#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006662.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_2006662
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1607
_journal_page_last  1609
_publ_section_title
;
Bis[bis(benzimidazol-2-ylmethyl-N^3^)amine-N]nickel(II) Dichloride
;
loop_
_publ_author_name
  'Thangarasu, Pandiyan'
  'Bern\`es, Sylvain'
  "Dur\'an de Baz\'ua, Carmen"
_chemical_formula_moiety  '[Ni (C16 H15 N5)2], 2Cl'
_chemical_formula_sum  'C32 H30 Cl2 N10 Ni'
_chemical_formula_weight  684.27
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.7240(10)
_cell_length_b  11.0550(10)
_cell_length_c  16.361(2)
_cell_angle_alpha  79.790(10)
_cell_angle_beta  79.190(10)
_cell_angle_gamma  73.700(10)
_cell_volume  1643.6(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.383
_exptl_crystal_density_meas  1.391
_diffrn_ambient_temperature  293(2)
_refine_ls_wR_factor_obs  .1042
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1  .20930(8)  .29318(7)  .18646(5)  .0335(3) Uani d . 1 . Ni
  N1  .2222(5)  .4725(4)  .1097(3)  .0413(12) Uani d . 1 . N
  H1  .2142  .4662  .0568  .080 Uiso d R 1 . H
  N2  .3677(5)  .3327(4)  .2366(3)  .0391(12) Uani d . 1 . N
  N3  .0638(5)  .4160(4)  .2624(3)  .0363(12) Uani d . 1 . N
  N4  .5252(5)  .4479(5)  .2236(3)  .0520(14) Uani d . 1 . N
  H4A  .5768  .5049  .2012  .080 Uiso d R 1 . H
  N5  -.0532(5)  .6159(5)  .2784(3)  .0488(14) Uani d . 1 . N
  H5A  -.0852  .7008  .2662  .080 Uiso d R 1 . H
  N6  .0354(5)  .2699(4)  .1303(3)  .0378(12) Uani d . 1 . N
  H6  -.0231  .3468  .1158  .080 Uiso d R 1 . H
  N7  .1847(5)  .1166(4)  .2523(3)  .0353(11) Uani d . 1 . N
  N8  .3313(5)  .2044(4)  .0865(3)  .0345(11) Uani d . 1 . N
  N9  .3311(5)  .1568(4)  -.0400(3)  .0363(12) Uani d . 1 . N
  H9A  .2976  .1410  -.0837  .080 Uiso d R 1 . H
  N10  .0571(6)  -.0253(4)  .2633(3)  .0440(13) Uani d . 1 . N
  H10A  -.0174  -.0573  .2610  .080 Uiso d R 1 . H
  C1  .3687(7)  .4877(6)  .1095(4)  .049(2) Uani d . 1 . C
  H1A  .3647  .5765  .1039  .080 Uiso d R 1 . H
  H1B  .4342  .4528  .0628  .080 Uiso d R 1 . H
  C2  .4223(6)  .4219(6)  .1897(4)  .0395(15) Uani d . 1 . C
  C3  .4357(6)  .2994(6)  .3079(4)  .0405(15) Uani d . 1 . C
  C4  .4115(7)  .2186(6)  .3809(4)  .049(2) Uani d . 1 . C
  H4B  .3382  .1732  .3887  .080 Uiso d R 1 . H
