data_2012615
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m221
_journal_page_last  m224
_publ_section_title
;
Two nickel complexes stabilized by nitrate counter-ions
;
loop_
_publ_author_name
  "Freire, Eleonora"
  "Baggio, Sergio"
  "Mu\~noz, Juan Carlos"
  "Baggio, Ricardo"
_chemical_formula_moiety  'C18 H18 N6 Ni O3 2+, 2N O3 1-, 3H2 O'
_chemical_formula_sum  'C18 H24 N8 Ni O12'
_chemical_formula_iupac  '[Ni1 (C18 H12 N6) (H2 O1)3] (N1 O3)2, 3H2 O1'
_chemical_formula_weight  603.16
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C c'
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'
_cell_length_a  12.328(2)
_cell_length_b  14.851(3)
_cell_length_c  14.124(3)
_cell_angle_alpha  90.00
_cell_angle_beta  100.06(3)
_cell_angle_gamma  90.00
_cell_volume  2546.0(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.574
_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_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 0.21167(7) 0.77296(2) 0.25179(6) 0.03233(11) Uani d . 1 . . Ni
  O1W 0.2663(4) 0.7798(2) 0.1201(3) 0.0470(9) Uani d D 1 . . O
  H1WA 0.290(3) 0.7272(11) 0.101(2) 0.023(9) Uiso d D 1 . . H
  H1WB 0.304(3) 0.8249(15) 0.098(3) 0.045(13) Uiso d D 1 . . H
  O2W 0.1609(3) 0.77046(19) 0.3837(2) 0.0412(8) Uani d D 1 . . O
  H2WA 0.157(6) 0.7139(18) 0.405(5) 0.13(3) Uiso d D 1 . . H
  H2WB 0.100(3) 0.802(3) 0.388(4) 0.083(19) Uiso d D 1 . . H
  O3W 0.2097(4) 0.90789(13) 0.2570(3) 0.0542(7) Uani d D 1 . . O
  H3WA 0.184(3) 0.942(2) 0.2053(16) 0.035(10) Uiso d D 1 . . H
  H3WB 0.197(6) 0.933(3) 0.3119(16) 0.15(3) Uiso d D 1 . . H
  N1 0.0489(4) 0.7416(2) 0.1766(3) 0.0341(9) Uani d . 1 . . N
  N2 0.2145(4) 0.64052(14) 0.2478(3) 0.0317(5) Uani d . 1 . . N
  N3 0.3724(4) 0.7415(2) 0.3239(3) 0.0325(9) Uani d . 1 . . N
  N4 0.1179(3) 0.5064(2) 0.2071(3) 0.0355(8) Uani d . 1 . . N
  N5 0.3054(3) 0.5047(2) 0.2901(3) 0.0368(9) Uani d . 1 . . N
  N6 0.2949(3) 0.3236(2) 0.3018(3) 0.0387(9) Uani d . 1 . . N
  C1 -0.0314(5) 0.7979(3) 0.1365(4) 0.0387(11) Uani d . 1 . . C
  H1 -0.0212 0.8595 0.1457 0.046 Uiso calc R 1 . . H
  C2 -0.1284(5) 0.7676(3) 0.0822(4) 0.0390(13) Uani d . 1 . . C
  H2 -0.1811 0.8083 0.0531 0.047 Uiso calc R 1 . . H
  C3 -0.1461(4) 0.6778(3) 0.0716(3) 0.0412(11) Uani d . 1 . . C
  H3 -0.2118 0.6567 0.0360 0.049 Uiso calc R 1 . . H
  C4 -0.0650(4) 0.6168(3) 0.1144(3) 0.0398(11) Uani d . 1 . . C
  H4 -0.0758 0.5548 0.1093 0.048 Uiso calc R 1 . . H
  C5 0.0310(4) 0.6527(3) 0.1642(3) 0.0335(10) Uani d . 1 . . C
  C6 0.1235(4) 0.5952(3) 0.2077(3) 0.0340(10) Uani d . 1 . . C
  C7 0.2106(5) 0.46443(17) 0.2474(4) 0.0334(6) Uani d . 1 . . C
  C8 0.3008(4) 0.5941(3) 0.2880(3) 0.0300(9) Uani d . 1 . . C
  C9 0.3936(4) 0.6514(3) 0.3335(3) 0.0322(10) Uani d . 1 . . C
  C10 0.4923(4) 0.6181(3) 0.3832(3) 0.0397(11) Uani d . 1 . . C
  H10 0.5045 0.5563 0.3882 0.048 Uiso calc R 1 . . H
  C11 0.5712(4) 0.6768(3) 0.4244(3) 0.0443(12) Uani d . 1 . . C
  H11 0.6377 0.6558 0.4586 0.053 Uiso calc R 1 . . H
