#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100479.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_8100479
loop_
_publ_author_name
'Xin-Hua, Li'
'Mao-Lin, Hu'
_publ_section_title
;
Crystal structure of tris(1,10-phenanthroline-N,N')nickel(III) 1,2,
4,5-benzene-tetracarboxylate, C₅₁H₃₀N₆NiO₁₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              494
_journal_page_last               496
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C51 H30 N6 Ni O12'
_chemical_formula_sum            'C51 H30 N6 Ni O12'
_chemical_formula_weight         977.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.439(11)
_cell_angle_beta                 106.451(12)
_cell_angle_gamma                105.124(10)
_cell_formula_units_Z            2
_cell_length_a                   12.402(7)
_cell_length_b                   12.908(8)
_cell_length_c                   14.471(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2101(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.545
_cod_database_code               8100479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.98158(13) 0.20623(11) 0.26999(12) 0.0398(4) Uani 1 2 i d . . .
N1 N 1.1322(9) 0.2879(6) 0.3863(7) 0.046(3) Uani 1 2 i d . . .
N2 N 0.9060(9) 0.2745(6) 0.3649(7) 0.038(2) Uani 1 2 i d . . .
N3 N 0.9995(8) 0.3437(7) 0.2031(7) 0.039(2) Uani 1 2 i d . . .
N4 N 0.8275(7) 0.1522(7) 0.1489(6) 0.043(2) Uani 1 2 i d . . .
N5 N 1.0617(7) 0.1228(7) 0.1930(7) 0.042(3) Uani 1 2 i d . . .
N6 N 0.9485(7) 0.0606(6) 0.3209(7) 0.040(2) Uani 1 2 i d . . .
O1 O 0.7431(8) 0.0758(7) 0.5284(7) 0.088(3) Uani 1 2 i d . . .
O2 O 0.6878(7) -0.0819(7) 0.5622(7) 0.089(3) Uani 1 2 i d . . .
H2 H 0.6461 -0.1125 0.5923 0.133 Uiso 1 2 i calc R . .
O3 O 0.5798(8) -0.1710(7) 0.6646(7) 0.096(3) Uani 1 2 i d . . .
O4 O 0.5058(7) -0.1222(6) 0.7750(7) 0.071(3) Uani 1 2 i d . . .
O5 O 0.3923(7) 0.1755(6) 0.8279(6) 0.063(3) Uani 1 2 i d . . .
O6 O 0.3787(9) 0.2891(8) 0.7297(9) 0.127(5) Uani 1 2 i d . . .
O7 O 0.5831(10) 0.4074(7) 0.7333(9) 0.168(6) Uani 1 2 i d . . .
H7 H 0.5562 0.3698 0.7684 0.252 Uiso 1 2 i calc R . .
O8 O 0.6368(10) 0.3841(7) 0.6105(8) 0.111(4) Uani 1 2 i d . . .
O9 O 0.5481(6) 0.7410(6) 0.8839(6) 0.075(3) Uani 1 2 i d . . .
O10 O 0.3683(8) 0.6341(7) 0.8107(7) 0.102(4) Uani 1 2 i d . . .
O11 O 0.2605(6) 0.2311(6) 0.9143(6) 0.059(2) Uani 1 2 i d . . .
H11 H 0.3114 0.2336 0.8880 0.088 Uiso 1 2 i calc R . .
O12 O 0.2268(7) 0.3353(6) 1.0261(6) 0.068(3) Uani 1 2 i d . . .
C1 C 0.6193(9) 0.0613(10) 0.6262(8) 0.050(3) Uani 1 2 i d . . .
C2 C 0.5513(9) 0.0067(9) 0.6803(8) 0.043(3) Uani 1 2 i d . . .
C3 C 0.4904(9) 0.0649(9) 0.7216(8) 0.049(3) Uani 1 2 i d . . .
H3 H 0.4452 0.0298 0.7570 0.058 Uiso 1 2 i calc R . .
