#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008386.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_2008386
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  545
_journal_page_last  547
_publ_section_title
;
trans-Diaquabis(benzoato-O)bis(nicotinamide-N^1^)cobalt(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_cif_authors_sg_Hall '-P 2n'
loop_
_publ_author_name
  'H\"okelek*, Tuncer'
  'Necefo\(glu, Hacal\?i'
_chemical_formula_moiety  'C26 H26 Co N4 O8'
_chemical_formula_sum  'C26 H26 Co N4 O8'
_chemical_formula_iupac  '[Co (C7 H5 O2)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_weight  581.45
_symmetry_cell_setting  monoclinic
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  7.1630(10)
_cell_length_b  18.2990(10)
_cell_length_c  10.4070(10)
_cell_angle_alpha  90
_cell_angle_beta  109.550(10)
_cell_angle_gamma  90
_cell_volume  1285.60(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.503
_refine_ls_R_factor_obs  0.027
_refine_ls_wR_factor_obs  0.038
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Co 0 0 0 0.0258(4)
  O1 -0.30360(10)
  -0.03359(6) -0.07696(9) 0.0384(2)
  O2 -0.09630(10)
  0.09693(5) 0.06272(9) 0.0358(2)
  O3 0.1930(2) 0.15009(7) 0.17120(10)
  0.0638(3)
  O4 -0.4253(2) -0.00118(6) 0.34820(10)
  0.0477(2)
  N1 0.01240(10)
  -0.04933(6) 0.18970(10)
  0.0303(2)
  N2 -0.3004(2) -0.07232(9) 0.53210(10)
  0.0506(3)
  C1 0.0101(2) 0.14304(7) 0.14410(10)
  0.0336(2)
  C2 -0.0869(2) 0.19237(7) 0.21870(10)
  0.0321(3)
  C3 -0.2766(2) 0.17838(8) 0.21990(10)
  0.0366(3)
  C4 -0.3573(2) 0.22216(9) 0.2966(2) 0.0455(3)
  C5 -0.2502(2) 0.27979(9) 0.3713(2) 0.0505(3)
  C6 -0.0623(3) 0.29447(9) 0.3693(2) 0.0493(3)
  C7 0.0198(2) 0.25081(8) 0.29410(10)
  0.0426(3)
  C8 0.1559(2) -0.09624(8) 0.25560(10)
  0.0349(3)
  C9 0.1630(2) -0.13000(9) 0.35720(10)
  0.0425(3)
  C10 0.0170(2) -0.11519(8) 0.43100(10)
  0.0402(3)
  C11 -0.1322(2) -0.06645(7) 0.36480(10)
  0.0306(2)
  C12 -0.1288(2) -0.03507(7) 0.24400(10)
  0.0304(2)
  C13 -0.2979(2) -0.04439(8) 0.41450(10)
  0.0344(3)
  H1' -0.291(3) -0.0810(10)
  -0.116(2) 0.0875(5)
  H2' -0.379(3) -0.0120(10)
  -0.140(2) 0.0609(4)
  H3 -0.345(2) 0.1401(9) 0.1730(10)
  0.0431(3)
  H4 -0.484(2) 0.2122(9) 0.3000(10)
  0.0545(4)
  H5 -0.305(2) 0.3090(10)
  0.427(2) 0.0532(4)
  H6 0.016(2) 0.3330(10)
  0.422(2) 0.0621(4)
  H7 0.153(2) 0.2602(9) 0.294(2) 0.0494(4)
  H8 0.252(2) -0.1059(8) 0.2120(10)
  0.0393(3)
  H9 0.256(2) -0.1660(10)
  0.415(2) 0.0494(4)
