#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012614.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_2012614
loop_
_publ_author_name
'Freire, Eleonora'
'Baggio, Sergio'
'Mu\~noz, Juan Carlos'
'Baggio, Ricardo'
_publ_section_title
;
Two nickel complexes stabilized by nitrate counter-ions
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m221
_journal_page_last               m224
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
' [Ni1 (C16 H16 N2)2 (H2 O1)2] (N1 O3)2, C1 H4 O1'
_chemical_formula_moiety         'C32 H36 N4 Ni O2 2+, 2N O3 1-, C H4 O'
_chemical_formula_sum            'C33 H40 N6 Ni O9'
_chemical_formula_weight         723.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8030(10)
_cell_length_b                   25.951(2)
_cell_length_c                   12.3100(10)
_cell_measurement_temperature    298(2)
_cell_volume                     3408.4(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.410
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.34455(4) 0.891896(14) 0.22967(4) 0.04620(16) Uani d . 1 . . Ni
O1W 0.5272(3) 0.89432(11) 0.2410(3) 0.0654(7) Uani d D 1 . . O
H1WA 0.588(4) 0.9050(19) 0.298(4) 0.15(2) Uiso d D 1 . . H
H1WB 0.556(4) 0.8683(14) 0.221(4) 0.108(18) Uiso d D 1 . . H
O2W 0.3704(3) 0.96657(10) 0.2986(3) 0.0651(7) Uani d D 1 . . O
H2WA 0.326(3) 0.974(2) 0.331(4) 0.13(2) Uiso d D 1 . . H
H2WB 0.442(2) 0.9693(14) 0.343(3) 0.056(13) Uiso d D 1 . . H
N1A 0.2736(2) 0.92184(10) 0.0589(2) 0.0483(6) Uani d . 1 . . N
N2A 0.1559(3) 0.89823(9) 0.1926(3) 0.0492(6) Uani d . 1 . . N
C1A 0.3339(3) 0.93302(13) -0.0076(3) 0.0593(9) Uani d . 1 . . C
H1A 0.4205 0.9292 0.0275 0.071 Uiso calc R 1 . . H
C2A 0.2770(4) 0.95008(14) -0.1260(3) 0.0648(10) Uani d . 1 . . C
C3A 0.1486(4) 0.95613(13) -0.1805(3) 0.0620(9) Uani d . 1 . . C
C4A 0.0810(3) 0.94589(11) -0.1109(3) 0.0520(8) Uani d . 1 . . C
C5A -0.0513(3) 0.95371(12) -0.1522(3) 0.0589(9) Uani d . 1 . . C
H5A -0.0976 0.9663 -0.2294 0.071 Uiso calc R 1 . . H
C6A -0.1100(3) 0.94340(12) -0.0829(3) 0.0590(9) Uani d . 1 . . C
H6A -0.1957 0.9494 -0.1132 0.071 Uiso calc R 1 . . H
C7A -0.0459(3) 0.92360(11) 0.0355(3) 0.0516(8) Uani d . 1 . . C
C8A -0.1045(3) 0.90950(13) 0.1104(4) 0.0609(9) Uani d . 1 . . C
C9A -0.0316(4) 0.89113(14) 0.2240(4) 0.0675(10) Uani d . 1 . . C
C10A 0.0989(4) 0.88634(12) 0.2614(3) 0.0596(9) Uani d . 1 . . C
H10A 0.1475 0.8742 0.3386 0.072 Uiso calc R 1 . . H
