#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200560.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_2200560
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m393
_journal_page_last  m395
_publ_section_title
;
Two--dimensional network of C---H...Cl---Co hydrogen bonds in the
structure of 1,1,4,4-tetraisopropylpiperazinium tetrachlorocobaltate(II)
;
loop_
_publ_author_name
  'Mahmoudkhani, Amir H.'
  'Langer, Vratislav'
  'Casari, Barbara M.'
_chemical_formula_moiety  'C16 H36 N2 2+, CoCl4 2-'
_chemical_formula_sum  'C16 H36 Cl4 Co N2'
_chemical_formula_iupac  '(C16 H36 N2) [Co Cl4]'
_chemical_formula_weight  457.20
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  7.1245(3)
_cell_length_b  17.1830(7)
_cell_length_c  17.3367(7)
_cell_angle_alpha  90.00
_cell_angle_beta  94.6400(10)
_cell_angle_gamma  90.00
_cell_volume  2115.41(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  183(2)
_exptl_crystal_density_diffrn  1.436
_diffrn_ambient_temperature  183(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
  Co1  .34051(4)  .867580(16)  .221751(16)  .01777(8) Uani d . 1 . . Co
  Cl1  .19347(8)  .98156(3)  .18424(3)  .02645(13) Uani d . 1 . . Cl
  Cl2  .60844(8)  .86655(3)  .15938(4)  .02959(14) Uani d . 1 . . Cl
  Cl3  .18439(8)  .75342(3)  .19574(3)  .02979(14) Uani d . 1 . . Cl
  Cl4  .41649(8)  .86937(3)  .35253(3)  .02717(13) Uani d . 1 . . Cl
  N1  .7340(2) 1.13133(9)  .14845(10)  .0154(3) Uani d . 1 . . N
  N2  .7753(2) 1.10352(9)  .32423(10)  .0150(3) Uani d . 1 . . N
  C3  .8255(3) 1.17883(11)  .28536(11)  .0167(4) Uani d . 1 . . C
  H3A  .9298 1.2041  .3172  .020(6) Uiso calc R 1 . . H
  H3B  .7154 1.2141  .2839  .016(6) Uiso calc R 1 . . H
  C1  .6866(3) 1.05525(11)  .18729(11)  .0172(4) Uani d . 1 . . C
  H1A  .7981 1.0207  .1888  .013(5) Uiso calc R 1 . . H
  H1B  .5834 1.0293  .1553  .019(6) Uiso calc R 1 . . H
  C24  .6724(3) 1.12646(12)  .39734(12)  .0193(4) Uani d . 1 . . C
  H24  .5495 1.1496  .3769  .041(8) Uiso calc R 1 . . H
  C13  .5549(3) 1.18336(12)  .13826(12)  .0195(4) Uani d . 1 . . C
  H13  .4948 1.1791  .1883  .019(6) Uiso calc R 1 . . H
  C2  .6277(3) 1.06464(12)  .26899(11)  .0162(4) Uani d . 1 . . C
  H2A  .5106 1.0958  .2671  .020(6) Uiso calc R 1 . . H
  H2B  .5990 1.0126  .2896  .019(6) Uiso calc R 1 . . H
  C26  .6219(3) 1.05716(13)  .44540(13)  .0239(5) Uani d . 1 . . C
  H26A  .7363 1.0360  .4728  .021(6) Uiso calc R 1 . . H
  H26B  .5624 1.0171  .4115  .029(7) Uiso calc R 1 . . H
  H26C  .5342 1.0735  .4830  .044(8) Uiso calc R 1 . . H