  C12 0.5509(5) 0.7690(3) 0.4149(4) 0.0408(13) Uani d . 1 . . C
  H12 0.6037 0.8105 0.4423 0.049 Uiso calc R 1 . . H
  C13 0.4511(4) 0.7975(3) 0.3639(4) 0.0370(11) Uani d . 1 . . C
  H13 0.4384 0.8591 0.3572 0.044 Uiso calc R 1 . . H
  C14 0.2097(5) 0.36407(18) 0.2460(4) 0.0355(6) Uani d . 1 . . C
  C15 0.2943(6) 0.2327(3) 0.3020(4) 0.0501(15) Uani d . 1 . . C
  H15 0.3518 0.2024 0.3405 0.060 Uiso calc R 1 . . H
  C16 0.2121(7) 0.1830(2) 0.2474(5) 0.0535(9) Uani d . 1 . . C
  H16 0.2149 0.1204 0.2490 0.064 Uiso calc R 1 . . H
  C17 0.1271(6) 0.2256(3) 0.1913(4) 0.0539(17) Uani d . 1 . . C
  H17 0.0711 0.1927 0.1542 0.065 Uiso calc R 1 . . H
  C18 0.1251(5) 0.3179(4) 0.1901(4) 0.0490(13) Uani d . 1 . . C
  H18 0.0676 0.3488 0.1523 0.059 Uiso calc R 1 . . H
  N1A -0.6697(3) 0.4419(2) 0.5525(3) 0.0501(9) Uani d . 1 . . N
  O1A -0.6169(4) 0.3723(3) 0.5772(3) 0.0806(11) Uani d . 1 . . O
  O2A -0.7716(4) 0.4345(3) 0.5326(3) 0.0874(12) Uani d . 1 . . O
  O3A -0.6241(4) 0.5130(2) 0.5455(3) 0.0950(13) Uani d . 1 . . O
  N1B -0.1623(3) 0.5408(2) 0.4476(2) 0.0501(8) Uani d . 1 . . N
  O1B -0.2548(3) 0.5029(2) 0.4344(3) 0.0695(10) Uani d . 1 . . O
  O2B -0.1015(3) 0.5280(2) 0.3897(3) 0.0725(9) Uani d . 1 . . O
  O3B -0.1340(3) 0.5896(2) 0.5182(2) 0.0737(10) Uani d . 1 . . O
  O4W -0.3732(4) 0.4967(2) 0.5991(3) 0.0691(9) Uani d D 1 . . O
  H4WA -0.329(3) 0.509(3) 0.557(3) 0.051(15) Uiso d D 1 . . H
  H4WB -0.4447(15) 0.492(5) 0.574(4) 0.13(3) Uiso d D 1 . . H
  O5W -0.5015(3) 0.3779(2) 0.4124(3) 0.0635(8) Uani d D 1 . . O
  H5WA -0.567(2) 0.381(3) 0.373(3) 0.068(15) Uiso d D 1 . . H
  H5WB -0.512(5) 0.369(6) 0.4735(17) 0.19(4) Uiso d D 1 . . H
  O6W 0.1224(4) 0.5990(2) 0.4423(3) 0.0773(11) Uani d D 1 . . O
  H6WA 0.166(2) 0.5504(16) 0.451(3) 0.020(9) Uiso d D 1 . . H
  H6WB 0.0500(13) 0.588(3) 0.426(7) 0.15(4) Uiso d 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 0.0324(2) 0.02447(16) 0.03680(18) 0.0023(3) -0.00307(14) -0.0006(3)
  O1W 0.057(2) 0.0383(18) 0.0468(19) -0.0002(15) 0.0118(18) 0.0039(13)
  O2W 0.041(2) 0.0420(19) 0.0382(17) 0.0066(14) 0.0003(15) 0.0019(12)
  O3W 0.0827(18) 0.0259(9) 0.0449(14) -0.001(2) -0.0140(13) 0.0014(18)
  N1 0.031(2) 0.0291(18) 0.038(2) -0.0017(19) -0.0033(18) 0.0004(17)
  N2 0.0308(12) 0.0254(9) 0.0356(11) -0.002(2) -0.0030(9) -0.004(2)
  N3 0.030(2) 0.0295(18) 0.036(2) -0.0026(19) 0.0008(18) -0.0001(17)
  N4 0.031(2) 0.0294(18) 0.0424(19) -0.0031(17) -0.0049(16) -0.0054(15)
  N5 0.044(2) 0.0255(17) 0.0390(17) 0.0015(18) 0.0022(17) -0.0021(15)
  N6 0.046(2) 0.0250(17) 0.045(2) -0.0009(17) 0.0049(18) 0.0018(15)
  C1 0.037(3) 0.036(2) 0.041(3) 0.007(2) 0.000(2) 0.006(2)
  C2 0.031(3) 0.039(3) 0.043(3) 0.006(2) -0.006(2) 0.0073(18)
  C3 0.026(3) 0.050(3) 0.041(2) 0.003(2) -0.011(2) 0.002(2)
  C4 0.029(3) 0.040(2) 0.043(3) -0.001(2) -0.0119(19) -0.0031(19)
  C5 0.035(3) 0.028(2) 0.033(2) 0.0064(19) -0.0057(19) 0.0023(17)
  C6 0.039(3) 0.032(2) 0.028(2) -0.001(2) -0.0026(19) -0.0017(17)
  C7 0.0370(15) 0.0273(11) 0.0343(13) 0.004(3) 0.0014(11) -0.002(2)