C4 C 0.4923(9) 0.1691(9) 0.7139(8) 0.043(3) Uani 1 2 i d . . .
C5 C 0.5668(10) 0.2255(9) 0.6676(8) 0.046(3) Uani 1 2 i d . . .
C6 C 0.6233(9) 0.1666(9) 0.6221(8) 0.047(3) Uani 1 2 i d . . .
H6A H 0.6673 0.2022 0.5861 0.056 Uiso 1 2 i calc R . .
C7 C 0.6884(11) 0.0173(11) 0.5678(10) 0.058(4) Uani 1 2 i d . . .
C8 C 0.5472(11) -0.1042(10) 0.7110(10) 0.058(4) Uani 1 2 i d . . .
C9 C 0.4163(11) 0.2185(10) 0.7620(10) 0.058(4) Uani 1 2 i d . . .
C10 C 0.5975(11) 0.3458(11) 0.6651(11) 0.059(4) Uani 1 2 i d . . .
C11 C 0.4624(12) 0.6497(10) 0.8712(10) 0.053(4) Uani 1 2 i d . . .
C12 C 0.4880(10) 0.5755(8) 0.9376(8) 0.039(3) Uani 1 2 i d . . .
C13 C 0.3951(9) 0.4845(8) 0.9290(8) 0.042(3) Uani 1 2 i d . . .
H13 H 0.3229 0.4728 0.8806 0.050 Uiso 1 2 i calc R . .
C14 C 0.4063(10) 0.4078(8) 0.9919(9) 0.040(3) Uani 1 2 i d . . .
C15 C 0.2901(10) 0.3197(10) 0.9776(9) 0.050(3) Uani 1 2 i d . . .
C16 C 1.2448(12) 0.3007(10) 0.3952(10) 0.063(4) Uani 1 2 i d . . .
H16 H 1.2623 0.2666 0.3437 0.075 Uiso 1 2 i calc R . .
C17 C 1.3373(13) 0.3630(11) 0.4781(12) 0.081(5) Uani 1 2 i d . . .
H17 H 1.4148 0.3703 0.4809 0.097 Uiso 1 2 i calc R . .
C18 C 1.3157(13) 0.4125(10) 0.5544(11) 0.075(4) Uani 1 2 i d . . .
H18 H 1.3783 0.4544 0.6095 0.090 Uiso 1 2 i calc R . .
C19 C 1.1986(13) 0.4012(9) 0.5512(10) 0.055(4) Uani 1 2 i d . . .
C20 C 1.1080(12) 0.3389(8) 0.4618(9) 0.044(3) Uani 1 2 i d . . .
C21 C 0.9872(12) 0.3274(8) 0.4502(9) 0.043(3) Uani 1 2 i d . . .
C22 C 0.9605(14) 0.3764(9) 0.5312(10) 0.053(4) Uani 1 2 i d . . .
C23 C 0.8373(14) 0.3593(9) 0.5134(11) 0.064(4) Uani 1 2 i d . . .
H23 H 0.8118 0.3866 0.5628 0.077 Uiso 1 2 i calc R . .
C24 C 0.7590(12) 0.3051(9) 0.4274(11) 0.060(4) Uani 1 2 i d . . .
H24 H 0.6791 0.2944 0.4172 0.072 Uiso 1 2 i calc R . .
C25 C 0.7946(11) 0.2642(8) 0.3528(9) 0.050(3) Uani 1 2 i d . . .
H25 H 0.7381 0.2285 0.2922 0.060 Uiso 1 2 i calc R . .
C26 C 1.1662(13) 0.4496(9) 0.6287(10) 0.065(4) Uani 1 2 i d . . .
H26 H 1.2241 0.4921 0.6863 0.078 Uiso 1 2 i calc R . .
C27 C 1.0529(16) 0.4335(10) 0.6180(11) 0.073(5) Uani 1 2 i d . . .
