#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200504.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_2200504
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m315
_journal_page_last  m317
_publ_section_title
;
Acetonitrile{N-[2-(4,7-dimethyl-1,4,7-triazacyclonon-1-yl)ethyl]-N-[(1-
methylbenzimidazol-2-yl)methyl]methylamine}nickel(II) bis(perchlorate)
acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall -P_2ybc
loop_
_publ_author_name
  'Daly, Robert I.'
  'Taylor, Max R.'
  'Martin, Lisandra L.'
_chemical_formula_moiety  'C22 H37 Ni1 N7 2+, 2Cl O4 1-, C2 H3 N'
_chemical_formula_sum            'C24 H40 Cl2 N8 Ni O8'
_[local]_cod_chemical_formula_sum_orig 'C24 H40 Cl2 N8 Ni1 O8'
_chemical_formula_iupac  '[Ni (C2 H3 N) (C20 H34 N6)] (Cl O4)2, C2 H3 N'
_chemical_formula_weight  698.23
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,1/2+y,1/2-z
  -x,-y,-z
  +x,1/2-y,1/2+z
_cell_length_a  10.4740(10)
_cell_length_b  30.475(2)
_cell_length_c  10.5720(10)
_cell_angle_alpha  90.00
_cell_angle_beta  111.540(10)
_cell_angle_gamma  90.00
_cell_volume  3138.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.477
_diffrn_ambient_temperature  293
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Ni .24536(4) .613827(13) .18773(4) .03486(18) Uani ? ? 1.00000 ? ?
  N1 .0544(3) .58995(9) .1622(3) .0411(12) Uani ? ? 1.00000 ? ?
  N2 .3106(3) .58613(9) .3833(3) .0448(13) Uani ? ? 1.00000 ? ?
  N3 .1842(3) .66778(9) .2880(3) .0512(15) Uani ? ? 1.00000 ? ?
  N4 .1492(3) .63397(9) -.0253(3) .0437(13) Uani ? ? 1.00000 ? ?
  N5 .2835(3) .55403(9) .0802(2) .0372(12) Uani ? ? 1.00000 ? ?
  N6 .2864(3) .53301(9) -.1206(3) .0417(13) Uani ? ? 1.00000 ? ?
  N7 .4311(3) .63979(10) .2070(3) .0532(16) Uani ? ? 1.00000 ? ?
  C21 .5312(4) .65544(12) .2199(4) .0534(19) Uani ? ? 1.00000 ? ?
  C22 .6639(4) .67568(16) .2380(6) .085(3) Uani ? ? 1.00000 ? ?
  C1 .0841(4) .54982(12) .2476(4) .0500(17) Uani ? ? 1.00000 ? ?
  C2 .1930(4) .55896(12) .3889(3) .0536(18) Uani ? ? 1.00000 ? ?
  C3 .3369(4) .62410(13) .4782(4) .058(2) Uani ? ? 1.00000 ? ?
  C4 .2216(5) .65591(14) .4346(4) .063(2) Uani ? ? 1.00000 ? ?
  C5 .0329(4) .66887(13) .2194(4) .060(2) Uani ? ? 1.00000 ? ?
  C6 -.0263(4) .62266(13) .2066(4) .0541(19) Uani ? ? 1.00000 ? ?
  C7 .4402(4) .56060(13) .4228(4) .062(2) Uani ? ? 1.00000 ? ?
  C8 .2430(5) .71145(13) .2803(5) .077(2) Uani ? ? 1.00000 ? ?
  C9 -.0117(3) .57974(13) .0152(4) .0498(17) Uani ? ? 1.00000 ? ?
  C10 .0039(4) .61843(14) -.0685(3) .0545(18) Uani ? ? 1.00000 ? ?
  C11 .2258(4) .61114(12) -.0984(3) .0498(17) Uani ? ? 1.00000 ? ?
  C12 .2650(3) .56581(11) -.0455(3) .0392(14) Uani ? ? 1.00000 ? ?
  C13 .3216(3) .49613(11) -.0397(3) .0407(15) Uani ? ? 1.00000 ? ?
  C14 .3566(3) .45436(12) -.0656(4) .0505(17) Uani ? ? 1.00000 ? ?
