#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202507.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_2202507
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m985
_journal_page_last  m987
_publ_section_title
;
A bis(1-phenyl-1,3-butandionate)nickel(II)
adduct with 3-aminopyridine
;
loop_
_publ_author_name
  'Dejan-Kre\<simir Bu\<car'
  'Ernest Me\<strovi\'c'
_chemical_formula_moiety  'C20 H18 Ni O4. 2(C5 H6 N2)'
_chemical_formula_sum  'C30 H30 N4 Ni O4'
_chemical_formula_iupac  '[Ni (C10 H9 O2)2 (C5 H6 N2 )2 ]'
_chemical_formula_weight  569.29
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  7.546(2)
_cell_length_b  17.417(2)
_cell_length_c  10.342(2)
_cell_angle_alpha  90.00
_cell_angle_beta  99.870(10)
_cell_angle_gamma  90.00
_cell_volume  1339.1(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  1.412
_diffrn_ambient_temperature  100.0(10)
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
  Ni 0.0000 0.0000 0.0000 0.01189(10) Uani d S 1 . . Ni
  O2 0.19156(17) 0.05286(8) 0.12937(14) 0.0145(3) Uani d . 1 . . O
  O1 -0.17169(17) 0.08909(8) 0.00902(13) 0.0148(3) Uani d . 1 . . O
  N1 0.1093(2) 0.05068(10) -0.15874(16) 0.0144(3) Uani d . 1 . . N
  C11 0.2855(2) 0.06924(11) -0.14167(19) 0.0155(3) Uani d . 1 . . C
  H11 0.3553 0.0619 -0.0594 0.019 Uiso calc R 1 . . H
  C4 0.1669(2) 0.11153(11) 0.19836(17) 0.0125(3) Uani d . 1 . . C
  C10 0.3617(2) 0.21466(11) 0.32788(19) 0.0157(3) Uani d . 1 . . C
  H10 0.2748 0.2513 0.2978 0.019 Uiso calc R 1 . . H
  N2 0.5476(2) 0.12073(11) -0.22065(18) 0.0197(3) Uani d . 1 . . N
  C1 -0.3159(2) 0.18934(12) 0.1049(2) 0.0182(4) Uani d . 1 . . C
  H1A -0.3439 0.2179 0.0246 0.027 Uiso calc R 1 . . H
  H1B -0.2901 0.2243 0.1775 0.027 Uiso calc R 1 . . H
  H1C -0.4168 0.1578 0.1154 0.027 Uiso calc R 1 . . H
  C13 0.2612(2) 0.10862(12) -0.3668(2) 0.0170(4) Uani d . 1 . . C
  H13 0.3106 0.1280 -0.4366 0.020 Uiso calc R 1 . . H
  C15 0.0089(2) 0.05997(12) -0.2787(2) 0.0174(4) Uani d . 1 . . C
  H15 -0.1122 0.0468 -0.2915 0.021 Uiso calc R 1 . . H
  C3 0.0034(2) 0.15153(11) 0.19381(19) 0.0153(3) Uani d . 1 . . C
  H3 -0.0012 0.1890 0.2572 0.018 Uiso calc R 1 . . H
  C12 0.3680(2) 0.09926(11) -0.24289(19) 0.0147(3) Uani d . 1 . . C
  C2 -0.1535(2) 0.13900(11) 0.10055(18) 0.0135(3) Uani d . 1 . . C
  C6 0.4630(2) 0.08256(11) 0.3395(2) 0.0162(4) Uani d . 1 . . C
  H6 0.4447 0.0313 0.3158 0.019 Uiso calc R 1 . . H
  C8 0.6506(3) 0.18184(13) 0.4564(2) 0.0190(4) Uani d . 1 . . C
  H8 0.7561 0.1965 0.5111 0.023 Uiso calc R 1 . . H
  C9 0.5214(2) 0.23680(12) 0.40832(19) 0.0173(4) Uani d . 1 . . C
  H9 0.5417 0.2883 0.4299 0.021 Uiso calc R 1 . . H
