#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202140.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_2202140
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m387
_journal_page_last  m389
_publ_section_title
;
Bis{2-[(2-aminoethylimino)(phenyl)methyl]pyridine-\k^3^N}nickel(II)
diperchlorate
;
_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
  'Anwar Usman'
  'Hoong-Kun Fun'
  'Tapan K. Karmakar'
  'Barindra K. Ghosh'
  'Swapan K. Chandra'
_chemical_formula_moiety  'C30 H34 N6 Ni 2+, 2Cl O4 1-'
_chemical_formula_sum  'C30 H34 Cl2 N6 Ni O8'
_chemical_formula_iupac  '[Ni (C15 H17 N3)2] (Cl O4)2'
_chemical_formula_weight  736.24
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.0632(2)
_cell_length_b  16.5301(3)
_cell_length_c  10.26270(10)
_cell_angle_alpha  90.00
_cell_angle_beta  101.9910(10)
_cell_angle_gamma  90.00
_cell_volume  1669.91(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.464
_diffrn_ambient_temperature  293(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
  Ni1 0.52556(5) 0.34807(4) 0.37743(6) 0.0326(2) Uani d . 1 . . Ni
  Cl1 0.59324(17) 0.09923(12) -0.0621(2) 0.0634(5) Uani d . 1 . . Cl
  Cl2 0.01677(15) 0.42567(12) 0.36050(15) 0.0525(4) Uani d . 1 . . Cl
  O1 0.4613(5) 0.0770(4) -0.1319(6) 0.0733(16) Uani d . 1 . . O
  O2 0.6050(9) 0.0814(7) 0.0763(7) 0.126(4) Uani d . 1 . . O
  O3 0.6909(6) 0.0561(5) -0.1128(7) 0.0831(19) Uani d . 1 . . O
  O4 0.6083(8) 0.1829(5) -0.0695(11) 0.121(3) Uani d . 1 . . O
  O5 0.1271(6) 0.4246(7) 0.4708(6) 0.110(3) Uani d . 1 . . O
  O6 0.0715(9) 0.4470(9) 0.2536(7) 0.154(5) Uani d . 1 . . O
  O7 -0.0776(8) 0.4827(6) 0.3934(12) 0.123(3) Uani d . 1 . . O
  O8 -0.0583(8) 0.3539(6) 0.3373(13) 0.140(4) Uani d . 1 . . O
  N1 0.6299(5) 0.4061(3) 0.2484(5) 0.0412(10) Uani d . 1 . . N
  H1A 0.6052 0.4586 0.2438 0.049 Uiso calc R 1 . . H
  H1B 0.7191 0.4043 0.2853 0.049 Uiso calc R 1 . . H
  N2 0.3956(4) 0.2840(3) 0.2262(4) 0.0364(9) Uani d . 1 . . N
  N3 0.4078(5) 0.2794(3) 0.4870(5) 0.0413(10) Uani d . 1 . . N
  N4 0.6567(5) 0.3899(3) 0.5489(5) 0.0406(11) Uani d . 1 . . N
  N5 0.6743(5) 0.2567(3) 0.4146(5) 0.0403(10) Uani d . 1 . . N
  N6 0.3918(5) 0.4453(3) 0.3682(5) 0.0441(11) Uani d . 1 . . N
  H6A 0.3613 0.4577 0.2817 0.053 Uiso calc R 1 . . H
  H6B 0.3197 0.4283 0.4000 0.053 Uiso calc R 1 . . H
  C1 0.6115(7) 0.3753(5) 0.1124(7) 0.0552(17) Uani d . 1 . . C
  H1C 0.6554 0.3230 0.1138 0.066 Uiso calc R 1 . . H
  H1D 0.6549 0.4118 0.0601 0.066 Uiso calc R 1 . . H
  C2 0.4636(7) 0.3669(4) 0.0475(6) 0.0523(16) Uani d . 1 . . C
  H2B 0.4553 0.3682 -0.0484 0.063 Uiso calc R 1 . . H
  H2C 0.4153 0.4135 0.0716 0.063 Uiso calc R 1 . . H
  C3 0.3934(7) 0.2902(4) 0.0834(6) 0.0470(13) Uani d . 1 . . C
  H3B 0.2999 0.2899 0.0347 0.056 Uiso calc R 1 . . H
  H3C 0.4383 0.2432 0.0557 0.056 Uiso calc R 1 . . H
  C4 0.3109(5) 0.2368(4) 0.2655(6) 0.0376(11) Uani d . 1 . . C
  C5 0.2095(6) 0.1856(4) 0.1728(6) 0.0433(13) Uani d . 1 . . C
  C6 0.2542(7) 0.1257(5) 0.0954(9) 0.0599(18) Uani d . 1 . . C
