#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100139.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_8100139
loop_
_publ_author_name
'Lin, Jian-Li'
'Zheng, Yue-Qing'
_publ_section_title
;
Crystal structure of tris(1,10-phenanthroline-N,N')nickel(II) fumarate 
fumaric acid disolvate tetrahydrate, [Ni(C₁₂H₈N₂)₃](C₄H₂O₄) 
· 2C₄H₄O₄ · 4H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              230
_journal_page_last               232
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C48 H42 N6 Ni O16'
_chemical_formula_weight         1017.59
_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                102.83(3)
_cell_angle_beta                 90.29(3)
_cell_angle_gamma                116.46(3)
_cell_formula_units_Z            2
_cell_length_a                   12.159(2)
_cell_length_b                   12.486(3)
_cell_length_c                   17.009(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2238.0(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.510
_cod_database_code               8100139
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
Ni Ni 0.81135(3) 0.82699(3) 0.73028(2) 0.03328(13) Uani 1 2 i d . . .
N1 N 0.7880(2) 0.6656(2) 0.75989(14) 0.0372(6) Uani 1 2 i d . . .
N2 N 0.6201(2) 0.7212(2) 0.70131(14) 0.0382(6) Uani 1 2 i d . . .
C1 C 0.8722(3) 0.6369(3) 0.78505(19) 0.0458(8) Uani 1 2 i d . . .
H1 H 0.9553 0.6925 0.7883 0.056(2) Uiso 1 2 i calc R . .
C2 C 0.8411(4) 0.5265(3) 0.8070(2) 0.0574(9) Uani 1 2 i d . . .
H2 H 0.9027 0.5094 0.8247 0.056(2) Uiso 1 2 i calc R . .
C3 C 0.7197(4) 0.4441(4) 0.8021(2) 0.0640(11) Uani 1 2 i d . . .
H3 H 0.6978 0.3703 0.8166 0.056(2) Uiso 1 2 i calc R . .
C4 C 0.6282(3) 0.4703(3) 0.7753(2) 0.0501(8) Uani 1 2 i d . . .
C5 C 0.4991(4) 0.3894(3) 0.7672(2) 0.0668(11) Uani 1 2 i d . . .
H5 H 0.4726 0.3148 0.7815 0.056(2) Uiso 1 2 i calc R . .
C6 C 0.4145(4) 0.4178(3) 0.7394(2) 0.0651(11) Uani 1 2 i d . . .
H6 H 0.3308 0.3633 0.7357 0.056(2) Uiso 1 2 i calc R . .
C7 C 0.4510(3) 0.5302(3) 0.7155(2) 0.0509(9) Uani 1 2 i d . . .
C8 C 0.3682(3) 0.5654(4) 0.6847(2) 0.0620(11) Uani 1 2 i d . . .
H8 H 0.2834 0.5144 0.6793 0.056(2) Uiso 1 2 i calc R . .
C9 C 0.4119(3) 0.6739(4) 0.6628(2) 0.0593(10) Uani 1 2 i d . . .
H9 H 0.3573 0.6970 0.6418 0.056(2) Uiso 1 2 i calc R . .
C10 C 0.5387(3) 0.7502(3) 0.67190(19) 0.0481(8) Uani 1 2 i d . . .
H10 H 0.5675 0.8244 0.6568 0.056(2) Uiso 1 2 i calc R . .
C11 C 0.5774(3) 0.6128(3) 0.72257(18) 0.0396(7) Uani 1 2 i d . . .
C12 C 0.6667(3) 0.5828(3) 0.75378(17) 0.0390(7) Uani 1 2 i d . . .
N3 N 0.7905(2) 0.9021(2) 0.84996(14) 0.0364(6) Uani 1 2 i d . . .
N4 N 0.9970(2) 0.9445(2) 0.77795(14) 0.0358(5) Uani 1 2 i d . . .
C13 C 0.6908(3) 0.8743(3) 0.88784(19) 0.0454(8) Uani 1 2 i d . . .
H13 H 0.6168 0.8085 0.8609 0.056(2) Uiso 1 2 i calc R . .
C14 C 0.6905(3) 0.9382(3) 0.9660(2) 0.0534(9) Uani 1 2 i d . . .
H14 H 0.6182 0.9141 0.9908 0.056(2) Uiso 1 2 i calc R . .
C15 C 0.7970(3) 1.0360(3) 1.0056(2) 0.0544(9) Uani 1 2 i d . . .
H15 H 0.7979 1.0805 1.0575 0.056(2) Uiso 1 2 i calc R . .
C16 C 0.9063(3) 1.0698(3) 0.96795(18) 0.0428(7) Uani 1 2 i d . . .