  C5  .4953(8)  .2059(7)  .4435(4)  .063(2) Uani d . 1 . C
  H5B  .4841  .1479  .4939  .080 Uiso d R 1 . H
  C6  .5956(9)  .2757(8)  .4336(5)  .081(2) Uani d . 1 . C
  H6A  .6517  .2656  .4779  .080 Uiso d R 1 . H
  C7  .6192(8)  .3602(7)  .3620(5)  .071(2) Uani d . 1 . C
  H7A  .6894  .4085  .3556  .080 Uiso d R 1 . H
  C8  .5363(7)  .3704(6)  .2992(4)  .049(2) Uani d . 1 . C
  C9  .1014(7)  .5748(6)  .1392(4)  .051(2) Uani d . 1 . C
  H9B  .0282  .5966  .1032  .080 Uiso d R 1 . H
  H9C  .1357  .6488  .1375  .080 Uiso d R 1 . H
  C10  .0375(7)  .5357(6)  .2269(4)  .045(2) Uani d . 1 . C
  C11  -.0877(6)  .5429(6)  .3544(4)  .044(2) Uani d . 1 . C
  C12  -.0125(6)  .4185(6)  .3436(4)  .042(2) Uani d . 1 . C
  C13  -.0192(6)  .3210(6)  .4091(4)  .050(2) Uani d . 1 . C
  H13A  .0316  .2344  .4029  .080 Uiso d R 1 . H
  C14  -.1027(8)  .3544(8)  .4840(4)  .062(2) Uani d . 1 . C
  H14A  -.1058  .2895  .5313  .080 Uiso d R 1 . H
  C15  -.1793(8)  .4769(8)  .4940(5)  .070(2) Uani d . 1 . C
  H15A  -.2379  .4947  .5467  .080 Uiso d R 1 . H
  C16  -.1747(7)  .5754(7)  .4287(5)  .064(2) Uani d . 1 . C
  H16A  -.2289  .6613  .4346  .080 Uiso d R 1 . H
  C17  -.0445(6)  .1979(6)  .1969(4)  .047(2) Uani d . 1 . C
  H17A  -.1033  .1605  .1731  .080 Uiso d R 1 . H
  H17B  -.1068  .2526  .2356  .080 Uiso d R 1 . H
  C18  .0634(6)  .0966(5)  .2408(3)  .0373(14) Uani d . 1 . C
  C19  .1875(7)  -.0921(5)  .2899(3)  .0402(15) Uani d . 1 . C
  C20  .2452(8)  -.2207(6)  .3129(4)  .055(2) Uani d . 1 . C
  H20A  .1894  -.2813  .3172  .080 Uiso d R 1 . H
  C21  .3867(9)  -.2581(6)  .3288(4)  .067(2) Uani d . 1 . C
  H21A  .4297  -.3463  .3456  .080 Uiso d R 1 . H
  C22  .4678(8)  -.1698(7)  .3217(4)  .064(2) Uani d . 1 . C
  H22A  .5657  -.1991  .3335  .080 Uiso d R 1 . H
  C23  .4109(7)  -.0420(6)  .2971(4)  .047(2) Uani d . 1 . C
  H23A  .4694  .0171  .2903  .080 Uiso d R 1 . H
  C24  .2678(7)  -.0012(6)  .2833(3)  .0397(15) Uani d . 1 . C
  C25  .0930(6)  .2049(5)  .0550(3)  .0411(15) Uani d . 1 . C
  H25A  .0473  .2531  .0080  .080 Uiso d R 1 . H
  H25B  .0718  .1234  .0656  .080 Uiso d R 1 . H
  C26  .2528(6)  .1881(5)  .0338(3)  .0343(14) Uani d . 1 . C
  C27  .4732(6)  .1538(5)  -.0364(3)  .0351(14) Uani d . 1 . C
  C28  .5970(7)  .1321(5)  -.0946(4)  .047(2) Uani d . 1 . C
  H28A  .5952  .1141  -.1496  .080 Uiso d R 1 . H