  H6C 0.3465 0.1149 0.1053 0.072 Uiso calc R 1 . . H
  C7 0.1594(10) 0.0828(5) 0.0040(9) 0.076(2) Uani d . 1 . . C
  H7B 0.1888 0.0443 -0.0500 0.091 Uiso calc R 1 . . H
  C8 0.0218(10) 0.0964(7) -0.0080(12) 0.085(3) Uani d . 1 . . C
  H8B -0.0412 0.0664 -0.0680 0.102 Uiso calc R 1 . . H
  C9 -0.0220(8) 0.1560(6) 0.0713(10) 0.076(3) Uani d . 1 . . C
  H9A -0.1143 0.1664 0.0623 0.091 Uiso calc R 1 . . H
  C10 0.0716(7) 0.1991(5) 0.1626(9) 0.064(2) Uani d . 1 . . C
  H10A 0.0422 0.2371 0.2172 0.077 Uiso calc R 1 . . H
  C11 0.3145(5) 0.2315(4) 0.4090(6) 0.0385(11) Uani d . 1 . . C
  C12 0.2328(7) 0.1793(5) 0.4652(8) 0.0563(16) Uani d . 1 . . C
  H12A 0.1704 0.1461 0.4104 0.068 Uiso calc R 1 . . H
  C13 0.2438(8) 0.1767(5) 0.5985(8) 0.065(2) Uani d . 1 . . C
  H13A 0.1902 0.1415 0.6360 0.078 Uiso calc R 1 . . H
  C14 0.3369(7) 0.2277(6) 0.6791(7) 0.0612(18) Uani d . 1 . . C
  H14A 0.3458 0.2276 0.7712 0.073 Uiso calc R 1 . . H
  C15 0.4160(7) 0.2787(5) 0.6183(6) 0.0554(17) Uani d . 1 . . C
  H15A 0.4768 0.3135 0.6713 0.066 Uiso calc R 1 . . H
  C16 0.4422(8) 0.5219(5) 0.4397(8) 0.0616(18) Uani d . 1 . . C
  H16A 0.5065 0.5479 0.3947 0.074 Uiso calc R 1 . . H
  H16B 0.3666 0.5586 0.4377 0.074 Uiso calc R 1 . . H
  C17 0.5095(10) 0.5050(5) 0.5811(8) 0.070(2) Uani d . 1 . . C
  H17A 0.4515 0.4683 0.6177 0.084 Uiso calc R 1 . . H
  H17B 0.5128 0.5553 0.6303 0.084 Uiso calc R 1 . . H
  C18 0.6507(8) 0.4697(5) 0.6087(9) 0.065(2) Uani d . 1 . . C
  H18A 0.7108 0.5061 0.5743 0.079 Uiso calc R 1 . . H
  H18B 0.6834 0.4655 0.7042 0.079 Uiso calc R 1 . . H
  C19 0.7533(5) 0.3424(4) 0.6001(5) 0.0393(11) Uani d . 1 . . C
  C20 0.8566(4) 0.3599(4) 0.7234(3) 0.0436(14) Uani d G 1 . . C
  C21 0.8313(4) 0.3387(4) 0.8470(4) 0.0617(19) Uani d G 1 . . C
  H21A 0.7504 0.3129 0.8525 0.074 Uiso calc R 1 . . H
  C22 0.9267(5) 0.3559(5) 0.9624(3) 0.077(3) Uani d G 1 . . C
  H22A 0.9097 0.3417 1.0451 0.093 Uiso calc R 1 . . H
  C23 1.0474(5) 0.3944(5) 0.9541(4) 0.087(3) Uani d G 1 . . C
  H23A 1.1113 0.4059 1.0313 0.105 Uiso calc R 1 . . H
  C24 1.0728(5) 0.4156(6) 0.8305(5) 0.119(4) Uani d G 1 . . C
  H24A 1.1537 0.4414 0.8250 0.143 Uiso calc R 1 . . H
  C25 0.9774(5) 0.3984(5) 0.7152(4) 0.119(4) Uani d G 1 . . C
  H25A 0.9944 0.4126 0.6325 0.143 Uiso calc R 1 . . H
  C26 0.7646(5) 0.2652(4) 0.5290(6) 0.0398(12) Uani d . 1 . . C
  C27 0.8641(7) 0.2085(5) 0.5727(8) 0.0562(17) Uani d . 1 . . C
  H27A 0.9243 0.2151 0.6540 0.067 Uiso calc R 1 . . H
  C28 0.8733(8) 0.1422(5) 0.4948(10) 0.071(2) Uani d . 1 . . C
  H28A 0.9396 0.1031 0.5230 0.085 Uiso calc R 1 . . H
  C29 0.7833(8) 0.1339(4) 0.3737(9) 0.0600(18) Uani d . 1 . . C
  H29A 0.7896 0.0903 0.3181 0.072 Uiso calc R 1 . . H
  C30 0.6845(6) 0.1915(4) 0.3376(7) 0.0478(14) Uani d . 1 . . C
  H30A 0.6224 0.1856 0.2574 0.057 Uiso calc 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
  Ni1 0.0258(3) 0.0361(3) 0.0337(3) -0.0013(3) 0.0009(2) -0.0022(3)
  Cl1 0.0462(8) 0.0632(11) 0.0747(11) 0.0022(8) -0.0010(7) -0.0324(9)