  C15 .3837(4) .42408(13) .0378(4) .058(2) Uani ? ? 1.00000 ? ?
  C16 .3714(4) .43516(12) .1602(4) .0542(18) Uani ? ? 1.00000 ? ?
  C17 .3372(3) .47717(12) .1864(3) .0462(16) Uani ? ? 1.00000 ? ?
  C18 .3171(3) .50916(11) .0856(3) .0386(14) Uani ? ? 1.00000 ? ?
  C19 .2743(4) .53531(15) -.2638(4) .062(2) Uani ? ? 1.00000 ? ?
  C20 .1489(5) .68062(13) -.0636(4) .068(2) Uani ? ? 1.00000 ? ?
  N8 -.0370(6) .7722(2) .0019(6) .121(4) Uani ? ? 1.00000 ? ?
  C23 -.1066(6) .77874(17) .0589(6) .083(3) Uani ? ? 1.00000 ? ?
  C24 -.1982(6) .7869(2) .1287(6) .105(4) Uani ? ? 1.00000 ? ?
  Cl1 .1414(4) .41985(12) .4590(4) .0601(17) Uani ? ? .624(7) ? ?
  O11 .0246(5) .39330(18) .4497(8) .087(4) Uani ? ? .624(7) ? ?
  O12 .2418(7) .39321(19) .4315(9) .125(5) Uani ? ? .624(7) ? ?
  O13 .2011(8) .4380(2) .5939(5) .160(8) Uani ? ? .624(7) ? ?
  O14 .0982(7) .4550(2) .3612(7) .141(6) Uani ? ? .624(7) ? ?
  Cl1' .1410(7) .42525(19) .4813(7) .054(2) Uani ? ? .376(7) ? ?
  O11' .0427(14) .3916(4) .4216(13) .156(13) Uani ? ? .376(7) ? ?
  O12' .2060(12) .4342(4) .3853(11) .125(10) Uani ? ? .376(7) ? ?
  O13' .2435(10) .4129(5) .6100(10) .131(10) Uani ? ? .376(7) ? ?
  O14' .0704(16) .4639(3) .4989(15) .135(10) Uani ? ? .376(7) ? ?
  Cl2 .5658(6) .69624(14) -.1533(5) .078(2) Uani ? ? .506(11) ? ?
  O21 .7015(13) .6831(10) -.0655(8) .106(6) Uani ? ? .506(11) ? ?
  O22 .562(3) .74323(15) -.1706(18) .121(7) Uani ? ? .506(11) ? ?
  O23 .5314(12) .6753(5) -.2837(9) .197(12) Uani ? ? .506(11) ? ?
  O24 .4681(15) .6836(8) -.0934(13) .135(9) Uani ? ? .506(11) ? ?
  Cl2' .5339(7) .69945(14) -.1806(6) .077(2) Uani ? ? .494(11) ? ?
  O21' .6716(8) .6826(3) -.1379(13) .196(14) Uani ? ? .494(11) ? ?
  O22' .4388(10) .6636(3) -.2025(14) .130(7) Uani ? ? .494(11) ? ?
  O23' .5221(13) .7280(4) -.0766(12) .237(16) Uani ? ? .494(11) ? ?
  O24' .5029(12) .7238(4) -.3050(10) .171(10) Uani ? ? .494(11) ? ?
  H1a .00257 .53974 .25688 .08000 Uiso ? ? 1.00000 ? ?
  H1b .11806 .52768 .20404 .08000 Uiso ? ? 1.00000 ? ?
  H2a .15088 .57470 .44142 .08000 Uiso ? ? 1.00000 ? ?
  H2b .22776 .53197 .43270 .08000 Uiso ? ? 1.00000 ? ?
  H3a .35282 .61355 .56860 .08000 Uiso ? ? 1.00000 ? ?
  H3b .41944 .63871 .48101 .08000 Uiso ? ? 1.00000 ? ?
  H4a .14310 .64263 .44761 .08000 Uiso ? ? 1.00000 ? ?
  H4b .24536 .68161 .49037 .08000 Uiso ? ? 1.00000 ? ?