  H10 0.026(2) -0.1380(10)
  0.5180(10)
  0.0444(4)
  H12 -0.231(2) -0.0008(7) 0.199(2) 0.0330(3)
  H21 -0.383(2) -0.0558(9) 0.5660(10)
  0.0507(4)
  H22 -0.216(3) -0.1050(10)
  0.579(2) 0.0647(4)
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 0.02687(9) 0.03220(10)
  0.02078(9) 0.00185(8) 0.01148(7) 0.00135(8)
  O1 0.0302(4) 0.0491(5) 0.0344(4) 0.0015(4) 0.0090(3) 0.0033(4)
  O2 0.0382(4) 0.0393(5) 0.0298(4) 0.0040(4) 0.0118(3) -0.0047(4)
  O3 0.0414(4) 0.0648(7) 0.0912(7) 0.0120(5) 0.0313(4) -0.0308(6)
  O4 0.0421(4) 0.0720(7) 0.0354(5) 0.0173(4) 0.0219(3) 0.0124(4)
  N1 0.0329(4) 0.0354(5) 0.0257(4) 0.0026(4) 0.0143(3) 0.0034(4)
  N2 0.0541(5) 0.0706(8) 0.0377(5) 0.0139(6) 0.0297(4) 0.0155(6)
  C1 0.0404(5) 0.0329(6) 0.0304(5) -0.0007(5) 0.0160(4) 0.0036(5)
  C2 0.0405(6) 0.0313(6) 0.0241(5) 0.0013(5) 0.0109(4) 0.0029(5)
  C3 0.0380(6) 0.0387(7) 0.0304(6) 0.0016(5) 0.0081(5) -0.0006(6)
  C4 0.0419(6) 0.0527(8) 0.0439(7) 0.0098(6) 0.0173(5) 0.0014(7)
  C5 0.0695(8) 0.0475(8) 0.0361(6) 0.0175(7) 0.0205(6) -0.0009(6)
  C6 0.0664(9) 0.0391(7) 0.0393(7) -0.0022(7) 0.0141(6) -0.0078(6)
  C7 0.0494(7) 0.0385(7) 0.0405(7) -0.0052(6) 0.0162(5) -0.0017(6)
  C8 0.0347(5) 0.0399(7) 0.0330(5) 0.0053(5) 0.0155(4) 0.0022(5)
  C9 0.0411(6) 0.0497(8) 0.0373(6) 0.0146(6) 0.0144(5) 0.0135(6)
  C10 0.0445(6) 0.0493(7) 0.0291(5) 0.0063(6) 0.0157(5) 0.0118(6)
  C11 0.0327(5) 0.0375(6) 0.0230(5) -0.0008(5) 0.0117(4) 0.0010(5)
  C12 0.0328(5) 0.0354(6) 0.0254(5) 0.0036(5) 0.0129(4) 0.0040(5)
  C13 0.0353(5) 0.0467(7) 0.0241(5) -0.0027(5) 0.0143(4) 0.0002(5)
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 . . 2.1410(10)
  yes
  Co O2 . . 2.0850(10)
  yes
  Co N1 . . 2.1500(10)
  yes
  O2 C1 . . 1.2550(10)
  yes
  O3 C1 . . 1.253(2) yes
  O4 C13 . . 1.233(2) yes
  N1 C8 . . 1.342(2) yes
  N1 C12 . . 1.339(2) yes
  N2 C13 . . 1.334(2) yes
  C1 C2 . . 1.503(2) no
  C2 C3 . . 1.389(2) no
  C2 C7 . . 1.393(2) no
  C3 C4 . . 1.385(2) no
  C4 C5 . . 1.380(2) no
  C5 C6 . . 1.381(3) no
  C6 C7 . . 1.380(2) no
  C8 C9 . . 1.378(2) no
  C9 C10 . . 1.383(2) no
  C10 C11 . . 1.388(2) no
  C11 C12 . . 1.392(2) no
  C11 C13 . . 1.502(2) no
  O1 H1' . . 0.97(2) no
  O1 H2' . . 0.80(2) no
  N2 H21 . . 0.84(2) no
  N2 H22 . . 0.88(2) no
  C3 H3 . . 0.900(10)
  no
  C4 H4 . . 0.94(2) no
  C5 H5 . . 0.95(2) no
  C6 H6 . . 0.95(2) no
  C7 H7 . . 0.97(2) no
  C8 H8 . . 0.96(2) no
  C9 H9 . . 0.93(2) no
  C10 H10 . . 0.98(2) no
  C12 H12 . . 0.960(10)
  no
_cod_database_code 2008386