data_2012811
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m398
_journal_page_last  m400
_publ_section_title
;
Aquachlorobis[4,4,5,5-tetramethyl-2-(2-pyridyl)-4,5-dihydro-1H-imidazol-1-oxyl
3-oxide-\k^2^O^1^,N^2^]nickel(II) nitrate methanol disolvate monohydrate
;
loop_
_publ_author_name
  'Lewis, Gareth R.'
  'Blake, Alexander J.'
_chemical_formula_moiety  'C24 H34 Cl N6 Ni O5 + , N O3 - , 2C H4 O , H2 O'
_chemical_formula_sum  'C26 H44 Cl N7 Ni O11'
_chemical_formula_iupac
  '[Ni (C12 H16 N3 O2)2 Cl (H2 O)] N O3 , 2C H4 O , H2 O'
_chemical_formula_weight  724.82
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  -C2yc
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  16.892(5)
_cell_length_b  20.624(6)
_cell_length_c  10.854(3)
_cell_angle_alpha  90
_cell_angle_beta  115.267(5)
_cell_angle_gamma  90
_cell_volume  3419.6(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.408
_diffrn_ambient_temperature  150(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 0.5000 0.17793(3) 0.7500 0.0298(3) Uani d S 1 . . Ni
  Cl1 0.5000 0.06343(7) 0.7500 0.0335(4) Uani d S 1 . . Cl
  N1 0.6184(3) 0.17861(16) 0.9239(4) 0.0329(9) Uani d . 1 . . N
  N2 0.6361(2) 0.14542(17) 0.6754(3) 0.0317(8) Uani d . 1 . . N
  N3 0.7444(3) 0.0812(2) 0.7945(4) 0.0402(9) Uani d . 1 . . N
  O1 0.5734(2) 0.18721(14) 0.6437(3) 0.0352(7) Uani d . 1 . . O
  O2 0.8059(2) 0.05321(19) 0.8956(4) 0.0535(10) Uani d . 1 . . O
  O3 0.5000 0.2781(2) 0.7500 0.0566(14) Uani d SD 1 . . O
  H3A 0.486(5) 0.301(3) 0.807(6) 0.085 Uiso d D 1 . . H
  C1 0.6199(3) 0.2037(2) 1.0388(5) 0.0399(11) Uani d . 1 . . C
  H1 0.5666 0.2190 1.0378 0.048 Uiso calc R 1 . . H
  C2 0.6950(4) 0.2083(3) 1.1582(5) 0.0454(12) Uani d . 1 . . C
  H2 0.6927 0.2256 1.2376 0.054 Uiso calc R 1 . . H
  C3 0.7735(4) 0.1876(3) 1.1620(5) 0.0493(13) Uani d . 1 . . C
  H3 0.8263 0.1918 1.2427 0.059 Uiso calc R 1 . . H
  C4 0.7735(3) 0.1608(3) 1.0452(5) 0.0419(11) Uani d . 1 . . C
  H4 0.8263 0.1453 1.0444 0.050 Uiso calc R 1 . . H
  C5 0.6942(3) 0.1568(2) 0.9282(4) 0.0349(10) Uani d . 1 . . C
  C6 0.6916(3) 0.1287(2) 0.8018(5) 0.0332(10) Uani d . 1 . . C
  C7 0.6556(3) 0.1133(2) 0.5676(5) 0.0369(11) Uani d . 1 . . C
  C8 0.7153(3) 0.0568(2) 0.6513(5) 0.0420(11) Uani d . 1 . . C
  C9 0.5702(3) 0.0933(3) 0.4502(5) 0.0486(13) Uani d . 1 . . C
  H9A 0.5357 0.0672 0.4850 0.073 Uiso calc R 1 . . H
  H9B 0.5828 0.0678 0.3845 0.073 Uiso calc R 1 . . H