  H5a -.00579 .68679 .26978 .08000 Uiso ? ? 1.00000 ? ?
  H5b .00982 .68100 .13038 .08000 Uiso ? ? 1.00000 ? ?
  H6a -.03040 .61420 .29207 .08000 Uiso ? ? 1.00000 ? ?
  H6b -.11982 .62327 .14099 .08000 Uiso ? ? 1.00000 ? ?
  H9a .03120 .55414 -.00410 .08000 Uiso ? ? 1.00000 ? ?
  H9b -.10634 .57343 -.00540 .08000 Uiso ? ? 1.00000 ? ?
  H10a -.02646 .60902 -.16183 .08000 Uiso ? ? 1.00000 ? ?
  H10b -.05230 .64136 -.06044 .08000 Uiso ? ? 1.00000 ? ?
  H11a .16765 .60972 -.19237 .08000 Uiso ? ? 1.00000 ? ?
  H11b .30510 .62743 -.08868 .08000 Uiso ? ? 1.00000 ? ?
  H14 .36419 .44669 -.14978 .08000 Uiso ? ? 1.00000 ? ?
  H15 .40812 .39451 .02436 .08000 Uiso ? ? 1.00000 ? ?
  H16 .38666 .41290 .23172 .08000 Uiso ? ? 1.00000 ? ?
  H17 .32670 .48401 .27082 .08000 Uiso ? ? 1.00000 ? ?
  H19a .36287 .53298 -.26882 .09100 Uiso ? ? 1.00000 ? ?
  H19b .23350 .56229 -.30229 .09100 Uiso ? ? 1.00000 ? ?
  H19c .21857 .51164 -.31306 .09100 Uiso ? ? 1.00000 ? ?
  H22a .67766 .67515 .15390 .12500 Uiso ? ? 1.00000 ? ?
  H22b .73555 .66043 .30491 .12500 Uiso ? ? 1.00000 ? ?
  H22c .66326 .70556 .26560 .12500 Uiso ? ? 1.00000 ? ?
  H24a -.23055 .81663 .11277 .15300 Uiso ? ? 1.00000 ? ?
  H24b -.15152 .78290 .22383 .15300 Uiso ? ? 1.00000 ? ?
  H24c -.27468 .76772 .09696 .15300 Uiso ? ? 1.00000 ? ?
  H7a .51138 .57906 .41734 .10000 Uiso ? ? 1.00000 ? ?
  H7b .42807 .53654 .36225 .10000 Uiso ? ? 1.00000 ? ?
  H7c .46401 .55017 .51277 .10000 Uiso ? ? 1.00000 ? ?
  H8a .21973 .71932 .18817 .10000 Uiso ? ? 1.00000 ? ?
  H8b .33936 .71047 .32511 .10000 Uiso ? ? 1.00000 ? ?
  H8c .20535 .73240 .32413 .10000 Uiso ? ? 1.00000 ? ?
  H20a .24154 .69082 -.03702 .10000 Uiso ? ? 1.00000 ? ?
  H20b .10212 .69758 -.01958 .10000 Uiso ? ? 1.00000 ? ?
  H20c .10521 .68357 -.15950 .10000 Uiso ? ? 1.00000 ? ?
