#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008935.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_2008935
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1425
_journal_page_last  1427
_publ_section_title
;
(1,4-Dioxane-O){3,3',5,5'-tetrachloro-2,2'-[4-methyl-4-azaheptane-1,7-diylbis(ni
trilomethylidyne-N)]diphenolato-O,O'}nickel(II), [Ni(3,5-Cl~4~salMetrien)]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Gomes, Ligia'
  'Pinho, Dora'
  'Freire, Cristina'
  'de Castro, Baltazar'
_chemical_name_common  '[Ni(3,5-Cl4salMetrien)]'
_chemical_formula_moiety  'C25 H29 Cl4 N3 Ni O4'
_chemical_formula_sum  'C25 H29 Cl4 N3 Ni O4'
_chemical_formula_structural  '[Ni (C21 H21 Cl4 N3 O2) (C4 H8 O2)]'
_chemical_formula_iupac  '[Ni (C21 H21 Cl4 N3 O2) (C4 H8 O2)]'
_chemical_formula_weight  636.01
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  28.308(3)
_cell_length_b  11.306(3)
_cell_length_c  20.622(3)
_cell_angle_alpha  90.00
_cell_angle_beta  123.50(2)
_cell_angle_gamma  90.00
_cell_volume  5503.7(18)
_cell_formula_units_Z  8
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.535
_diffrn_ambient_temperature  298(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1 0.352541(15) 0.41180(3) 0.21265(2) 0.03961(12) Uani d . 1 . Ni
  N1 0.39990(10) 0.5401(2) 0.28974(14) 0.0452(6) Uani d . 1 . N
  O1 0.39128(9) 0.4496(2) 0.15792(12) 0.0489(5) Uani d . 1 . O
  C1 0.40498(12) 0.5560(3) 0.1513(2) 0.0434(7) Uani d . 1 . C
  C2 0.40753(13) 0.5862(3) 0.0864(2) 0.0497(7) Uani d . 1 . C
  Cl2 0.38763(4) 0.47769(10) 0.01621(5) 0.0721(3) Uani d . 1 . Cl
  C3 0.42171(14) 0.6966(3) 0.0751(2) 0.0553(8) Uani d . 1 . C
  H3 0.4204(15) 0.713(3)  0.029(2)  0.069(11) Uiso d . 1 . H
  C4 0.43453(13) 0.7844(3) 0.1291(2) 0.0562(8) Uani d . 1 . C
  Cl4 0.45382(5) 0.92392(9) 0.11483(8) 0.0854(3) Uani d . 1 . Cl
  C5 0.43274(13) 0.7622(3) 0.1927(2) 0.0526(8) Uani d . 1 . C
  H5 0.4421(14) 0.824(3)  0.231(2)  0.061(10) Uiso d . 1 . H
  C6 0.41833(12) 0.6495(3) 0.2050(2) 0.0450(7) Uani d . 1 . C
  C7 0.42101(13) 0.6293(3) 0.2763(2) 0.0484(7) Uani d . 1 . C
  H7 0.4422(12) 0.684(3)  0.3161(18) 0.045(8) Uiso d . 1 . H
  C8 0.4133(2) 0.5203(4) 0.3681(2) 0.0555(8) Uani d . 1 . C
  H8A 0.4274(14) 0.595(3)  0.400(2)  0.062(10) Uiso d . 1 . H
  H8B 0.3787(13) 0.498(3)  0.3645(17) 0.046(8) Uiso d . 1 . H