C11A 0.0841(3) 0.91630(11) 0.0805(3) 0.0463(7) Uani d . 1 . . C
C12A 0.1472(3) 0.92866(11) 0.0072(3) 0.0460(7) Uani d . 1 . . C
C13A 0.3603(4) 0.9605(2) -0.1885(4) 0.0936(14) Uani d . 1 . . C
H13A 0.3328 0.9401 -0.2603 0.140 Uiso calc R 1 . . H
H13B 0.4452 0.9518 -0.1359 0.140 Uiso calc R 1 . . H
H13C 0.3556 0.9964 -0.2092 0.140 Uiso calc R 1 . . H
C14A 0.0822(4) 0.97219(18) -0.3091(4) 0.0892(14) Uani d . 1 . . C
H14A 0.1398 0.9899 -0.3325 0.134 Uiso calc R 1 . . H
H14B 0.0141 0.9948 -0.3187 0.134 Uiso calc R 1 . . H
H14C 0.0502 0.9423 -0.3587 0.134 Uiso calc R 1 . . H
C15A -0.2441(4) 0.91467(18) 0.0668(5) 0.0887(14) Uani d . 1 . . C
H15A -0.2756 0.9392 0.0024 0.133 Uiso calc R 1 . . H
H15B -0.2624 0.9262 0.1316 0.133 Uiso calc R 1 . . H
H15C -0.2831 0.8819 0.0386 0.133 Uiso calc R 1 . . H
C16A -0.0845(5) 0.8739(2) 0.3113(5) 0.0967(15) Uani d . 1 . . C
H16A -0.1327 0.9014 0.3228 0.145 Uiso calc R 1 . . H
H16B -0.0168 0.8651 0.3870 0.145 Uiso calc R 1 . . H
H16C -0.1372 0.8444 0.2793 0.145 Uiso calc R 1 . . H
N1B 0.4086(2) 0.85478(9) 0.3941(2) 0.0504(7) Uani d . 1 . . N
N2B 0.3270(2) 0.81590(10) 0.1745(2) 0.0499(6) Uani d . 1 . . N
C1B 0.4566(3) 0.87434(13) 0.5047(3) 0.0558(9) Uani d . 1 . . C
H1B 0.4579 0.9100 0.5123 0.067 Uiso calc R 1 . . H
C2B 0.5054(3) 0.84504(14) 0.6103(3) 0.0617(9) Uani d . 1 . . C
C3B 0.5026(4) 0.79205(14) 0.6020(3) 0.0645(10) Uani d . 1 . . C
C4B 0.4560(3) 0.77028(13) 0.4860(3) 0.0595(9) Uani d . 1 . . C
C5B 0.4535(4) 0.71559(14) 0.4645(4) 0.0750(12) Uani d . 1 . . C
H5B 0.4798 0.6930 0.5293 0.090 Uiso calc R 1 . . H
C6B 0.4144(4) 0.69670(14) 0.3534(4) 0.0803(13) Uani d . 1 . . C
H6B 0.4163 0.6612 0.3438 0.096 Uiso calc R 1 . . H
C7B 0.3700(3) 0.72834(12) 0.2494(3) 0.0600(9) Uani d . 1 . . C
C8B 0.3272(4) 0.71017(14) 0.1299(4) 0.0682(10) Uani d . 1 . . C
C9B 0.2840(4) 0.74465(15) 0.0373(4) 0.0694(10) Uani d . 1 . . C
C10B 0.2853(3) 0.79697(14) 0.0647(3) 0.0587(9) Uani d . 1 . . C
H10B 0.2546 0.8201 0.0010 0.070 Uiso calc R 1 . . H
C11B 0.3681(3) 0.78172(11) 0.2666(3) 0.0488(8) Uani d . 1 . . C
C12B 0.4113(3) 0.80223(12) 0.3855(3) 0.0499(8) Uani d . 1 . . C
C13B 0.5609(4) 0.87319(17) 0.7291(3) 0.0854(13) Uani d . 1 . . C
H13D 0.5552 0.9097 0.7149 0.128 Uiso calc R 1 . . H
H13E 0.6473 0.8636 0.7727 0.128 Uiso calc R 1 . . H
H13F 0.5156 0.8642 0.7751 0.128 Uiso calc R 1 . . H
C14B 0.5463(5) 0.75900(18) 0.7131(4) 0.0926(14) Uani d . 1 . . C