  C8 0.025(2) 0.028(2) 0.036(2) 0.0011(19) 0.0030(18) 0.0000(18)
  C9 0.031(2) 0.034(2) 0.032(2) 0.0053(19) 0.0045(19) 0.0010(18)
  C10 0.042(3) 0.033(2) 0.042(3) 0.004(2) 0.003(2) 0.0030(18)
  C11 0.041(3) 0.048(3) 0.042(2) 0.008(2) 0.002(2) 0.003(2)
  C12 0.034(3) 0.050(3) 0.038(3) -0.010(2) 0.004(2) -0.0062(19)
  C13 0.035(3) 0.033(2) 0.041(3) -0.001(2) 0.002(2) 0.001(2)
  C14 0.0396(16) 0.0294(12) 0.0373(16) 0.005(3) 0.0058(13) 0.008(2)
  C15 0.066(4) 0.032(3) 0.055(3) 0.013(2) 0.018(3) 0.006(2)
  C16 0.074(2) 0.0284(13) 0.063(2) -0.012(4) 0.0236(19) -0.014(3)
  C17 0.063(4) 0.036(3) 0.062(4) -0.005(2) 0.007(3) -0.010(2)
  C18 0.053(3) 0.040(2) 0.052(3) -0.010(2) 0.003(2) -0.006(2)
  N1A 0.057(3) 0.0408(18) 0.0537(19) -0.0020(18) 0.0139(18) 0.0008(15)
  O1A 0.073(3) 0.077(2) 0.094(3) 0.019(2) 0.021(2) 0.0273(19)
  O2A 0.061(3) 0.095(3) 0.106(3) -0.011(2) 0.015(2) 0.005(2)
  O3A 0.134(4) 0.0559(19) 0.095(3) -0.036(2) 0.020(3) -0.0024(18)
  N1B 0.059(2) 0.0331(15) 0.0541(19) 0.0130(17) -0.0011(18) 0.0006(14)
  O1B 0.068(2) 0.0593(19) 0.076(2) -0.0071(18) 0.0007(19) 0.0014(17)
  O2B 0.076(2) 0.068(2) 0.077(2) 0.0053(19) 0.0211(19) -0.0126(17)
  O3B 0.082(2) 0.0614(17) 0.071(2) 0.0062(18) -0.0064(18) -0.0286(16)
  O4W 0.081(3) 0.0565(19) 0.0599(19) -0.006(2) -0.014(2) -0.0062(16)
  O5W 0.0490(19) 0.0659(19) 0.071(2) 0.0174(16) -0.0034(16) -0.0086(16)
  O6W 0.071(3) 0.058(2) 0.103(3) 0.011(2) 0.013(2) 0.0302(19)
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 N2 . 1.968(2) Y
  Ni1 O3W . 2.006(2) Y
  Ni1 O1W . 2.088(4) Y
  Ni1 O2W . 2.067(4) Y
  Ni1 N3 . 2.116(4) Y
  Ni1 N1 . 2.151(4) Y
  O1W H1WA . 0.89(3) ?
  O1W H1WB . 0.90(3) ?
  O2W H2WA . 0.90(4) ?
  O2W H2WB . 0.90(4) ?
  O3W H3WA . 0.90(3) ?
  O3W H3WB . 0.90(4) ?
  N1 C1 . 1.343(7) ?
  N1 C5 . 1.345(5) ?
  N2 C8 . 1.311(6) ?
  N2 C6 . 1.345(6) ?
  N3 C13 . 1.327(6) ?
  N3 C9 . 1.365(5) ?
  N4 C6 . 1.321(5) ?
  N4 C7 . 1.339(6) ?
  N5 C8 . 1.329(5) ?
  N5 C7 . 1.357(6) ?
  N6 C14 . 1.341(7) ?
  N6 C15 . 1.351(7) ?
  C1 C2 . 1.379(8) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.355(7) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.406(6) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.374(6) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.471(6) ?
  C7 C14 . 1.491(4) ?
  C8 C9 . 1.480(6) ?
  C9 C10 . 1.386(6) ?
  C10 C11 . 1.359(7) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.394(8) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.379(8) ?
  C12 H12 . 0.9300 ?
  C13 H13 . 0.9300 ?
  C14 C18 . 1.376(8) ?
  C15 C16 . 1.376(9) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.354(10) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.372(8) ?
  C17 H17 . 0.9300 ?
  C18 H18 . 0.9300 ?
  N1A O3A . 1.207(5) ?
  N1A O1A . 1.239(5) ?
  N1A O2A . 1.243(5) ?
  N1B O2B . 1.217(5) ?
  N1B O3B . 1.233(4) ?
  N1B O1B . 1.256(5) ?
  O4W H4WA . 0.90(4) ?
  O4W H4WB . 0.89(3) ?
  O5W H5WA . 0.90(3) ?
  O5W H5WB . 0.90(3) ?
  O6W H6WA . 0.90(3) ?
  O6W H6WB . 0.90(4) ?