  C9 0.4565(2) 0.4215(4) 0.4065(2) 0.0772(12) Uani d . 1 . C
  H9A 0.4449(2) 0.3698(4) 0.4329(2) 0.093 Uiso calc R 1 1 H
  H9B 0.4926(2) 0.4561(4) 0.4459(2) 0.093 Uiso calc R 1 1 H
  C101 0.4661(2) 0.3414(6) 0.3499(3) 0.0442(13) Uani d P 0.50 1 C
  H10A 0.4801(2) 0.3910(6) 0.3256(3) 0.053 Uiso calc PR 0.50 1 H
  H10B 0.4946(2) 0.2820(6) 0.3806(3) 0.053 Uiso calc PR 0.50 1 H
  C102 0.4237(4) 0.2977(8) 0.3678(4) 0.078(2) Uani d P 0.50 2 C
  H10C 0.4462(4) 0.2322(8) 0.4009(4) 0.093 Uiso calc PR 0.50 2 H
  H10D 0.3877(4) 0.2974(8) 0.3631(4) 0.093 Uiso calc PR 0.50 2 H
  N2 0.41383(10) 0.2828(2) 0.28934(14) 0.0473(6) Uani d . 1 . N
  C111 0.3912(3) 0.2053(6) 0.3271(4) 0.0501(15) Uani d P 0.50 1 C
  C112 0.4699(3) 0.3012(9) 0.2977(6) 0.088(3) Uani d P 0.50 2 C
  C10A 0.4283(2) 0.2068(6) 0.2431(4) 0.0469(14) Uani d P 0.50 1 C
  H10E 0.4586(2) 0.1537(6) 0.2786(4) 0.056 Uiso calc PR 0.50 1 H
  H10F 0.4427(2) 0.2574(6) 0.2198(4) 0.056 Uiso calc PR 0.50 1 H
  C10B 0.3924(4) 0.1654(7) 0.2659(5) 0.087(3) Uani d P 0.50 2 C
  H10G 0.3575(4) 0.1576(7) 0.2641(5) 0.104 Uiso calc PR 0.50 2 H
  H10H 0.4196(4) 0.1097(7) 0.3040(5) 0.104 Uiso calc PR 0.50 2 H
  C9A 0.3799(2) 0.1330(3) 0.1789(2) 0.0673(10) Uani d . 1 . C
  H9A1 0.3618(2) 0.0898(3) 0.2001(2) 0.081 Uiso calc R 1 1 H
  H9A2 0.3951(2) 0.0758(3) 0.1600(2) 0.081 Uiso calc R 1 1 H
  C8A 0.3358(2) 0.2092(3) 0.1111(2) 0.0575(9) Uani d . 1 . C
  H8AA 0.3100(14) 0.159(3)  0.068(2)  0.055(9) Uiso d . 1 . H
  H8AB 0.3538(16) 0.260(4)  0.093(2)  0.075(12) Uiso d . 1 . H
  C7A 0.25363(13) 0.2603(3) 0.1080(2) 0.0479(7) Uani d . 1 . C
  H7A 0.2336(13) 0.195(3)  0.0645(19) 0.058(9) Uiso d . 1 . H
  C6A 0.22114(12) 0.3158(3) 0.1345(2) 0.0453(7) Uani d . 1 . C
  C5A 0.16185(13) 0.3053(3) 0.0874(2) 0.0527(8) Uani d . 1 . C
  H5A 0.1456(14) 0.270(3)  0.040(2)  0.056(10) Uiso d . 1 . H
  C4A 0.12904(13) 0.3501(3) 0.1109(2) 0.0568(8) Uani d . 1 . C
  Cl4A 0.05514(4) 0.34494(11) 0.04964(7) 0.0849(3) Uani d . 1 . Cl
  C3A 0.15353(14) 0.4030(3) 0.1828(2) 0.0561(8) Uani d . 1 . C
  H3A 0.1301(15) 0.433(3)  0.204(2)  0.069(11) Uiso d . 1 . H
  C2A 0.21165(13) 0.4139(3) 0.2299(2) 0.0481(7) Uani d . 1 . C
  Cl2A 0.24255(4) 0.48179(9) 0.31980(6) 0.0681(3) Uani d . 1 . Cl
  C1A 0.24838(12) 0.3747(3) 0.2078(2) 0.0429(6) Uani d . 1 . C
  O1A 0.30235(8) 0.3913(2) 0.25323(11) 0.0456(5) Uani d . 1 . O
  N1A 0.30581(10) 0.2824(2) 0.13504(14) 0.0451(6) Uani d . 1 . N