H14D 0.5952 0.7795 0.7824 0.139 Uiso calc R 1 . . H
H14E 0.5967 0.7312 0.7064 0.139 Uiso calc R 1 . . H
H14F 0.4750 0.7452 0.7215 0.139 Uiso calc R 1 . . H
C15B 0.3306(5) 0.65298(15) 0.1046(5) 0.1036(17) Uani d . 1 . . C
H15D 0.2737 0.6459 0.0228 0.155 Uiso calc R 1 . . H
H15E 0.3063 0.6335 0.1575 0.155 Uiso calc R 1 . . H
H15F 0.4140 0.6434 0.1176 0.155 Uiso calc R 1 . . H
C16B 0.2341(5) 0.73004(18) -0.0939(4) 0.0963(15) Uani d . 1 . . C
H16D 0.3022 0.7194 -0.1116 0.144 Uiso calc R 1 . . H
H16E 0.1930 0.7592 -0.1427 0.144 Uiso calc R 1 . . H
H16F 0.1753 0.7023 -0.1106 0.144 Uiso calc R 1 . . H
N1C 0.7013(3) 0.98115(13) 0.4829(3) 0.0645(8) Uani d . 1 . . N
O1C 0.7260(3) 0.94835(12) 0.4254(3) 0.0927(9) Uani d . 1 . . O
O2C 0.5966(3) 1.00031(16) 0.4404(4) 0.1426(17) Uani d . 1 . . O
O3C 0.7730(3) 1.00221(18) 0.5705(3) 0.1498(19) Uani d . 1 . . O
N1D 0.4405(5) 0.1931(2) 0.9591(5) 0.1074(14) Uani d . 1 . . N
O1D 0.3995(3) 0.18804(15) 0.8538(3) 0.1099(11) Uani d . 1 . . O
O2D 0.5117(4) 0.16122(19) 1.0266(4) 0.1329(14) Uani d . 1 . . O
O3D 0.4273(9) 0.2314(3) 1.0060(5) 0.286(5) Uani d . 1 . . O
O1X 0.6846(10) 0.6840(4) 0.0233(11) 0.140(3) Uiso d PD 0.401(8) A 1 O
C1X 0.716(2) 0.6730(10) 0.138(2) 0.140(3) Uiso d PD 0.401(8) A 1 C
O1Y 0.6240(16) 0.6798(6) 0.1494(16) 0.140(3) Uiso d PD 0.294(9) B 2 O
C1Y 0.742(2) 0.6734(11) 0.217(2) 0.140(3) Uiso d PD 0.294(9) B 2 C
O1Z 0.674(4) 0.6672(15) 0.104(4) 0.140(3) Uiso d PD 0.151(9) C 3 O
C1Z 0.764(4) 0.6970(19) 0.175(5) 0.140(3) Uiso d PD 0.151(9) C 3 C
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 0.0555(3) 0.0376(2) 0.0446(3) 0.00071(18) 0.0205(2) 0.00038(17)
O1W 0.0573(15) 0.0677(17) 0.0687(19) -0.0022(14) 0.0244(14) -0.0111(14)
O2W 0.077(2) 0.0460(13) 0.0694(18) -0.0021(14) 0.0279(18) -0.0074(13)
N1A 0.0518(16) 0.0452(14) 0.0505(16) 0.0048(12) 0.0243(13) 0.0077(12)
N2A 0.0584(17) 0.0411(14) 0.0531(17) -0.0050(12) 0.0287(14) -0.0044(12)
C1A 0.062(2) 0.058(2) 0.065(2) 0.0080(17) 0.0331(19) 0.0100(18)
C2A 0.078(3) 0.061(2) 0.068(2) 0.0178(19) 0.043(2) 0.0196(18)
C3A 0.081(3) 0.0519(19) 0.054(2) 0.0080(18) 0.030(2) 0.0077(17)
C4A 0.065(2) 0.0367(16) 0.051(2) 0.0065(15) 0.0215(17) 0.0018(14)
C5A 0.063(2) 0.0420(18) 0.059(2) 0.0017(16) 0.0133(19) -0.0003(16)
C6A 0.052(2) 0.0461(18) 0.070(2) -0.0021(15) 0.0179(19) -0.0077(17)
C7A 0.054(2) 0.0343(15) 0.066(2) -0.0057(14) 0.0256(17) -0.0117(15)