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 .0298(2) .0396(2) .0344(2) -.00436(18) .01088(17) .00013(18)
  N1 .0326(13) .0508(16) .0415(14) -.0072(12) .0154(13) -.0035(13)
  N2 .0440(16) .0522(16) .0332(14) -.0045(14) .0084(14) -.0031(13)
  N3 .0531(18) .0437(16) .0576(18) -.0010(14) .0211(16) -.0076(14)
  N4 .0453(16) .0452(15) .0409(15) .0051(13) .0163(14) .0088(12)
  N5 .0348(13) .0450(15) .0316(12) .0012(12) .0120(12) .0015(11)
  N6 .0348(14) .0586(18) .0324(14) -.0015(13) .0133(12) -.0044(13)
  N7 .0446(17) .0562(19) .063(2) -.0124(15) .0242(16) -.0054(15)
  C21 .046(2) .052(2) .066(2) -.0092(18) .026(2) -.010(2)
  C22 .052(2) .088(3) .124(4) -.030(2) .044(3) -.029(3)
  C1 .049(2) .056(2) .052(2) -.0135(18) .0270(18) -.0018(17)
  C2 .065(2) .056(2) .0426(19) -.0126(19) .022(2) .0037(17)
  C3 .063(2) .065(3) .0408(18) -.005(2) .012(2) -.0149(18)
  C4 .072(3) .071(3) .048(2) -.007(2) .024(2) -.019(2)
  C5 .052(2) .063(2) .067(3) .0121(19) .024(2) -.008(2)
  C6 .0372(18) .068(2) .063(2) .0038(17) .0246(18) -.002(2)
  C7 .058(2) .064(2) .048(2) .009(2) .000(2) -.0015(18)
  C8 .087(3) .048(2) .095(3) -.012(2) .030(3) -.016(2)
  C9 .0281(16) .070(2) .0447(19) -.0074(16) .0052(16) -.0069(18)
  C10 .0379(18) .078(3) .0400(18) .0089(19) .0053(17) .0013(18)
  C11 .053(2) .059(2) .0404(17) .0010(18) .0206(17) .0088(17)
  C12 .0304(15) .053(2) .0338(16) -.0028(15) .0117(14) .0001(15)
  C13 .0275(15) .057(2) .0384(17) -.0053(15) .0125(15) -.0038(16)
  C14 .0359(18) .057(2) .057(2) -.0015(17) .0154(18) -.0172(18)
  C15 .038(2) .050(2) .078(3) .0037(17) .010(2) -.009(2)
  C16 .041(2) .054(2) .055(2) .0034(17) .0037(19) .0016(18)
  C17 .0382(17) .051(2) .0411(18) -.0025(16) .0053(16) .0011(15)
  C18 .0283(16) .0468(18) .0381(16) -.0026(14) .0094(14) -.0043(15)
  C19 .057(2) .095(3) .0342(17) .000(2) .0187(18) -.005(2)
  C20 .083(3) .055(2) .067(3) .016(2) .030(3) .022(2)
  N8 .118(4) .130(4) .134(5) .032(4) .068(4) .033(4)
  C23 .089(4) .073(3) .082(3) .003(3) .025(3) .008(3)
  C24 .106(4) .113(5) .097(4) -.021(4) .041(4) -.008(3)
  Cl1 .063(2) .0694(18) .0490(19) -.0063(14) .0218(14) -.0129(12)
  O11 .071(4) .108(6) .095(5) -.015(4) .046(4) .011(4)
  O12 .081(4) .134(6) .166(7) -.007(4) .051(5) -.061(6)
  O13 .166(10) .178(10) .090(6) .004(8) -.009(6) -.068(6)
  O14 .193(9) .093(5) .159(7) .004(5) .089(7) .038(5)
  Cl1' .059(3) .066(3) .038(2) -.020(2) .0200(18) -.013(2)
  O11' .173(15) .199(18) .118(11) -.140(14) .080(11) -.073(10)
  O12' .130(11) .161(14) .119(9) -.011(10) .085(9) .021(9)
  O13' .112(10) .166(15) .086(8) .002(10) .004(7) .045(9)
  O14' .107(9) .113(9) .197(16) -.002(7) .071(10) -.041(9)
  Cl2 .075(2) .072(2) .089(2) -.0074(18) .035(2) .0129(19)
  O21 .096(6) .100(6) .110(7) .007(5) .023(5) .022(5)
  O22 .125(7) .049(4) .209(14) .006(4) .086(9) .001(6)
  O23 .211(14) .248(18) .119(9) -.048(13) .045(9) -.114(11)
  O24 .109(7) .112(8) .223(15) -.010(6) .107(9) .044(9)
  Cl2' .095(3) .047(2) .094(3) -.0084(17) .040(3) -.0107(18)
  O21' .077(7) .263(17) .27(2) .053(10) .087(11) .117(15)
  O22' .143(9) .119(8) .127(9) -.045(7) .048(8) -.007(7)
  O23' .196(16) .30(2) .154(13) .100(17) -.011(11) -.119(15)
  O24' .204(13) .138(11) .177(12) -.031(10) .079(10) .048(10)
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
  Ni N1 . . 2.051(3) yes
  Ni N2 . . 2.101(3) yes
  Ni N3 . . 2.176(3) yes
  Ni N4 . . 2.190(3) yes
  Ni N5 . . 2.260(3) yes
  Ni N7 . . 2.040(3) yes
  N1 C1 . . 1.484(5) ?