  C5 0.3314(2) 0.13756(11) 0.29208(18) 0.0133(3) Uani d . 1 . . C
  C14 0.0810(3) 0.08870(12) -0.3841(2) 0.0191(4) Uani d . 1 . . C
  H14 0.0084 0.0945 -0.4657 0.023 Uiso calc R 1 . . H
  C7 0.6209(3) 0.10447(12) 0.4220(2) 0.0195(4) Uani d . 1 . . C
  H7 0.7066 0.0677 0.4543 0.023 Uiso calc R 1 . . H
  H1N 0.621(3) 0.1040(16) -0.143(3) 0.023(7) Uiso d . 1 . . H
  H2N 0.599(4) 0.1277(17) -0.293(3) 0.023(7) Uiso d . 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
  Ni 0.01143(15) 0.01246(17) 0.01154(17) -0.00012(11) 0.00135(11) -0.00069(12)
  O2 0.0138(6) 0.0142(6) 0.0152(6) 0.0004(5) 0.0014(5) -0.0025(5)
  O1 0.0140(6) 0.0156(7) 0.0146(6) 0.0020(5) 0.0016(5) 0.0007(5)
  N1 0.0141(7) 0.0140(7) 0.0149(7) 0.0000(5) 0.0022(6) 0.0001(6)
  C11 0.0162(8) 0.0157(9) 0.0137(8) -0.0003(6) 0.0001(6) -0.0014(7)
  C4 0.0148(7) 0.0138(8) 0.0091(8) -0.0015(6) 0.0025(6) 0.0015(6)
  C10 0.0170(8) 0.0149(9) 0.0155(8) 0.0012(6) 0.0036(6) -0.0025(7)
  N2 0.0146(7) 0.0263(9) 0.0173(8) -0.0043(6) 0.0007(6) 0.0041(7)
  C1 0.0152(8) 0.0205(9) 0.0193(9) 0.0038(7) 0.0038(7) -0.0006(7)
  C13 0.0179(8) 0.0174(9) 0.0159(9) 0.0010(7) 0.0031(7) 0.0029(7)
  C15 0.0144(8) 0.0203(10) 0.0171(9) -0.0004(7) 0.0013(6) 0.0022(7)
  C3 0.0156(8) 0.0164(9) 0.0138(8) 0.0015(7) 0.0025(6) -0.0033(7)
  C12 0.0149(8) 0.0130(8) 0.0158(9) 0.0000(6) 0.0015(6) -0.0011(7)
  C2 0.0133(7) 0.0148(8) 0.0131(8) 0.0007(6) 0.0045(6) 0.0028(6)
  C6 0.0170(8) 0.0131(9) 0.0178(9) -0.0001(6) 0.0006(7) -0.0012(7)
  C8 0.0165(8) 0.0223(10) 0.0172(9) -0.0022(7) 0.0002(7) -0.0039(7)
  C9 0.0202(8) 0.0166(9) 0.0157(9) -0.0030(7) 0.0046(7) -0.0053(7)
  C5 0.0131(7) 0.0156(9) 0.0109(8) 0.0000(6) 0.0013(6) -0.0012(6)
  C14 0.0177(8) 0.0229(10) 0.0155(9) 0.0012(7) -0.0005(7) 0.0033(8)
  C7 0.0162(8) 0.0209(10) 0.0194(10) 0.0020(7) -0.0028(7) -0.0010(8)
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
  Ni O2 . 2.0160(14) yes
  Ni O1 . 2.0338(14) yes
  Ni N1 . 2.1490(16) yes
  O2 C4 . 1.278(2) yes
  O1 C2 . 1.275(2) yes
  N1 C15 . 1.348(3) yes
  N1 C11 . 1.350(2) yes
  C11 C12 . 1.408(3) yes
  C11 H11 . 0.93 ?
  C4 C3 . 1.410(2) yes
  C4 C5 . 1.508(2) yes
  C10 C9 . 1.396(3) yes
  C10 C5 . 1.401(3) yes
  C10 H10 . 0.93 ?
  N2 C12 . 1.386(2) yes
  N2 H1N . 0.94(3) ?
  N2 H2N . 0.91(3) ?
  C1 C2 . 1.514(2) yes
  C1 H1A . 0.96 ?
  C1 H1B . 0.96 ?
  C1 H1C . 0.96 ?
  C13 C14 . 1.385(3) yes
  C13 C12 . 1.402(3) yes
  C13 H13 . 0.93 ?
  C15 C14 . 1.391(3) yes
  C15 H15 . 0.93 ?
  C3 C2 . 1.410(3) yes
  C3 H3 . 0.93 ?
  C6 C7 . 1.394(3) yes
  C6 C5 . 1.406(3) yes
  C6 H6 . 0.93 ?
  C8 C9 . 1.396(3) yes
  C8 C7 . 1.402(3) yes
  C8 H8 . 0.93 ?
  C9 H9 . 0.93 ?
  C14 H14 . 0.93 yes
  C7 H7 . 0.93 ?