C17 C 1.0216(3) 1.1727(3) 1.0036(2) 0.0557(9) Uani 1 2 i d . . .
H17 H 1.0269 1.2218 1.0548 0.056(2) Uiso 1 2 i calc R . .
C18 C 1.1226(4) 1.1999(3) 0.9649(2) 0.0564(9) Uani 1 2 i d . . .
H18 H 1.1961 1.2694 0.9889 0.056(2) Uiso 1 2 i calc R . .
C19 C 1.1202(3) 1.1246(3) 0.88730(19) 0.0439(7) Uani 1 2 i d . . .
C20 C 1.2234(3) 1.1450(3) 0.8453(2) 0.0543(9) Uani 1 2 i d . . .
H20 H 1.2991 1.2133 0.8665 0.056(2) Uiso 1 2 i calc R . .
C21 C 1.2130(3) 1.0655(3) 0.7737(2) 0.0526(9) Uani 1 2 i d . . .
H21 H 1.2817 1.0776 0.7460 0.056(2) Uiso 1 2 i calc R . .
C22 C 1.0976(3) 0.9649(3) 0.74182(19) 0.0425(7) Uani 1 2 i d . . .
H22 H 1.0917 0.9100 0.6931 0.056(2) Uiso 1 2 i calc R . .
C23 C 1.0079(3) 1.0228(3) 0.85052(17) 0.0360(7) Uani 1 2 i d . . .
C24 C 0.8986(3) 0.9984(3) 0.89022(17) 0.0349(6) Uani 1 2 i d . . .
N5 N 0.8132(2) 0.9680(2) 0.68226(14) 0.0371(6) Uani 1 2 i d . . .
N6 N 0.8494(2) 0.7735(2) 0.61248(14) 0.0341(5) Uani 1 2 i d . . .
C25 C 0.8005(3) 1.0670(3) 0.7181(2) 0.0474(8) Uani 1 2 i d . . .
H25 H 0.7924 1.0811 0.7732 0.056(2) Uiso 1 2 i calc R . .
C26 C 0.7990(3) 1.1508(3) 0.6763(2) 0.0559(9) Uani 1 2 i d . . .
H26 H 0.7911 1.2198 0.7036 0.056(2) Uiso 1 2 i calc R . .
C27 C 0.8091(3) 1.1309(3) 0.5956(2) 0.0544(9) Uani 1 2 i d . . .
H27 H 0.8073 1.1859 0.5673 0.056(2) Uiso 1 2 i calc R . .
C28 C 0.8222(3) 1.0275(3) 0.5550(2) 0.0440(8) Uani 1 2 i d . . .
C29 C 0.8339(3) 0.9992(3) 0.4703(2) 0.0522(9) Uani 1 2 i d . . .
H29 H 0.8293 1.0495 0.4388 0.056(2) Uiso 1 2 i calc R . .
C30 C 0.8514(3) 0.9014(3) 0.4356(2) 0.0527(9) Uani 1 2 i d . . .
H30 H 0.8588 0.8855 0.3803 0.056(2) Uiso 1 2 i calc R . .
C31 C 0.8590(3) 0.8211(3) 0.48108(18) 0.0411(7) Uani 1 2 i d . . .
C32 C 0.8809(3) 0.7201(3) 0.4490(2) 0.0471(8) Uani 1 2 i d . . .
H32 H 0.8906 0.7007 0.3943 0.056(2) Uiso 1 2 i calc R . .
C33 C 0.8878(3) 0.6503(3) 0.4979(2) 0.0467(8) Uani 1 2 i d . . .
H33 H 0.9035 0.5836 0.4771 0.056(2) Uiso 1 2 i calc R . .
C34 C 0.8713(3) 0.6792(3) 0.57904(18) 0.0400(7) Uani 1 2 i d . . .
H34 H 0.8759 0.6302 0.6117 0.056(2) Uiso 1 2 i calc R . .
C35 C 0.8443(3) 0.8447(3) 0.56409(18) 0.0365(7) Uani 1 2 i d . . .
C36 C 0.8248(3) 0.9484(3) 0.60118(18) 0.0362(7) Uani 1 2 i d . . .
O1 O 0.1729(3) -0.2754(3) 0.7700(2) 0.0849(9) Uani 1 2 i d . . .
O2 O 0.2457(2) -0.3641(2) 0.84005(16) 0.0668(7) Uani 1 2 i d . . .
C37 C 0.2514(3) -0.2716(3) 0.8205(2) 0.0574(9) Uani 1 2 i d . . .
C38 C 0.3630(3) -0.1500(3) 0.8578(2) 0.0598(10) Uani 1 2 i d . . .