  C29  .7245(7)  .1377(5)  -.0701(4)  .049(2) Uani d . 1 . C
  H29A  .8126  .1252  -.1092  .080 Uiso d R 1 . H
  C30  .7254(7)  .1619(5)  .0100(4)  .049(2) Uani d . 1 . C
  H30A  .8152  .1631  .0258  .080 Uiso d R 1 . H
  C31  .6009(7)  .1845(5)  .0686(4)  .046(2) Uani d . 1 . C
  H31A  .6035  .2000  .1242  .080 Uiso d R 1 . H
  C32  .4720(6)  .1830(5)  .0441(3)  .0322(13) Uani d . 1 . C
  Cl1  .2204(2)  .48087(15)  .91089(10)  .0520(5) Uani d . 1 . Cl
  Cl2  -.1615(2)  -.1109(2)  .18492(12)  .0694(6) Uani d . 1 . Cl
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  .0385(5)  .0354(4)  .0306(4)  -.0158(4)  -.0059(3)  -.0038(3)
  N1  .051(3)  .041(3)  .035(3)  -.016(3)  -.006(3)  -.007(2)
  N2  .044(3)  .051(3)  .030(3)  -.023(3)  -.002(2)  -.012(2)
  N3  .044(3)  .038(3)  .030(3)  -.015(2)  -.004(2)  -.006(2)
  N4  .049(3)  .054(3)  .065(4)  -.031(3)  -.008(3)  -.008(3)
  N5  .051(3)  .036(3)  .061(4)  -.009(3)  -.009(3)  -.012(3)
  N6  .042(3)  .033(3)  .041(3)  -.014(2)  -.006(2)  -.003(2)
  N7  .041(3)  .033(3)  .035(3)  -.015(2)  -.009(2)  -.002(2)
  N8  .035(3)  .039(3)  .033(3)  -.012(2)  -.010(2)  -.004(2)
  N9  .048(3)  .034(3)  .030(3)  -.012(2)  -.011(2)  -.004(2)
  N10  .054(4)  .043(3)  .038(3)  -.025(3)  .001(3)  .000(2)
  C1  .049(4)  .046(4)  .051(4)  -.020(3)  .002(3)  -.002(3)
  C2  .035(4)  .044(4)  .043(4)  -.017(3)  .004(3)  -.015(3)
  C3  .043(4)  .048(4)  .039(4)  -.019(3)  -.005(3)  -.016(3)
  C4  .053(4)  .062(4)  .038(4)  -.021(4)  -.010(3)  -.013(3)
  C5  .072(5)  .080(5)  .043(4)  -.027(4)  -.011(4)  -.008(4)
  C6  .092(6)  .108(7)  .063(5)  -.042(6)  -.037(5)  -.013(5)
  C7  .059(5)  .087(6)  .086(6)  -.035(4)  -.023(4)  -.019(5)
  C8  .042(4)  .063(4)  .048(4)  -.015(3)  -.009(3)  -.016(4)
  C9  .061(5)  .041(4)  .053(4)  -.021(4)  -.009(4)  .003(3)
  C10  .047(4)  .044(4)  .049(4)  -.016(3)  -.010(3)  -.012(3)
  C11  .036(4)  .052(4)  .048(4)  -.014(3)  -.006(3)  -.012(3)
  C12  .041(4)  .047(4)  .043(4)  -.013(3)  -.011(3)  -.011(3)
  C13  .043(4)  .064(4)  .042(4)  -.014(3)  -.006(3)  -.007(3)
  C14  .063(5)  .092(6)  .036(4)  -.033(5)  .001(4)  -.009(4)
  C15  .068(5)  .101(7)  .046(5)  -.026(5)  .007(4)  -.030(5)
  C16  .047(4)  .080(5)  .071(5)  -.009(4)  .001(4)  -.045(5)
  C17  .042(4)  .055(4)  .049(4)  -.020(3)  -.006(3)  -.011(3)
