#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008094.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_2008094
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  43
_journal_page_last  46
_publ_section_title
;
  Cobalt(II) Complexes of Piperazine and Derivatives:
  1-Methylpiperazin-4-ium Trichloro(1-methylpiperazine-N^4^)cobaltate(II)
;
loop_
_publ_author_name
  'Marzotto, Armando'
  'Clemente, Dore Augusto'
  'Valle, Giovanni'
_chemical_formula_moiety  'C5 H13 N2 1+ , C5 H12 Cl3 Co N2 1-'
_chemical_formula_sum  'C10 H25 Cl3 Co N4'
_chemical_formula_structural  '(C5 H13 N2) (Co Cl3 (C5 H12 N2) )'
_chemical_formula_iupac  '(C~5~H~13~N~2~)[CoCl~3~(C~5~H~12~N~2~)]'
_chemical_formula_weight  366.62
_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  8.956(2)
_cell_length_b  11.760(3)
_cell_length_c  8.781(2)
_cell_angle_alpha  103.20(3)
_cell_angle_beta  108.60(4)
_cell_angle_gamma  91.40(3)
_cell_volume  848.6(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.435
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.033
_refine_ls_wR_factor_obs  0.086
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
  Co 0.85428(3) 0.71353(3) 0.23134(4) 0.03537(10) Uani d . 1 . Co
  Cl1 0.78880(7) 0.58350(5) -0.01739(7) 0.04444(15) Uani d . 1 . Cl
  Cl2 0.78474(8) 0.89181(5) 0.20455(10) 0.0580(2) Uani d . 1 . Cl
  Cl3 0.76149(9) 0.62545(6) 0.39317(9) 0.0581(2) Uani d . 1 . Cl
  N1 1.0967(2) 0.73520(15) 0.3388(2) 0.0324(4) Uani d . 1 . N
  H1 1.1384(2) 0.75688(15) 0.2665(2) 0.039 Uiso calc PR 0.85 . H
  N2 1.3787(2) 0.7321(2) 0.6171(2) 0.0355(4) Uani d . 1 . N
  H2 1.3296(2) 0.7104(2) 0.6838(2) 0.043 Uiso calc PR 0.25 . H
  N3 1.2706(2) 0.6459(2) 0.8474(2) 0.0394(4) Uani d . 1 . N
  HN3A 1.2753(2) 0.5683(2) 0.8129(2) 0.047 Uiso calc R 1 . H
  HN3B 1.2944(2) 0.6813(2) 0.7761(2) 0.047 Uiso calc PR 0.75 . H
  N4 1.2117(2) 0.8328(2) 1.0893(2) 0.0380(4) Uani d . 1 . N
  H4 1.1907(2) 0.7879(2) 1.1532(2) 0.046 Uiso calc PR 0.15 . H
  C1 1.1476(3) 0.8296(2) 0.4936(3) 0.0378(5) Uani d . 1 . C
  H1A 1.0941(3) 0.8127(2) 0.5674(3) 0.057 Uiso calc R 1 . H
  H1B 1.1161(3) 0.9032(2) 0.4680(3) 0.057 Uiso calc R 1 . H
  C2 1.3249(3) 0.8428(2) 0.5814(3) 0.0404(5) Uani d . 1 . C
  H2A 1.3788(3) 0.8670(2) 0.5123(3) 0.061 Uiso calc R 1 . H
  H2B 1.3520(3) 0.9033(2) 0.6844(3) 0.061 Uiso calc R 1 . H
  C3 1.3375(3) 0.6407(2) 0.4609(3) 0.0390(5) Uani d . 1 . C
  H3A 1.3722(3) 0.5671(2) 0.4840(3) 0.058 Uiso calc R 1 . H
  H3B 1.3918(3) 0.6625(2) 0.3906(3) 0.058 Uiso calc R 1 . H
  C4 1.1606(3) 0.6249(2) 0.3713(3) 0.0358(5) Uani d . 1 . C
  H4A 1.1371(3) 0.5667(2) 0.2665(3) 0.054 Uiso calc R 1 . H
  H4B 1.1079(3) 0.5953(2) 0.4374(3) 0.054 Uiso calc R 1 . H
  C5 1.5510(3) 0.7470(3) 0.7018(3) 0.0521(6) Uani d . 1 . C
  H5A 1.5854(3) 0.6739(3) 0.7237(3) 0.078 Uiso calc R 1 . H