  C21  .9530(3) 1.05105(12)  .33717(12)  .0194(4) Uani d . 1 . . C
  H21 1.0172 1.0544  .2881  .024(6) Uiso calc R 1 . . H
  C11  .4082(3) 1.15292(14)  .07670(14)  .0273(5) Uani d . 1 . . C
  H11A  .2890 1.1805  .0807  .050(9) Uiso calc R 1 . . H
  H11B  .3893 1.0971  .0845  .037(8) Uiso calc R 1 . . H
  H11C  .4522 1.1616  .0253  .038(8) Uiso calc R 1 . . H
  C14  .8736(3) 1.17987(14)  .02430(13)  .0277(5) Uani d . 1 . . C
  H14A  .9611 1.1649  -.0139  .030(7) Uiso calc R 1 . . H
  H14B  .9301 1.2213  .0574  .034(7) Uiso calc R 1 . . H
  H14C  .7558 1.1987  -.0024  .024(7) Uiso calc R 1 . . H
  C16  .8329(3) 1.10958(13)  .07380(12)  .0208(4) Uani d . 1 . . C
  H16  .9591 1.0885  .0928  .021(6) Uiso calc R 1 . . H
  C23 1.0962(3) 1.08064(15)  .40022(15)  .0321(5) Uani d . 1 . . C
  H23A 1.0491 1.0714  .4510  .038(8) Uiso calc R 1 . . H
  H23B 1.1160 1.1366  .3932  .050(10) Uiso calc R 1 . . H
  H23C 1.2157 1.0530  .3971  .051(9) Uiso calc R 1 . . H
  C4  .8837(3) 1.16894(11)  .20386(11)  .0166(4) Uani d . 1 . . C
  H4A  .9150 1.2207  .1833  .019(6) Uiso calc R 1 . . H
  H4B  .9992 1.1367  .2057  .024(7) Uiso calc R 1 . . H
  C12  .5921(3) 1.26985(12)  .12786(14)  .0270(5) Uani d . 1 . . C
  H12A  .6473 1.2783  .0785  .019(6) Uiso calc R 1 . . H
  H12B  .6798 1.2883  .1704  .043(8) Uiso calc R 1 . . H
  H12C  .4734 1.2986  .1279  .045(8) Uiso calc R 1 . . H
  C15  .7382(4) 1.04495(14)  .02480(13)  .0295(5) Uani d . 1 . . C
  H15A  .6163 1.0633  .0015  .049(9) Uiso calc R 1 . . H
  H15B  .7189  .9996  .0575  .042(8) Uiso calc R 1 . . H
  H15C  .8185 1.0303  -.0162  .047(9) Uiso calc R 1 . . H
  C22  .9133(3)  .96463(13)  .34826(14)  .0267(5) Uani d . 1 . . C
  H22A 1.0326  .9360  .3538  .041(8) Uiso calc R 1 . . H
  H22B  .8358  .9450  .3032  .043(9) Uiso calc R 1 . . H
  H22C  .8461  .9575  .3949  .034(7) Uiso calc R 1 . . H
  C25  .7697(4) 1.18917(14)  .44820(14)  .0309(5) Uani d . 1 . . C
  H25A  .6876 1.2048  .4882  .060(10) Uiso calc R 1 . . H
  H25B  .7960 1.2344  .4163  .077(12) Uiso calc R 1 . . H
  H25C  .8882 1.1687  .4728  .045(9) 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
  Co1  .02212(15)  .01060(13)  .02071(15)  -.00007(10)  .00251(10)
  -.00061(10)
  Cl1  .0319(3)  .0205(3)  .0278(3)  .0100(2)  .0072(2)  .0048(2)
  Cl2  .0330(3)  .0123(2)  .0460(3)  .0011(2)  .0187(3)  .0005(2)
  Cl3  .0310(3)  .0211(3)  .0377(3)  -.0098(2)  .0053(2)  -.0066(2)
  Cl4  .0338(3)  .0254(3)  .0218(3)  .0008(2)  -.0011(2)  -.0015(2)
  N1  .0200(8)  .0099(7)  .0161(8)  .0000(6)  .0008(6)  .0017(6)