  N1 C6 . . 1.490(5) ?
  N1 C9 . . 1.484(4) ?
  N2 C2 . . 1.503(5) ?
  N2 C3 . . 1.490(5) ?
  N2 C7 . . 1.485(5) ?
  N3 C4 . . 1.497(5) ?
  N3 C5 . . 1.481(5) ?
  N3 C8 . . 1.481(5) ?
  N4 C10 . . 1.496(5) ?
  N4 C11 . . 1.476(5) ?
  N4 C20 . . 1.478(5) ?
  N5 C12 . . 1.321(4) ?
  N5 C18 . . 1.408(4) ?
  N6 C12 . . 1.345(5) ?
  N6 C13 . . 1.378(4) ?
  N6 C19 . . 1.473(5) ?
  N7 C21 . . 1.114(5) ?
  C21 C22 . . 1.468(6) ?
  C22 H22a . . .952 ?
  C22 H22b . . .943 ?
  C22 H22c . . .957 ?
  C1 C2 . . 1.535(4) ?
  C1 H1a . . .946 ?
  C1 H1b . . .956 ?
  C2 H2a . . .956 ?
  C2 H2b . . .949 ?
  C3 C4 . . 1.483(6) ?
  C3 H3a . . .963 ?
  C3 H3b . . .964 ?
  C4 H4a . . .971 ?
  C4 H4b . . .957 ?
  C5 C6 . . 1.525(6) ?
  C5 H5a . . .951 ?
  C5 H5b . . .956 ?
  C6 H6a . . .955 ?
  C6 H6b . . .970 ?
  C7 H7a . . .952 ?
  C7 H7b . . .951 ?
  C7 H7c . . .946 ?
  C8 H8a . . .944 ?
  C8 H8b . . .945 ?
  C8 H8c . . .955 ?
  C9 C10 . . 1.518(6) ?
  C9 H9a . . .959 ?
  C9 H9b . . .953 ?
  C10 H10a . . .963 ?
  C10 H10b . . .937 ?
  C11 C12 . . 1.490(5) ?
  C11 H11a . . .957 ?
  C11 H11b . . .941 ?
  C13 C14 . . 1.380(5) ?
  C13 C18 . . 1.400(5) ?
  C14 C15 . . 1.378(6) ?
  C14 H14 . . .951 ?
  C15 C16 . . 1.389(7) ?
  C15 H15 . . .961 ?
  C16 C17 . . 1.384(5) ?
  C16 H16 . . .984 ?
  C17 C18 . . 1.402(5) ?
  C17 H17 . . .961 ?
  C19 H19a . . .951 ?
  C19 H19b . . .947 ?
  C19 H19c . . .953 ?
  C20 H20a . . .957 ?
  C20 H20b . . .945 ?
  C20 H20c . . .951 ?
  N8 C23 . . 1.120(10) ?
  C23 C24 . . 1.431(10) ?
  C24 H24a . . .960 ?
  C24 H24b . . .951 ?
  C24 H24c . . .948 ?
  Cl1 O11 . . 1.439 ?
  Cl1 O12 . . 1.440 ?
  Cl1 O13 . . 1.441 ?
  Cl1 O14 . . 1.441 ?
  Cl1' O11' . . 1.427 ?
  Cl1' O12' . . 1.440 ?
  Cl1' O13' . . 1.440 ?
  Cl1' O14' . . 1.439 ?
  Cl2 O21 . . 1.440 ?
  Cl2 O22 . . 1.442 ?
  Cl2 O23 . . 1.439 ?
  Cl2 O24 . . 1.440 ?
  Cl2' O21' . . 1.439 ?
  Cl2' O22' . . 1.438 ?
  Cl2' O23' . . 1.442 ?
  Cl2' O24' . . 1.440 ?