H38 H 0.3998 -0.1369 0.9094 0.113(9) Uiso 1 2 i calc R . .
C39 C 0.4083(4) -0.0640(4) 0.8199(3) 0.0621(10) Uani 1 2 i d . . .
H39 H 0.3682 -0.0786 0.7691 0.113(9) Uiso 1 2 i calc R . .
C40 C 0.5216(3) 0.0589(3) 0.8515(2) 0.0544(9) Uani 1 2 i d . . .
O3 O 0.5673(3) 0.0964(3) 0.92234(17) 0.0737(8) Uani 1 2 i d . . .
O4 O 0.5638(3) 0.1218(2) 0.80014(16) 0.0748(8) Uani 1 2 i d . . .
O5 O 0.2969(3) -0.5474(3) 0.9223(2) 0.0857(9) Uani 1 2 i d . . .
O6 O 0.4249(2) -0.3574(2) 0.91664(17) 0.0689(7) Uani 1 2 i d . . .
C41 C 0.3971(4) -0.4580(3) 0.9390(2) 0.0598(10) Uani 1 2 i d . . .
C42 C 0.5031(4) -0.4565(3) 0.9844(3) 0.0648(11) Uani 1 2 i d . . .
H42 H 0.5796 -0.3873 0.9907 0.113(9) Uiso 1 2 i calc R . .
O7 O 0.6305(3) 0.4191(3) 0.5681(2) 0.0834(9) Uani 1 2 i d . . .
O8 O 0.4367(3) 0.2775(3) 0.54593(19) 0.0912(10) Uani 1 2 i d . . .
C43 C 0.5254(4) 0.3833(4) 0.5435(2) 0.0572(9) Uani 1 2 i d . . .
C44 C 0.4685(4) 0.4502(4) 0.5048(3) 0.0792(13) Uani 1 2 i d . . .
H44 H 0.3837 0.4121 0.4889 0.113(9) Uiso 1 2 i calc R . .
O9 O -0.2293(4) 0.3088(3) 0.9720(2) 0.1058(12) Uani 1 2 i d . . .
O10 O -0.1131(3) 0.2841(3) 0.8795(2) 0.0941(10) Uani 1 2 i d . . .
C45 C -0.1271(5) 0.3428(4) 0.9404(3) 0.0831(16) Uani 1 2 i d . . .
C46A C 0.0004(8) 0.5417(7) 1.0307(5) 0.0539(13) Uani 0.50 2 i d P . .
C46B C -0.0558(8) 0.4691(7) 1.0043(5) 0.0539(13) Uani 0.50 2 i d P . .
O11 O 0.5006(3) 0.0061(3) 0.6572(2) 0.0922(10) Uani 1 2 i d . . .
O12A O 0.5160(10) 0.1638(14) 0.6302(8) 0.075(2) Uani 0.50 2 i d P . .
O12B O 0.4591(9) 0.1596(13) 0.6381(7) 0.075(2) Uani 0.50 2 i d P . .
C47 C 0.4897(4) 0.0661(5) 0.6105(3) 0.0773(13) Uani 1 2 i d . . .
C48A C 0.4899(8) 0.0470(8) 0.5183(5) 0.0545(14) Uani 0.50 2 i d P . .
C48B C 0.4791(8) -0.0222(8) 0.5289(5) 0.0545(14) Uani 0.50 2 i d P . .
O13 O 0.0918(3) 0.3470(4) 0.7757(2) 0.1274(15) Uani 1 2 i d . . .
O14 O 0.1824(3) 0.7802(3) 0.61067(19) 0.0981(11) Uani 1 2 i d . . .
O15 O 1.0327(3) 0.4796(3) 0.6760(2) 0.1073(12) Uani 1 2 i d . . .
O16 O 0.8471(3) 0.3855(3) 0.5446(2) 0.0938(10) Uani 1 2 i d . . .
H46 H -0.0833 0.5204 1.0529 0.050 Uiso 1 2 i d . . .
H48A H 0.4739 0.1144 0.4962 0.050 Uiso 0.50 2 i d P . .
H48B H 0.4550 -0.1127 0.5317 0.050 Uiso 0.50 2 i d P . .
H50 H 0.3223 -0.3575 0.8956 0.050 Uiso 1 2 i d . . .
H51 H 0.4555 0.2718 0.5888 0.050 Uiso 1 2 i d . . .
H52 H -0.2937 0.2227 0.9461 0.050 Uiso 1 2 i d . . .
H53 H 0.5239 0.0481 0.7093 0.050 Uiso 1 2 i d . . .
H54A H 0.0546 0.3352 0.8178 0.050 Uiso 1 2 i d . . .