  Cl2 0.0432(8) 0.0700(11) 0.0447(7) -0.0130(7) 0.0103(6) -0.0038(7)
  O1 0.045(3) 0.079(4) 0.089(4) -0.008(3) -0.001(3) -0.023(3)
  O2 0.115(6) 0.184(11) 0.067(4) 0.036(6) -0.008(4) -0.041(5)
  O3 0.054(3) 0.095(5) 0.103(5) -0.004(3) 0.024(3) -0.041(4)
  O4 0.090(5) 0.067(5) 0.208(10) -0.025(4) 0.039(6) -0.050(6)
  O5 0.048(3) 0.224(11) 0.055(3) -0.004(4) 0.007(2) 0.020(4)
  O6 0.104(6) 0.308(16) 0.052(4) -0.074(8) 0.018(4) 0.029(6)
  O7 0.069(4) 0.085(6) 0.203(10) -0.001(4) 0.005(5) -0.036(6)
  O8 0.080(5) 0.060(4) 0.292(13) -0.018(4) 0.064(7) -0.048(7)
  N1 0.029(2) 0.047(3) 0.046(3) -0.007(2) 0.0050(18) 0.000(2)
  N2 0.035(2) 0.039(2) 0.033(2) -0.0012(19) 0.0004(17) -0.0031(17)
  N3 0.036(2) 0.045(3) 0.043(2) -0.003(2) 0.0103(19) 0.002(2)
  N4 0.032(2) 0.042(3) 0.043(2) -0.0047(19) -0.0035(18) -0.006(2)
  N5 0.033(2) 0.038(3) 0.049(3) -0.0001(19) 0.0063(19) 0.003(2)
  N6 0.035(2) 0.055(3) 0.042(2) 0.006(2) 0.0061(19) 0.004(2)
  C1 0.057(4) 0.065(4) 0.050(3) -0.013(3) 0.026(3) -0.002(3)
  C2 0.064(4) 0.052(4) 0.036(3) -0.009(3) 0.001(3) 0.005(2)
  C3 0.053(3) 0.053(4) 0.033(3) -0.009(3) 0.004(2) -0.004(2)
  C4 0.029(2) 0.036(3) 0.045(3) 0.001(2) -0.001(2) -0.005(2)
  C5 0.036(3) 0.037(3) 0.052(3) -0.007(2) -0.001(2) -0.007(2)
  C6 0.044(3) 0.050(4) 0.083(5) -0.015(3) 0.006(3) -0.014(3)
  C7 0.076(5) 0.055(5) 0.094(6) -0.018(4) 0.012(5) -0.039(4)
  C8 0.069(6) 0.065(5) 0.106(6) -0.010(5) -0.017(5) -0.038(5)
  C9 0.043(4) 0.082(6) 0.094(6) -0.015(4) -0.005(4) -0.032(5)
  C10 0.035(3) 0.057(4) 0.093(6) -0.004(3) -0.005(3) -0.026(4)
  C11 0.030(2) 0.035(3) 0.050(3) -0.003(2) 0.009(2) 0.003(2)
  C12 0.043(3) 0.054(4) 0.071(4) -0.012(3) 0.011(3) 0.006(3)
  C13 0.060(4) 0.065(5) 0.077(5) 0.002(4) 0.030(4) 0.024(4)
  C14 0.056(4) 0.079(5) 0.050(4) 0.005(4) 0.014(3) 0.011(3)
  C15 0.051(4) 0.073(5) 0.041(3) -0.003(3) 0.007(3) 0.008(3)
  C16 0.067(4) 0.052(4) 0.064(4) 0.019(4) 0.010(3) -0.005(3)
  C17 0.089(6) 0.065(5) 0.052(4) 0.019(4) 0.004(4) -0.004(3)
  C18 0.062(4) 0.048(4) 0.073(5) 0.006(3) -0.015(4) -0.017(3)
  C19 0.032(2) 0.045(3) 0.039(2) -0.006(3) 0.0026(18) 0.005(3)
  C20 0.033(2) 0.056(4) 0.038(2) 0.004(3) -0.0019(19) -0.001(3)
  C21 0.055(3) 0.083(6) 0.045(3) -0.001(4) 0.006(3) 0.013(4)
  C22 0.066(4) 0.122(8) 0.039(3) 0.018(6) 0.003(3) 0.017(5)
  C23 0.061(5) 0.144(10) 0.044(4) 0.019(5) -0.016(3) -0.022(5)
  C24 0.061(4) 0.239(13) 0.051(3) -0.060(6) 0.000(3) -0.007(5)
  C25 0.061(4) 0.239(13) 0.051(3) -0.060(6) 0.000(3) -0.007(5)
  C26 0.031(2) 0.042(3) 0.046(3) 0.002(2) 0.006(2) 0.004(2)
  C27 0.038(3) 0.055(4) 0.069(4) 0.011(3) -0.003(3) 0.007(3)
  C28 0.045(4) 0.051(4) 0.114(7) 0.018(3) 0.012(4) 0.008(4)
  C29 0.053(4) 0.039(3) 0.088(5) -0.002(3) 0.017(4) -0.012(3)
  C30 0.043(3) 0.037(3) 0.060(4) 0.002(2) 0.005(3) -0.013(3)
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
  Ni1 N1 . 2.086(5) yes
  Ni1 N2 . 2.097(4) yes
  Ni1 N3 . 2.124(5) yes
  Ni1 N4 . 2.086(5) yes
  Ni1 N5 . 2.104(5) yes
  Ni1 N6 . 2.087(5) yes
  Cl1 O4 . 1.395(9) ?