C8A 0.061(2) 0.0470(18) 0.080(3) -0.0062(16) 0.035(2) -0.0105(18)
C9A 0.076(3) 0.059(2) 0.085(3) -0.0131(19) 0.052(2) -0.012(2)
C10A 0.075(2) 0.0523(19) 0.057(2) -0.0051(17) 0.0333(19) -0.0011(16)
C11A 0.0542(19) 0.0329(15) 0.0516(19) -0.0033(13) 0.0225(16) -0.0060(14)
C12A 0.058(2) 0.0339(15) 0.0469(18) 0.0032(14) 0.0232(16) -0.0006(13)
C13A 0.103(3) 0.115(4) 0.082(3) 0.022(3) 0.057(3) 0.032(3)
C14A 0.101(3) 0.097(3) 0.066(3) 0.014(3) 0.032(2) 0.026(2)
C15A 0.061(2) 0.094(3) 0.117(4) -0.008(2) 0.043(3) -0.007(3)
C16A 0.100(3) 0.116(4) 0.100(4) -0.012(3) 0.068(3) 0.003(3)
N1B 0.0637(17) 0.0380(13) 0.0485(16) 0.0039(12) 0.0231(14) -0.0020(12)
N2B 0.0583(17) 0.0458(14) 0.0469(16) -0.0029(12) 0.0237(13) -0.0069(12)
C1B 0.070(2) 0.0463(17) 0.048(2) 0.0058(16) 0.0224(18) -0.0030(15)
C2B 0.071(2) 0.064(2) 0.049(2) 0.0124(18) 0.0232(18) -0.0019(17)
C3B 0.082(3) 0.064(2) 0.052(2) 0.020(2) 0.033(2) 0.0127(18)
C4B 0.076(2) 0.0482(19) 0.060(2) 0.0121(17) 0.034(2) 0.0089(16)
C5B 0.114(3) 0.0422(19) 0.078(3) 0.011(2) 0.050(3) 0.0146(19)
C6B 0.123(4) 0.0338(18) 0.092(3) 0.004(2) 0.053(3) 0.0027(19)
C7B 0.079(2) 0.0390(17) 0.067(2) -0.0026(16) 0.036(2) -0.0078(16)
C8B 0.088(3) 0.0451(19) 0.081(3) -0.0068(19) 0.045(2) -0.0161(19)
C9B 0.082(3) 0.065(2) 0.067(3) -0.005(2) 0.036(2) -0.022(2)
C10B 0.069(2) 0.058(2) 0.049(2) -0.0024(17) 0.0248(18) -0.0080(16)
C11B 0.059(2) 0.0389(16) 0.0535(19) -0.0014(14) 0.0285(16) -0.0029(14)
C12B 0.064(2) 0.0387(16) 0.0504(19) 0.0030(14) 0.0271(17) 0.0001(14)
C13B 0.111(4) 0.087(3) 0.046(2) 0.015(3) 0.022(2) -0.005(2)
C14B 0.128(4) 0.091(3) 0.062(3) 0.037(3) 0.044(3) 0.031(2)
C15B 0.154(5) 0.054(2) 0.110(4) -0.009(3) 0.063(3) -0.033(2)
C16B 0.125(4) 0.092(3) 0.070(3) -0.001(3) 0.040(3) -0.035(3)
N1C 0.061(2) 0.070(2) 0.0529(19) 0.0087(17) 0.0159(17) -0.0011(16)
O1C 0.103(2) 0.082(2) 0.089(2) 0.0252(17) 0.0369(18) -0.0079(17)
O2C 0.075(2) 0.164(4) 0.172(4) -0.012(2) 0.036(2) -0.098(3)
O3C 0.087(2) 0.208(5) 0.099(3) 0.030(3) -0.012(2) -0.070(3)
N1D 0.145(4) 0.116(4) 0.083(3) 0.024(3) 0.069(3) 0.012(3)
O1D 0.134(3) 0.128(3) 0.070(2) 0.010(2) 0.046(2) -0.004(2)
O2D 0.131(3) 0.153(4) 0.120(3) 0.016(3) 0.060(3) 0.032(3)
O3D 0.478(12) 0.248(7) 0.155(5) 0.185(8) 0.158(6) -0.016(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 N1A . 2.054(3) y
Ni1 N2B . 2.067(3) y
Ni1 N1B . 2.071(3) y
Ni1 N2A . 2.079(3) y
Ni1 O2W . 2.085(3) y
Ni1 O1W . 2.100(3) y
O1W H1WA . 0.81(3) ?