H54B H 0.1354 0.4252 0.7941 0.050 Uiso 1 2 i d . . .
H55A H 0.1631 0.7538 0.6594 0.050 Uiso 1 2 i d . . .
H55B H 0.1831 0.7197 0.5665 0.050 Uiso 1 2 i d . . .
H56A H 1.0881 0.5648 0.6956 0.050 Uiso 1 2 i d . . .
H56B H 1.0497 0.4392 0.7068 0.050 Uiso 1 2 i d . . .
H57A H 0.7874 0.3993 0.5609 0.050 Uiso 1 2 i d . . .
H57B H 0.9174 0.4397 0.5782 0.050 Uiso 1 2 i d . . .
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
Ni N1 2.082(2) . ?
Ni N2 2.088(3) . ?
Ni N6 2.089(2) . ?
Ni N5 2.090(2) . ?
Ni N4 2.100(3) . ?
Ni N3 2.111(2) . ?
N1 C1 1.323(4) . ?
N1 C12 1.359(4) . ?
N2 C10 1.325(4) . ?
N2 C11 1.351(4) . ?
C1 C2 1.396(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.403(4) . ?
C4 C5 1.424(5) . ?
C5 C6 1.342(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.425(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.404(4) . ?
C7 C8 1.405(5) . ?
C8 C9 1.356(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.430(4) . ?
N3 C13 1.319(4) . ?
N3 C24 1.363(4) . ?
N4 C22 1.318(4) . ?
N4 C23 1.358(4) . ?
C13 C14 1.391(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(5) . ?
C15 H15 0.9300 . ?
C16 C24 1.398(4) . ?
C16 C17 1.423(5) . ?
C17 C18 1.340(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.432(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(5) . ?
C19 C23 1.401(4) . ?
C20 C21 1.354(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.400(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.433(4) . ?
N5 C25 1.326(4) . ?
N5 C36 1.366(4) . ?
N6 C34 1.328(4) . ?
N6 C35 1.358(4) . ?
C25 C26 1.396(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(5) . ?
C27 H27 0.9300 . ?
C28 C36 1.402(4) . ?
C28 C29 1.427(5) . ?
C29 C30 1.341(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.428(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(5) . ?
C31 C35 1.406(4) . ?
C32 C33 1.359(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.430(4) . ?
O1 C37 1.259(5) . ?
O2 C37 1.245(5) . ?
O2 H50 1.2867 . ?
C37 C38 1.509(5) . ?
C38 C39 1.287(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.511(5) . ?
C39 H39 0.9300 . ?
C40 O3 1.221(4) . ?
C40 O4 1.262(4) . ?
O5 C41 1.206(4) . ?
O6 C41 1.293(4) . ?
O6 H50 1.2958 . ?
C41 C42 1.491(6) . ?
C42 C42 1.283(8) 2_647 ?
C42 H42 0.9300 . ?
O7 C43 1.188(5) . ?
O8 C43 1.290(5) . ?
O8 H51 0.7906 . ?
C43 C44 1.537(6) . ?
C44 C44 1.185(8) 2_666 ?
C44 H44 0.9300 . ?
O9 C45 1.285(7) . ?
O9 H52 0.9994 . ?
O10 C45 1.189(6) . ?
C45 C46A 1.546(9) 2_567 ?
C45 C46B 1.559(9) . ?
C46A C46B 0.868(8) . ?
C46A C46B 0.935(8) 2_567 ?
C46A C46A 1.296(16) 2_567 ?
C46A C45 1.546(9) 2_567 ?
C46A H46 1.0287 . ?
C46B C46A 0.935(8) 2_567 ?
C46B C46B 1.255(18) 2_567 ?
C46B H46 1.0789 . ?
O11 C47 1.250(6) . ?
O11 H53 0.8936 . ?
O12A O12B 0.687(11) . ?
O12A C47 1.083(14) . ?
O12B C47 1.367(13) . ?
C47 C48B 1.533(10) . ?
C47 C48A 1.533(10) . ?
C48A C48B 0.875(9) . ?
C48A C48B 0.937(8) 2_656 ?
C48A C48A 1.327(18) 2_656 ?
C48A H48A 1.0824 . ?
C48B C48A 0.937(8) 2_656 ?
C48B C48B 1.235(19) 2_656 ?
C48B H48B 1.0463 . ?
O13 H54A 0.8546 . ?
O13 H54B 0.8564 . ?
O14 H55A 0.9516 . ?
O14 H55B 0.9429 . ?
O15 H56A 0.9481 . ?
O15 H56B 0.8836 . ?
O16 H57A 0.8516 . ?
O16 H57B 0.9076 . ?