H27 H 1.0335 0.4616 0.6710 0.088 Uiso 1 2 i calc R . .
C28 C 1.0842(10) 0.4392(9) 0.2264(9) 0.054(3) Uani 1 2 i d . . .
H28 H 1.1535 0.4466 0.2767 0.064 Uiso 1 2 i calc R . .
C29 C 1.0790(11) 0.5282(9) 0.1832(10) 0.053(4) Uani 1 2 i d . . .
H29 H 1.1413 0.5932 0.2046 0.063 Uiso 1 2 i calc R . .
C30 C 0.9812(13) 0.5173(9) 0.1096(10) 0.061(4) Uani 1 2 i d . . .
H30 H 0.9746 0.5766 0.0797 0.074 Uiso 1 2 i calc R . .
C31 C 0.8871(11) 0.4184(9) 0.0757(9) 0.045(3) Uani 1 2 i d . . .
C32 C 0.9019(10) 0.3326(9) 0.1267(9) 0.041(3) Uani 1 2 i d . . .
C33 C 0.8125(10) 0.2305(9) 0.0981(9) 0.042(3) Uani 1 2 i d . . .
C34 C 0.7113(11) 0.2120(10) 0.0130(10) 0.049(3) Uani 1 2 i d . . .
C35 C 0.6321(10) 0.1062(12) -0.0172(9) 0.071(4) Uani 1 2 i d . . .
H35 H 0.5658 0.0891 -0.0730 0.085 Uiso 1 2 i calc R . .
C36 C 0.6528(11) 0.0255(11) 0.0370(11) 0.064(4) Uani 1 2 i d . . .
H36 H 0.6021 -0.0460 0.0165 0.077 Uiso 1 2 i calc R . .
C37 C 0.7483(11) 0.0540(9) 0.1199(9) 0.053(3) Uani 1 2 i d . . .
H37 H 0.7584 0.0018 0.1582 0.064 Uiso 1 2 i calc R . .
C38 C 0.7828(12) 0.3993(11) -0.0034(10) 0.062(4) Uani 1 2 i d . . .
H38 H 0.7708 0.4568 -0.0343 0.075 Uiso 1 2 i calc R . .
C39 C 0.6990(11) 0.2998(11) -0.0363(9) 0.062(4) Uani 1 2 i d . . .
H39 H 0.6333 0.2890 -0.0913 0.074 Uiso 1 2 i calc R . .
C40 C 1.1138(10) 0.1530(8) 0.1299(8) 0.052(3) Uani 1 2 i d . . .
H40 H 1.1224 0.2237 0.1183 0.062 Uiso 1 2 i calc R . .
C41 C 1.1571(10) 0.0852(9) 0.0788(9) 0.060(4) Uani 1 2 i d . . .
H41 H 1.1921 0.1091 0.0329 0.072 Uiso 1 2 i calc R . .
C42 C 1.1474(10) -0.0149(9) 0.0973(9) 0.066(4) Uani 1 2 i d . . .
H42 H 1.1780 -0.0602 0.0646 0.079 Uiso 1 2 i calc R . .
C43 C 1.0943(10) -0.0534(9) 0.1623(9) 0.051(3) Uani 1 2 i d . . .
C44 C 1.0499(9) 0.0186(8) 0.2120(8) 0.040(3) Uani 1 2 i d . . .
C45 C 0.9901(9) -0.0141(8) 0.2783(8) 0.038(3) Uani 1 2 i d . . .
C46 C 0.9768(10) -0.1168(8) 0.2984(9) 0.048(3) Uani 1 2 i d . . .
C47 C 0.9095(10) -0.1494(9) 0.3618(9) 0.056(4) Uani 1 2 i d . . .
H47 H 0.8941 -0.2198 0.3747 0.067 Uiso 1 2 i calc R . .
C48 C 0.8704(10) -0.0769(9) 0.4008(8) 0.056(4) Uani 1 2 i d . . .