  Cl1 O3 . 1.399(6) ?
  Cl1 O1 . 1.420(5) ?
  Cl1 O2 . 1.431(9) ?
  Cl2 O6 . 1.372(7) ?
  Cl2 O8 . 1.401(8) ?
  Cl2 O5 . 1.411(6) ?
  Cl2 O7 . 1.427(9) ?
  N1 C1 . 1.461(8) ?
  N1 H1A . 0.9000 ?
  N1 H1B . 0.9000 ?
  N2 C4 . 1.281(8) ?
  N2 C3 . 1.465(7) ?
  N3 C15 . 1.333(8) ?
  N3 C11 . 1.355(8) ?
  N4 C19 . 1.273(8) ?
  N4 C18 . 1.461(9) ?
  N5 C26 . 1.334(8) ?
  N5 C30 . 1.353(8) ?
  N6 C16 . 1.497(10) ?
  N6 H6A . 0.9000 ?
  N6 H6B . 0.9000 ?
  C1 C2 . 1.506(10) ?
  C1 H1C . 0.9700 ?
  C1 H1D . 0.9700 ?
  C2 C3 . 1.533(9) ?
  C2 H2B . 0.9700 ?
  C2 H2C . 0.9700 ?
  C3 H3B . 0.9700 ?
  C3 H3C . 0.9700 ?
  C4 C11 . 1.469(8) ?
  C4 C5 . 1.504(7) ?
  C5 C10 . 1.388(9) ?
  C5 C6 . 1.400(10) ?
  C6 C7 . 1.387(10) ?
  C6 H6C . 0.9300 ?
  C7 C8 . 1.383(14) ?
  C7 H7B . 0.9300 ?
  C8 C9 . 1.406(13) ?
  C8 H8B . 0.9300 ?
  C9 C10 . 1.380(10) ?
  C9 H9A . 0.9300 ?
  C10 H10A . 0.9300 ?
  C11 C12 . 1.397(9) ?
  C12 C13 . 1.350(11) ?
  C12 H12A . 0.9300 ?
  C13 C14 . 1.397(12) ?
  C13 H13A . 0.9300 ?
  C14 C15 . 1.393(11) ?
  C14 H14A . 0.9300 ?
  C15 H15A . 0.9300 ?
  C16 C17 . 1.495(11) ?
  C16 H16A . 0.9700 ?
  C16 H16B . 0.9700 ?
  C17 C18 . 1.508(12) ?
  C17 H17A . 0.9700 ?
  C17 H17B . 0.9700 ?
  C18 H18A . 0.9700 ?
  C18 H18B . 0.9700 ?
  C19 C26 . 1.486(9) ?
  C19 C20 . 1.490(6) ?
  C20 C21 . 1.3900 ?
  C20 C25 . 1.3900 ?
  C21 C22 . 1.3900 ?
  C21 H21A . 0.9300 ?
  C22 C23 . 1.3900 ?
  C22 H22A . 0.9300 ?
  C23 C24 . 1.3900 ?
  C23 H23A . 0.9300 ?
  C24 C25 . 1.3900 ?
  C24 H24A . 0.9300 ?
  C25 H25A . 0.9300 ?
  C26 C27 . 1.378(8) ?
  C27 C28 . 1.371(12) ?
  C27 H27A . 0.9300 ?
  C28 C29 . 1.384(12) ?
  C28 H28A . 0.9300 ?
  C29 C30 . 1.371(10) ?
  C29 H29A . 0.9300 ?
  C30 H30A . 0.9300 ?