  H5B 1.5769(3) 0.8060(3) 0.8045(3) 0.078 Uiso calc R 1 . H
  H5C 1.6031(3) 0.7708(3) 0.6323(3) 0.078 Uiso calc R 1 . H
  C6 1.1063(3) 0.6671(2) 0.8460(3) 0.0403(5) Uani d . 1 . C
  H6A 1.0740(3) 0.6188(2) 0.9083(3) 0.060 Uiso calc R 1 . H
  H6B 1.0337(3) 0.6446(2) 0.7327(3) 0.060 Uiso calc R 1 . H
  C7 1.0977(3) 0.7943(2) 0.9209(3) 0.0402(5) Uani d . 1 . C
  H7A 1.1199(3) 0.8420(2) 0.8525(3) 0.060 Uiso calc R 1 . H
  H7B 0.9915(3) 0.8051(2) 0.9239(3) 0.060 Uiso calc R 1 . H
  C8 1.3710(3) 0.8184(2) 1.0825(3) 0.0447(5) Uani d . 1 . C
  H8A 1.4477(3) 0.8470(2) 1.1930(3) 0.067 Uiso calc R 1 . H
  H8B 1.3926(3) 0.8648(2) 1.0122(3) 0.067 Uiso calc R 1 . H
  C9 1.3886(3) 0.6915(2) 1.0154(3) 0.0448(5) Uani d . 1 . C
  H9A 1.4947(3) 0.6843(2) 1.0102(3) 0.067 Uiso calc R 1 . H
  H9B 1.3733(3) 0.6455(2) 1.0890(3) 0.067 Uiso calc R 1 . H
  C10 1.1984(4) 0.9562(2) 1.1603(4) 0.0565(7) Uani d . 1 . C
  H10A 1.0947(4) 0.9638(2) 1.1689(4) 0.085 Uiso calc R 1 . H
  H10B 1.2149(4) 1.0033(2) 1.0899(4) 0.085 Uiso calc R 1 . H
  H10C 1.2768(4) 0.9824(2) 1.2686(4) 0.085 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
  Co 0.0338(2) 0.0350(2) 0.0359(2) 0.00507(11) 0.01161(12) 0.00604(12)
  Cl1 0.0513(3) 0.0411(3) 0.0365(3) 0.0085(2) 0.0127(2) 0.0035(2)
  Cl2 0.0495(4) 0.0376(3) 0.0787(5) 0.0122(3) 0.0127(3) 0.0100(3)
  Cl3 0.0672(4) 0.0610(4) 0.0577(4) -0.0002(3) 0.0385(3) 0.0128(3)
  N1 0.0348(9) 0.0337(9) 0.0278(8) 0.0040(7) 0.0107(7) 0.0054(7)
  N2 0.0328(9) 0.0413(10) 0.0312(9) 0.0064(7) 0.0091(7) 0.0089(8)
  N3 0.0436(10) 0.0354(9) 0.0417(10) 0.0040(8) 0.0182(8) 0.0085(8)
  N4 0.0424(10) 0.0361(9) 0.0377(10) 0.0015(8) 0.0173(8) 0.0084(8)
  C1 0.0428(12) 0.0319(10) 0.0350(11) 0.0092(9) 0.0113(9) 0.0030(9)
  C2 0.0429(12) 0.0339(11) 0.0367(11) 0.0008(9) 0.0073(9) 0.0029(9)
  C3 0.0432(12) 0.0373(11) 0.0378(12) 0.0117(9) 0.0162(10) 0.0074(9)
  C4 0.0407(11) 0.0302(10) 0.0333(11) 0.0043(8) 0.0120(9) 0.0020(8)
  C5 0.0343(12) 0.070(2) 0.0465(14) 0.0037(11) 0.0064(10) 0.0132(13)
  C6 0.0356(11) 0.0418(12) 0.0415(12) -0.0013(9) 0.0116(9) 0.0087(10)
  C7 0.0399(12) 0.0419(12) 0.0417(12) 0.0067(9) 0.0152(10) 0.0136(10)
  C8 0.0393(12) 0.0490(13) 0.0443(13) -0.0046(10) 0.0146(10) 0.0089(11)
  C9 0.0371(12) 0.0577(15) 0.0413(13) 0.0085(10) 0.0135(10) 0.0149(11)
  C10 0.078(2) 0.0403(13) 0.053(2) 0.0025(13) 0.0280(14) 0.0063(12)
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
  Co N1 . . 2.055(2) yes
  Co Cl2 . . 2.2438(9) yes
  Co Cl1 . . 2.2509(11) yes
  Co Cl3 . . 2.2730(9) yes
  N1 C1 . . 1.476(3) no
  N1 C4 . . 1.480(3) no
  N2 C2 . . 1.464(3) no
  N2 C3 . . 1.469(3) no
  N2 C5 . . 1.470(3) no
  N3 C9 . . 1.483(3) no
  N3 C6 . . 1.495(3) no
  N4 C8 . . 1.459(3) no
  N4 C7 . . 1.463(3) no
  N4 C10 . . 1.467(3) no
  C1 C2 . . 1.514(3) no
  C3 C4 . . 1.512(3) no
  C6 C7 . . 1.505(3) no
  C8 C9 . . 1.506(4) no