  N2  .0198(8)  .0084(7)  .0168(8)  -.0013(6)  .0007(6)  .0001(6)
  C3  .0245(10)  .0076(8)  .0174(9)  -.0022(7)  -.0009(7)  .0010(7)
  C1  .0243(10)  .0091(8)  .0178(9)  -.0020(7)  -.0004(8)  .0010(7)
  C24  .0258(10)  .0148(9)  .0177(9)  .0031(8)  .0045(8)  -.0008(7)
  C13  .0209(10)  .0145(9)  .0229(10)  .0013(8)  -.0001(8)  .0024(8)
  C2  .0198(9)  .0121(9)  .0164(9)  -.0032(7)  -.0013(7)  -.0004(7)
  C26  .0317(12)  .0187(10)  .0225(11)  -.0040(9)  .0089(9)  .0009(8)
  C21  .0202(10)  .0145(9)  .0234(10)  .0048(7)  .0011(8)  .0040(8)
  C11  .0274(11)  .0222(11)  .0308(12)  -.0010(9)  -.0071(9)  .0058(9)
  C14  .0341(13)  .0286(12)  .0211(11)  -.0044(10)  .0060(9)  .0052(9)
  C16  .0265(11)  .0194(10)  .0170(10)  .0021(8)  .0051(8)  -.0002(8)
  C23  .0276(12)  .0280(13)  .0386(14)  -.0020(10)  -.0097(10)  .0094(11)
  C4  .0193(9)  .0124(9)  .0177(9)  -.0026(7)  -.0007(7)  .0014(7)
  C12  .0309(12)  .0137(10)  .0354(13)  .0028(9)  -.0036(10)  .0037(9)
  C15  .0438(14)  .0236(12)  .0216(11)  -.0023(10)  .0055(10)  -.0047(9)
  C22  .0321(12)  .0132(10)  .0352(13)  .0054(9)  .0048(10)  .0059(9)
  C25  .0502(15)  .0189(11)  .0246(11)  -.0088(10)  .0088(11)  -.0063(9)
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
  Co1 Cl1 . 2.2904(6) yes
  Co1 Cl2 . 2.2688(6) yes
  Co1 Cl3 . 2.2819(6) yes
  Co1 Cl4 . 2.2883(6) yes
  N1 C4 . 1.520(3) ?
  N1 C1 . 1.521(2) ?
  N1 C13 . 1.557(3) ?
  N1 C16 . 1.568(3) ?
  N2 C3 . 1.515(2) ?
  N2 C2 . 1.519(3) ?
  N2 C24 . 1.565(3) ?
  N2 C21 . 1.556(3) ?
  C3 C4 . 1.514(3) ?
  C3 H3A .  .9900 ?
  C3 H3B .  .9900 ?
  C1 C2 . 1.518(3) ?
  C1 H1A .  .9900 ?
  C1 H1B .  .9900 ?
  C24 C26 . 1.513(3) ?
  C24 C25 . 1.523(3) ?
  C24 H24 . 1.0000 ?
  C13 C12 . 1.523(3) ?
  C13 C11 . 1.525(3) ?
  C13 H13 . 1.0000 ?
  C2 H2A .  .9900 ?
  C2 H2B .  .9900 ?
  C26 H26A .  .9800 ?
  C26 H26B .  .9800 ?
  C26 H26C .  .9800 ?
  C21 C23 . 1.521(3) ?
  C21 C22 . 1.527(3) ?
  C21 H21 . 1.0000 ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C11 H11C .  .9800 ?
  C14 C16 . 1.523(3) ?
  C14 H14A .  .9800 ?
  C14 H14B .  .9800 ?
  C14 H14C .  .9800 ?
  C16 C15 . 1.522(3) ?
  C16 H16 . 1.0000 ?
  C23 H23A .  .9800 ?
  C23 H23B .  .9800 ?
  C23 H23C .  .9800 ?
  C4 H4A .  .9900 ?
  C4 H4B .  .9900 ?
  C12 H12A .  .9800 ?
  C12 H12B .  .9800 ?
  C12 H12C .  .9800 ?
  C15 H15A .  .9800 ?
  C15 H15B .  .9800 ?
  C15 H15C .  .9800 ?
  C22 H22A .  .9800 ?
  C22 H22B .  .9800 ?
  C22 H22C .  .9800 ?
  C25 H25A .  .9800 ?
  C25 H25B .  .9800 ?
  C25 H25C .  .9800 ?