H48 H 0.8282 -0.0962 0.4434 0.067 Uiso 1 2 i calc R . .
C49 C 0.8892(8) 0.0266(8) 0.3814(7) 0.040(3) Uani 1 2 i d . . .
H49 H 0.8595 0.0750 0.4115 0.048 Uiso 1 2 i calc R . .
C50 C 1.0753(10) -0.1615(9) 0.1872(10) 0.068(4) Uani 1 2 i d . . .
H50 H 1.1024 -0.2117 0.1565 0.082 Uiso 1 2 i calc R . .
C51 C 1.0232(10) -0.1911(9) 0.2491(9) 0.061(4) Uani 1 2 i d . . .
H51 H 1.0148 -0.2609 0.2628 0.074 Uiso 1 2 i calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.056(10) . ?
Ni1 N5 2.075(8) . ?
Ni1 N6 2.079(8) . ?
Ni1 N4 2.084(9) . ?
Ni1 N2 2.105(8) . ?
Ni1 N3 2.106(9) . ?
N1 C16 1.329(12) . ?
N1 C20 1.358(12) . ?
N2 C25 1.311(11) . ?
N2 C21 1.324(13) . ?
N3 C28 1.330(11) . ?
N3 C32 1.351(13) . ?
N4 C37 1.321(11) . ?
N4 C33 1.335(12) . ?
N5 C40 1.298(11) . ?
N5 C44 1.382(11) . ?
N6 C49 1.335(10) . ?
N6 C45 1.372(11) . ?
O1 C7 1.185(12) . ?
O2 C7 1.272(12) . ?
O2 H2 0.8200 . ?
O3 C8 1.250(12) . ?
O4 C8 1.196(12) . ?
O5 C9 1.225(12) . ?
O6 C9 1.209(13) . ?
O7 C10 1.278(13) . ?
O7 H7 0.8200 . ?
O8 C10 1.135(12) . ?
O9 C11 1.320(12) . ?
O10 C11 1.196(12) . ?
O11 C15 1.279(12) . ?
O11 H11 0.8200 . ?
O12 C15 1.230(11) . ?
C1 C6 1.356(13) . ?
C1 C2 1.418(13) . ?
C1 C7 1.526(14) . ?
C2 C3 1.395(12) . ?
C2 C8 1.538(14) . ?
C3 C4 1.356(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(12) . ?
C4 C9 1.539(14) . ?
C5 C6 1.389(12) . ?
C5 C10 1.506(15) . ?
C6 H6A 0.9300 . ?
C11 C12 1.460(14) . ?
C12 C14 1.361(13) 2_667 ?
C12 C13 1.379(11) . ?
C13 C14 1.425(13) . ?
C13 H13 0.9300 . ?
C14 C12 1.361(13) 2_667 ?
C14 C15 1.529(14) . ?
C16 C17 1.387(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.340(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(15) . ?
C18 H18 0.9300 . ?
C19 C26 1.427(14) . ?
C19 C20 1.433(15) . ?
C20 C21 1.425(13) . ?
C21 C22 1.431(14) . ?
C22 C27 1.404(16) . ?
C22 C23 1.427(15) . ?
C23 C24 1.321(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.326(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.374(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.332(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.411(14) . ?
C30 H30 0.9300 . ?
C31 C38 1.407(15) . ?
C31 C32 1.419(14) . ?
C32 C33 1.411(13) . ?
C33 C34 1.433(15) . ?
C34 C35 1.395(14) . ?
C34 C39 1.424(14) . ?
C35 C36 1.406(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.359(15) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.357(14) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.389(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.330(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.360(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.424(12) . ?
C43 C50 1.456(13) . ?
C44 C45 1.407(12) . ?
C45 C46 1.367(12) . ?
C46 C47 1.433(12) . ?
C46 C51 1.458(12) . ?
C47 C48 1.305(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.370(12) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.282(13) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