O1W H1WB . 0.84(3) ?
O2W H2WA . 0.80(3) ?
O2W H2WB . 0.79(2) ?
N1A C1A . 1.326(4) ?
N1A C12A . 1.360(4) ?
N2A C10A . 1.323(4) ?
N2A C11A . 1.357(4) ?
C1A C2A . 1.390(5) ?
C1A H1A . 0.9300 ?
C2A C3A . 1.379(5) ?
C2A C13A . 1.510(5) ?
C3A C4A . 1.424(5) ?
C3A C14A . 1.494(5) ?
C4A C12A . 1.397(4) ?
C4A C5A . 1.435(5) ?
C5A C6A . 1.335(5) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.421(5) ?
C6A H6A . 0.9300 ?
C7A C11A . 1.404(4) ?
C7A C8A . 1.416(5) ?
C8A C9A . 1.376(5) ?
C8A C15A . 1.505(5) ?
C9A C10A . 1.413(5) ?
C9A C16A . 1.522(6) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.431(4) ?
C13A H13A . 0.9600 ?
C13A H13B . 0.9600 ?
C13A H13C . 0.9600 ?
C14A H14A . 0.9600 ?
C14A H14B . 0.9600 ?
C14A H14C . 0.9600 ?
C15A H15A . 0.9600 ?
C15A H15B . 0.9600 ?
C15A H15C . 0.9600 ?
C16A H16A . 0.9600 ?
C16A H16B . 0.9600 ?
C16A H16C . 0.9600 ?
N1B C1B . 1.330(4) ?
N1B C12B . 1.369(4) ?
N2B C10B . 1.320(4) ?
N2B C11B . 1.355(4) ?
C1B C2B . 1.400(5) ?
C1B H1B . 0.9300 ?
C2B C3B . 1.378(5) ?
C2B C13B . 1.511(5) ?
C3B C4B . 1.411(5) ?
C3B C14B . 1.507(5) ?
C4B C12B . 1.392(4) ?
C4B C5B . 1.442(5) ?
C5B C6B . 1.335(5) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.419(5) ?
C6B H6B . 0.9300 ?
C7B C11B . 1.403(4) ?
C7B C8B . 1.417(5) ?
C8B C9B . 1.365(5) ?
C8B C15B . 1.520(5) ?
C9B C10B . 1.398(5) ?
C9B C16B . 1.511(5) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.431(4) ?
C13B H13D . 0.9600 ?
C13B H13E . 0.9600 ?
C13B H13F . 0.9600 ?
C14B H14D . 0.9600 ?
C14B H14E . 0.9600 ?
C14B H14F . 0.9600 ?
C15B H15D . 0.9600 ?
C15B H15E . 0.9600 ?
C15B H15F . 0.9600 ?
C16B H16D . 0.9600 ?
C16B H16E . 0.9600 ?
C16B H16F . 0.9600 ?
N1C O3C . 1.182(4) ?
N1C O1C . 1.220(4) ?
N1C O2C . 1.223(4) ?
N1D O1D . 1.180(5) ?
N1D O3D . 1.194(6) ?
N1D O2D . 1.218(5) ?
O1X C1X . 1.32(2) ?
O1Y C1Y . 1.30(2) ?
O1Z C1Z . 1.30(2) ?