  O2 0.28721(9) 0.5474(2) 0.13328(12) 0.0488(5) Uani d . 1 . O
  C12 0.2707(2) 0.5696(4) 0.0548(2) 0.0565(8) Uani d . 1 . C
  H12 0.2913(15) 0.642(3)  0.055(2)  0.067(11) Uiso d . 1 . H
  H12A 0.2787(15) 0.492(4)  0.036(2)  0.073(11) Uiso d . 1 . H
  C13 0.2087(2) 0.5971(4) 0.0053(2) 0.0719(11) Uani d . 1 . C
  H13 0.1993(18) 0.620(4)  -0.046(3)  0.093(15) Uiso d . 1 . H
  H13A 0.1868(18) 0.529(4)  0.004(2)  0.087(14) Uiso d . 1 . H
  O3 0.19592(11) 0.6976(2) 0.0345(2) 0.0778(8) Uani d . 1 . O
  C13A 0.2113(2) 0.6738(4) 0.1115(3) 0.0691(10) Uani d . 1 . C
  H13AA 0.2036(16) 0.748(4)  0.130(2)  0.081(12) Uiso d . 1 . H
  H13AB 0.1887(16) 0.604(4)  0.112(2)  0.075(12) Uiso d . 1 . H
  C12A 0.2733(2) 0.6473(3) 0.1626(2) 0.0568(8) Uani d . 1 . C
  H12AA 0.2970(13) 0.717(3)  0.1677(18) 0.052(9) Uiso d . 1 . H
  H12AB 0.2843(14) 0.626(3)  0.212(2)  0.057(10) Uiso d . 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
  Ni1 0.0391(2) 0.0464(2) 0.0339(2) -0.0019(2) 0.02056(15) -0.0033(2)
  N1 0.0461(14) 0.054(2) 0.0367(13) -0.0046(12) 0.0239(11) -0.0048(11)
  O1 0.0574(13) 0.0535(13) 0.0449(12) -0.0061(10) 0.0341(10) -0.0056(9)
  C1 0.0392(14) 0.054(2) 0.041(2) 0.0003(13) 0.0253(12) 0.0019(13)
  C2 0.047(2) 0.063(2) 0.044(2) 0.0030(15) 0.0282(13) 0.0027(14)
  Cl2 0.0865(7) 0.0913(7) 0.0548(5) -0.0124(5) 0.0493(5) -0.0143(5)
  C3 0.051(2) 0.071(2) 0.052(2) 0.011(2) 0.033(2) 0.016(2)
  C4 0.049(2) 0.057(2) 0.071(2) 0.007(2) 0.038(2) 0.012(2)
  Cl4 0.1047(8) 0.0611(6) 0.1258(10) 0.0046(6) 0.0858(8) 0.0187(6)
  C5 0.048(2) 0.055(2) 0.059(2) -0.0004(15) 0.032(2) -0.001(2)
  C6 0.0418(15) 0.052(2) 0.043(2) -0.0044(13) 0.0246(13) -0.0028(13)
  C7 0.045(2) 0.058(2) 0.042(2) -0.0076(14) 0.0241(14) -0.0103(14)
  C8 0.058(2) 0.073(2) 0.036(2) -0.016(2) 0.0261(15) -0.011(2)
  C9 0.082(3) 0.081(3) 0.037(2) -0.005(2) 0.012(2) -0.003(2)
  C101 0.028(3) 0.061(4) 0.034(3) 0.002(2) 0.012(2) 0.002(3)
  C102 0.077(5) 0.104(7) 0.054(4) 0.025(5) 0.036(4) 0.020(4)
  N2 0.0413(13) 0.056(2) 0.0454(14) 0.0029(11) 0.0245(11) 0.0030(11)
  C111 0.061(4) 0.051(4) 0.044(3) -0.003(3) 0.033(3) 0.008(3)
  C112 0.047(4) 0.111(7) 0.112(7) 0.016(4) 0.048(5) 0.019(6)
  C10A 0.038(3) 0.053(4) 0.049(3) 0.010(3) 0.023(3) 0.000(3)
  C10B 0.067(5) 0.061(5) 0.096(7) 0.015(4) 0.022(5) 0.016(5)
  C9A 0.071(2) 0.061(2) 0.077(3) 0.011(2) 0.046(2) -0.011(2)