  H9C 0.5370 0.1322 0.4052 0.073 Uiso calc R 1 . . H
  C10 0.7030(4) 0.1646(3) 0.5217(5) 0.0486(13) Uani d . 1 . . C
  H10A 0.6656 0.2030 0.4885 0.073 Uiso calc R 1 . . H
  H10B 0.7158 0.1469 0.4484 0.073 Uiso calc R 1 . . H
  H10C 0.7579 0.1768 0.5988 0.073 Uiso calc R 1 . . H
  C11 0.6665(4) -0.0069(3) 0.6435(6) 0.0530(14) Uani d . 1 . . C
  H11A 0.7054 -0.0371 0.7123 0.079 Uiso calc R 1 . . H
  H11B 0.6480 -0.0260 0.5527 0.079 Uiso calc R 1 . . H
  H11C 0.6150 0.0018 0.6604 0.079 Uiso calc R 1 . . H
  C12 0.7958(4) 0.0447(3) 0.6252(6) 0.0574(15) Uani d . 1 . . C
  H12A 0.8303 0.0846 0.6420 0.086 Uiso calc R 1 . . H
  H12B 0.7774 0.0311 0.5304 0.086 Uiso calc R 1 . . H
  H12C 0.8316 0.0105 0.6863 0.086 Uiso calc R 1 . . H
  C13 0.4778(8) 0.4133(6) 0.9496(12) 0.054(3) Uiso d P 0.50 A -1 C
  H13A 0.4792 0.4239 1.0386 0.081 Uiso calc PR 0.50 A -1 H
  H13B 0.4210 0.4259 0.8774 0.081 Uiso calc PR 0.50 A -1 H
  H13C 0.5245 0.4369 0.9380 0.081 Uiso calc PR 0.50 A -1 H
  O4 0.4899(8) 0.3479(5) 0.9425(10) 0.071(3) Uiso d PD 0.50 A -1 O
  H4A 0.5431 0.3404 0.9639 0.107 Uiso calc PRD 0.50 A -1 H
  C14 0.4301(10) 0.3988(7) 0.9525(14) 0.067(3) Uiso d P 0.50 B -2 C
  H14A 0.4730 0.4152 1.0405 0.100 Uiso calc PR 0.50 B -2 H
  H14B 0.3720 0.3976 0.9524 0.100 Uiso calc PR 0.50 B -2 H
  H14C 0.4286 0.4273 0.8794 0.100 Uiso calc PR 0.50 B -2 H
  O5 0.4529(5) 0.3383(4) 0.9322(8) 0.0427(18) Uiso d PD 0.50 B -2 O
  H5A 0.4717 0.3176 1.0059 0.064 Uiso calc PRD 0.50 B -2 H
  O6 0.4930(10) 0.4417(7) 0.8313(15) 0.113(4) Uiso d PD 0.50 C -3 O
  H6A 0.454(9) 0.431(11) 0.736(12) 0.169 Uiso d PD 0.50 D -3 H
  H6B 0.488(14) 0.492(5) 0.84(2) 0.169 Uiso d PD 0.50 E -3 H
  N4 0.5000 0.2864(3) 0.2500 0.0630(18) Uiso d SD 1 . . N
  O7A 0.4709(11) 0.2609(8) 0.1369(12) 0.055(4) Uiso d PD 0.25 F -1 O
  O7B 0.4419(10) 0.3006(9) 0.2937(18) 0.062(4) Uiso d PD 0.25 F -1 O
  O7C 0.5750(7) 0.2986(11) 0.3186(19) 0.171(18) Uiso d PD 0.25 F -1 O
  O7F 0.5580(9) 0.2904(8) 0.3742(10) 0.049(4) Uiso d PD 0.25 F -2 O
  O7E 0.5238(14) 0.2657(13) 0.1669(15) 0.136(11) Uiso d PD 0.25 F -2 O
  O7D 0.4264(7) 0.3037(10) 0.226(2) 0.096(8) Uiso d PD 0.25 F -2 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 0.0368(5) 0.0254(5) 0.0257(5) 0.000 0.0120(3) 0.000
  Cl1 0.0375(8) 0.0250(7) 0.0358(8) 0.000 0.0135(7) 0.000
  N1 0.042(2) 0.0276(18) 0.0294(19) -0.0077(16) 0.0154(17) -0.0032(14)