  C18  .036(4)  .040(4)  .036(3)  -.016(3)  .001(3)  -.003(3)
  C19  .056(4)  .038(4)  .028(3)  -.018(3)  -.004(3)  -.001(3)
  C20  .081(6)  .042(4)  .040(4)  -.019(4)  -.008(4)  .001(3)
  C21  .107(7)  .042(4)  .043(4)  -.008(5)  -.016(4)  .005(3)
  C22  .066(5)  .061(5)  .057(5)  .002(4)  -.021(4)  -.002(4)
  C23  .054(4)  .049(4)  .039(4)  -.014(3)  -.012(3)  -.004(3)
  C24  .050(4)  .044(4)  .027(3)  -.014(3)  -.004(3)  -.010(3)
  C25  .045(4)  .048(4)  .038(4)  -.018(3)  -.014(3)  -.005(3)
  C26  .040(4)  .030(3)  .035(3)  -.009(3)  -.012(3)  -.003(3)
  C27  .039(4)  .031(3)  .037(4)  -.011(3)  -.003(3)  -.010(3)
  C28  .062(5)  .039(4)  .039(4)  -.013(3)  -.005(4)  -.004(3)
  C29  .054(4)  .043(4)  .046(4)  -.012(3)  .009(3)  -.007(3)
  C30  .039(4)  .048(4)  .060(4)  -.013(3)  -.004(3)  -.009(3)
  C31  .046(4)  .053(4)  .044(4)  -.015(3)  -.012(3)  -.013(3)
  C32  .036(4)  .033(3)  .028(3)  -.010(3)  -.007(3)  -.001(3)
  Cl1  .0490(10)  .0529(10)  .0496(10)  -.0111(8)  -.0099(8)  .0052(8)
  Cl2  .0831(14)  .0519(11)  .0886(14)  -.0222(10)  -.0468(11)  -.0049(10)
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 N2 . 2.053(5) y
  Ni1 N8 . 2.057(4) y
  Ni1 N3 . 2.061(5) y
  Ni1 N7 . 2.109(4) y
  Ni1 N6 . 2.164(4) y
  Ni1 N1 . 2.173(4) y
  N1 C9 . 1.459(7) ?
  N1 C1 . 1.480(7) ?
  N2 C2 . 1.310(7) ?
  N2 C3 . 1.390(7) ?
  N3 C10 . 1.321(7) ?
  N3 C12 . 1.397(7) ?
  N4 C2 . 1.348(7) ?
  N4 C8 . 1.378(7) ?
  N5 C10 . 1.349(7) ?
  N5 C11 . 1.397(7) ?
  N6 C17 . 1.465(7) ?
  N6 C25 . 1.475(7) ?
  N7 C18 . 1.311(7) ?
  N7 C24 . 1.391(7) ?
  N8 C26 . 1.318(6) ?
  N8 C32 . 1.390(7) ?
  N9 C26 . 1.346(7) ?
  N9 C27 . 1.385(7) ?
  N10 C18 . 1.348(7) ?
  N10 C19 . 1.383(7) ?
  C1 C2 . 1.492(8) ?
  C3 C4 . 1.384(8) ?
  C3 C8 . 1.390(8) ?
  C4 C5 . 1.390(8) ?
  C5 C6 . 1.375(9) ?
  C6 C7 . 1.388(9) ?
  C7 C8 . 1.392(9) ?
  C9 C10 . 1.493(8) ?
  C11 C16 . 1.385(8) ?
  C11 C12 . 1.390(8) ?
  C12 C13 . 1.385(8) ?
  C13 C14 . 1.383(8) ?
  C14 C15 . 1.372(10) ?
  C15 C16 . 1.387(9) ?
  C17 C18 . 1.487(8) ?
  C19 C20 . 1.385(8) ?
  C19 C24 . 1.415(8) ?
  C20 C21 . 1.381(9) ?
  C21 C22 . 1.395(10) ?
  C22 C23 . 1.381(8) ?
  C23 C24 . 1.386(8) ?
  C25 C26 . 1.493(8) ?
  C27 C28 . 1.379(8) ?
  C27 C32 . 1.408(7) ?
  C28 C29 . 1.393(8) ?
  C29 C30 . 1.386(8) ?
  C30 C31 . 1.389(8) ?
  C31 C32 . 1.391(8) ?