  C8A 0.068(2) 0.057(2) 0.057(2) -0.002(2) 0.040(2) -0.017(2)
  C7A 0.049(2) 0.049(2) 0.041(2) -0.0030(14) 0.0212(13) -0.0049(13)
  C6A 0.044(2) 0.044(2) 0.045(2) -0.0027(13) 0.0235(13) -0.0018(13)
  C5A 0.044(2) 0.052(2) 0.051(2) -0.0071(14) 0.0185(14) -0.0048(15)
  C4A 0.042(2) 0.054(2) 0.067(2) -0.0004(15) 0.025(2) 0.001(2)
  Cl4A 0.0402(4) 0.0943(8) 0.0968(8) -0.0023(5) 0.0230(5) -0.0002(6)
  C3A 0.050(2) 0.050(2) 0.076(2) 0.0017(15) 0.039(2) -0.001(2)
  C2A 0.048(2) 0.047(2) 0.053(2) 0.0003(14) 0.0304(14) -0.0025(14)
  Cl2A 0.0663(5) 0.0787(6) 0.0676(6) -0.0023(5) 0.0422(5) -0.0211(5)
  C1A 0.0391(15) 0.045(2) 0.044(2) 0.0004(12) 0.0222(12) 0.0011(12)
  O1A 0.0391(10) 0.0608(14) 0.0368(10) -0.0036(9) 0.0209(8) -0.0047(9)
  N1A 0.0470(14) 0.0464(15) 0.0424(13) 0.0007(11) 0.0249(11) -0.0038(11)
  O2 0.0551(12) 0.0463(12) 0.0422(11) 0.0093(10) 0.0250(10) 0.0021(9)
  C12 0.060(2) 0.062(2) 0.043(2) 0.007(2) 0.025(2) 0.007(2)
  C13 0.062(2) 0.074(3) 0.055(2) 0.012(2) 0.017(2) 0.008(2)
  O3 0.065(2) 0.068(2) 0.076(2) 0.0219(14) 0.0236(14) 0.0146(14)
  C13A 0.064(2) 0.058(2) 0.085(3) 0.011(2) 0.040(2) 0.002(2)
  C12A 0.059(2) 0.051(2) 0.059(2) 0.006(2) 0.031(2) -0.002(2)
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 O1 . 2.006(2) yes
  Ni1 N1 . 2.019(3) yes
  Ni1 O1A . 2.021(2) yes
  Ni1 N1A . 2.028(2) yes
  Ni1 N2 . 2.147(3) yes
  Ni1 O2 . 2.260(2) yes
  N1 C7 . 1.278(4) ?
  N1 C8 . 1.459(4) ?
  O1 C1 . 1.295(4) ?
  C1 C2 . 1.421(4) ?
  C1 C6 . 1.424(4) ?
  C2 C3 . 1.370(5) ?
  C2 Cl2 . 1.737(3) ?
  C3 C4 . 1.382(5) ?
  C4 C5 . 1.362(5) ?
  C4 Cl4 . 1.747(4) ?
  C5 C6 . 1.404(5) ?
  C6 C7 . 1.447(4) ?
  C8 C9 . 1.518(5) ?
  C9 C101 . 1.614(7) ?
  C9 C102 . 1.625(10) ?
  C101 N2 . 1.465(6) ?
  C102 N2 . 1.491(8) ?
  N2 C10B . 1.428(9) ?
  N2 C10A . 1.499(6) ?
  N2 C112 . 1.514(8) ?
  N2 C111 . 1.528(6) ?
  C10A C9A . 1.524(7) ?
  C10B C9A . 1.668(11) ?
  C9A C8A . 1.526(5) ?
  C8A N1A . 1.454(4) ?
  C7A N1A . 1.283(4) ?
  C7A C6A . 1.447(4) ?
  C6A C5A . 1.405(4) ?
  C6A C1A . 1.428(4) ?
  C5A C4A . 1.360(5) ?
  C4A C3A . 1.380(5) ?
  C4A Cl4A . 1.749(3) ?
  C3A C2A . 1.379(4) ?
  C2A C1A . 1.417(4) ?
  C2A Cl2A . 1.733(3) ?
  C1A O1A . 1.291(3) ?
  O2 C12A . 1.435(4) ?
  O2 C12 . 1.437(4) ?
  C12 C13 . 1.497(5) ?
  C13 O3 . 1.422(5) ?
  O3 C13A . 1.421(5) ?
  C13A C12A . 1.495(5) ?
_cod_database_code 2008935