  N2 0.035(2) 0.0300(19) 0.0293(19) -0.0029(16) 0.0129(16) -0.0006(15)
  N3 0.037(2) 0.044(2) 0.037(2) 0.0016(18) 0.0135(18) 0.0032(18)
  O1 0.0423(18) 0.0308(16) 0.0330(17) 0.0044(14) 0.0167(14) 0.0037(13)
  O2 0.044(2) 0.067(2) 0.044(2) 0.0186(18) 0.0129(17) 0.0147(18)
  O3 0.094(4) 0.026(2) 0.073(4) 0.000 0.058(3) 0.000
  C1 0.050(3) 0.037(2) 0.034(2) -0.011(2) 0.020(2) -0.005(2)
  C2 0.057(3) 0.047(3) 0.030(2) -0.018(2) 0.016(2) -0.006(2)
  C3 0.050(3) 0.056(3) 0.032(3) -0.021(3) 0.008(2) 0.001(2)
  C4 0.040(3) 0.049(3) 0.033(3) -0.010(2) 0.012(2) 0.004(2)
  C5 0.038(2) 0.034(2) 0.031(2) -0.011(2) 0.013(2) 0.0014(18)
  C6 0.033(2) 0.034(2) 0.032(2) -0.0023(18) 0.0132(19) 0.0037(18)
  C7 0.043(3) 0.038(2) 0.031(2) -0.002(2) 0.017(2) -0.0076(19)
  C8 0.044(3) 0.042(3) 0.041(3) 0.005(2) 0.019(2) -0.002(2)
  C9 0.050(3) 0.050(3) 0.037(3) 0.002(2) 0.011(2) -0.012(2)
  C10 0.058(3) 0.053(3) 0.042(3) 0.000(3) 0.028(3) 0.004(2)
  C11 0.059(3) 0.039(3) 0.060(3) 0.005(2) 0.024(3) 0.001(2)
  C12 0.053(3) 0.066(4) 0.056(3) 0.017(3) 0.025(3) 0.003(3)
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_656 2.032(3) no
  Ni1 O1 . 2.032(3) yes
  Ni1 O3 . 2.067(5) yes
  Ni1 N1 . 2.083(4) yes
  Ni1 N1 2_656 2.083(4) no
  Ni1 Cl1 . 2.3614(17) yes
  N1 C5 . 1.338(6) no
  N1 C1 . 1.341(6) no
  N2 O1 . 1.292(5) yes
  N2 C6 . 1.335(6) yes
  N2 C7 . 1.498(6) no
  N3 O2 . 1.282(5) yes
  N3 C6 . 1.349(6) yes
  N3 C8 . 1.503(6) no
  O3 H3A . 0.89(7) no
  C1 C2 . 1.376(7) no
  C1 H1 . 0.9500 no
  C2 C3 . 1.376(8) no
  C2 H2 . 0.9500 no
  C3 C4 . 1.383(8) no
  C3 H3 . 0.9500 no
  C4 C5 . 1.401(7) no
  C4 H4 . 0.9500 no
  C5 C6 . 1.473(6) no
  C7 C9 . 1.519(7) no
  C7 C10 . 1.533(7) no
  C7 C8 . 1.555(7) no
  C8 C12 . 1.524(7) no
  C8 C11 . 1.534(7) no
  C9 H9A . 0.9800 no
  C9 H9B . 0.9800 no
  C9 H9C . 0.9800 no
  C10 H10A . 0.9800 no
  C10 H10B . 0.9800 no
  C10 H10C . 0.9800 no
  C11 H11A . 0.9800 no
  C11 H11B . 0.9800 no
  C11 H11C . 0.9800 no
  C12 H12A . 0.9800 no
  C12 H12B . 0.9800 no
  C12 H12C . 0.9800 no
  C13 O4 . 1.373(16) no
  C13 H13A . 0.9802 no
  C13 H13B . 0.9802 no
  C13 H13C . 0.9802 no
  O4 H4A . 0.8400 no
  C14 O5 . 1.351(15) no
  C14 H14A . 0.9821 no
  C14 H14B . 0.9821 no
  C14 H14C . 0.9822 no
  O5 H5A . 0.8400 no
  O6 H6A . 0.98(7) no
  O6 H6B . 1.05(9) no
  N4 O7C . 1.190(10) no
  N4 O7E . 1.211(10) no
  N4 O7D . 1.212(10) no
  N4 O7A . 1.230(9) no
  N4 O7F . 1.287(9) no
  N4 O7B . 1.292(9) no