . 1.382(9) no
  C3 H31 . . 0.950 no
  C4 C5 . . 1.371(8) no
  C4 H41 . . 0.950 no
  C5 H51 . . 0.950 no
  C7 C8 . . 1.505(7) no
  C8 C9 . . 1.387(6) no
  C8 C13 . . 1.390(7) no
  C9 C10 . . 1.391(8) no
  C9 H91 . . 0.950 no
  C10 C11 . . 1.367(8) no
  C10 H101 . . 0.950 no
  C11 C12 . . 1.385(7) no
  C11 H111 . . 0.950 no
  C12 C13 . . 1.389(7) no
  C13 H131 . . 0.950 no