#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008142.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_2008142
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  160
_journal_page_last  162
_publ_section_title
;
(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca
-1,4,8,11-tetraene-N,N',N'',N''')nickel(II)
 diperchlorate
;
loop_
_publ_author_name
  'G\'omez-Lara, Jacobo'
  'Basiuk, Elena V.'
  'Basiuk, Vladimir A.'
  'Hern\'andez-Ortega, Simon'
_chemical_name_common  '[Ni(Me6trans[14]teteneN4)](ClO4)2'
_chemical_formula_moiety  '(C16 H28 N4 Ni), (Cl O4)2'
_chemical_formula_sum  'C16 H28 Cl2 N4 Ni O8'
_chemical_formula_iupac  '[Ni(C16 H28 N4)](Cl O4)2'
_chemical_formula_weight  534.035
_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  6.866(3)
_cell_length_b  9.101(4)
_cell_length_c  9.927(4)
_cell_angle_alpha  100.62(2)
_cell_angle_beta  90.85(3)
_cell_angle_gamma  109.34(2)
_cell_volume  573.4(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.5467
_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 0.0000 0.0000 0.0000 0.03300(17) Uani d S 1 . . Ni
  Cl1 0.38835(15) 0.34924(12) 0.77606(12) 0.0633(3) Uani d . 1 . . Cl
  N1 -0.0004(4) 0.1856(3) 0.1251(3) 0.0377(5) Uani d . 1 . . N
  C2 0.0301(5) 0.2168(4) 0.2571(3) 0.0403(6) Uani d . 1 . . C
  C3 0.0792(6) 0.1012(4) 0.3306(3) 0.0493(8) Uani d . 1 . . C
  H3A -0.0492 0.0166 0.3363 0.060 Uiso calc R 1 . . H
  H3B 0.1334 0.1558 0.4239 0.060 Uiso calc R 1 . . H
  C4 0.2345(6) 0.0253(4) 0.2657(3) 0.0495(8) Uani d . 1 . . C
  N5 0.1397(4) -0.0710(3) 0.1267(3) 0.0385(5) Uani d . 1 . . N
  C6 -0.1436(6) 0.2113(4) -0.0865(3) 0.0458(7) Uani d . 1 . . C
  H6 -0.2023 0.2582 -0.1438 0.060 Uiso calc R 1 . . H
  C7 -0.0517(6) 0.2985(4) 0.0547(3) 0.0486(7) Uani d . 1 . . C
  H7A 0.0722 0.3876 0.0498 0.060 Uiso calc R 1 . . H
  H7B -0.1499 0.3390 0.1043 0.060 Uiso calc R 1 . . H
  C8 0.2710(9) -0.0786(6) 0.3627(4) 0.0722(14) Uani d . 1 . . C
  H8A 0.3675 -0.1282 0.3258 0.060 Uiso calc R 1 . . H
  H8B 0.1422 -0.1589 0.3713 0.060 Uiso calc R 1 . . H
  H8C 0.3262 -0.0134 0.4515 0.060 Uiso calc R 1 . . H
  C9 0.4376(7) 0.1505(6) 0.2442(6) 0.0762(14) Uani d . 1 . . C
  H9A 0.5027 0.2147 0.3315 0.060 Uiso calc R 1 . . H
  H9B 0.4097 0.2167 0.1869 0.060 Uiso calc R 1 . . H
  H9C 0.5281 0.0988 0.2005 0.060 Uiso calc R 1 . . H
  C10 0.0166(7) 0.3638(5) 0.3487(4) 0.0566(9) Uani d . 1 . . C
  H10B 0.0453 0.3610 0.4429 0.060 Uiso calc R 1 . . H
  H10C -0.1201 0.3682 0.3362 0.060 Uiso calc R 1 . . H
  H10A 0.1160 0.4561 0.3254 0.060 Uiso calc R 1 . . H
  O1 0.5988(7) 0.4455(6) 0.8041(6) 0.1014(14) Uani d . 1 . . O
  O2 0.3562(8) 0.2251(6) 0.8547(8) 0.126(2) Uani d . 1 . . O
  O3 0.2543(9) 0.4331(6) 0.8152(7) 0.1171(19) Uani d . 1 . . O
  O4 0.3486(13) 0.2760(11) 0.6407(6) 0.183(4) Uani d . 1 . . O
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 0.0375(3) 0.0308(2) 0.0307(2) 0.0161(2) -0.00117(18) -0.00196(17)
  Cl1 0.0506(5) 0.0555(5) 0.0764(6) 0.0207(4) -0.0015(5) -0.0093(5)
  N1 0.0447(13) 0.0322(11) 0.0360(11) 0.0170(10) 0.0021(10) -0.0012(9)
  C2 0.0418(14) 0.0392(14) 0.0354(13) 0.0147(12) 0.0013(11) -0.0055(10)
  C3 0.062(2) 0.0539(18) 0.0334(13) 0.0283(16) -0.0044(13) -0.0023(12)
  C4 0.0488(17) 0.0559(18) 0.0428(15) 0.0254(15) -0.0105(13) -0.0056(13)
  N5 0.0385(12) 0.0417(12) 0.0369(11) 0.0188(10) -0.0004(9) 0.0021(9)
  C6 0.0535(18) 0.0442(15) 0.0460(15) 0.0267(14) -0.0003(13) 0.0057(12)
  C7 0.068(2) 0.0362(14) 0.0458(16) 0.0269(15) 0.0029(15) 0.0021(12)
  C8 0.093(3) 0.091(3) 0.0466(19) 0.060(3) -0.017(2) -0.0014(19)
  C9 0.047(2) 0.075(3) 0.088(3) 0.015(2) -0.010(2) -0.016(2)
  C10 0.075(3) 0.0487(18) 0.0426(16) 0.0270(18) 0.0045(16) -0.0093(13)
  O1 0.066(2) 0.093(3) 0.127(4) 0.004(2) -0.012(2) 0.023(3)
  O2 0.091(3) 0.089(3) 0.221(7) 0.039(3) 0.036(4) 0.072(4)
  O3 0.127(4) 0.104(3) 0.164(5) 0.084(3) 0.062(4) 0.047(3)
  O4 0.206(8) 0.235(8) 0.096(4) 0.124(7) -0.066(4) -0.083(5)
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 N5 . 1.896(3) yes
  Ni1 N5 2 1.896(3) yes
  Ni1 N1 2 1.904(2) yes
  Ni1 N1 . 1.904(2) yes
  Cl1 O4 . 1.365(5) ?
  Cl1 O3 . 1.395(4) ?
  Cl1 O1 . 1.412(4) ?
  Cl1 O2 . 1.449(5) ?
  N1 C2 . 1.287(4) yes
  N1 C7 . 1.472(4) yes
  C2 C10 . 1.504(4) ?
  C2 C3 . 1.504(5) ?
  C3 C4 . 1.541(5) ?
  C4 N5 . 1.498(4) yes
  C4 C9 . 1.528(6) ?
  C4 C8 . 1.539(5) ?
  N5 C6 2 1.275(4) yes
  C6 N5 2 1.275(4) yes
  C6 C7 . 1.491(5) ?
_cod_database_code 2008142