data_7051268
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
Syntheses and Structures of a Range of Metal Complexes with the
Ligand cis,cis-1,3,5-(E,E)-tri(phenylpropenylideneamino)cyclohexane
;
loop_
_publ_author_name
 'Greener, Bryan'
 'Foxon, Simon P'
 'Walton, Paul H'
_chemical_name_common  '[Ni(Ph-protach)(Cl)]BPh4, (2)'
_chemical_melting_point  '495-495.5 K'
_chemical_formula_moiety
'C33 H33 Cl N3 Ni 1+, C24 H20 B 1-'
_chemical_formula_sum  'C57 H53 B Cl N3 Ni'
_chemical_formula_weight  884.99
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  15.579(3)
_cell_length_b  16.549(3)
_cell_length_c  19.916(2)
_cell_angle_alpha  90.00
_cell_angle_beta  109.335(10)
_cell_angle_gamma  90.00
_cell_volume  4845.1(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.213
_diffrn_ambient_temperature  293(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.32612(5) 0.45147(4) 0.70689(4) 0.0557(2) Uani 1 1 d . . .
Cl1 Cl 0.28603(11) 0.56165(9) 0.64261(8) 0.0752(5) Uani 1 1 d . . .
N1 N 0.3109(3) 0.4389(3) 0.8016(2) 0.0573(11) Uani 1 1 d . . .
N2 N 0.4531(3) 0.4093(3) 0.7350(2) 0.0640(12) Uani 1 1 d . . .
N3 N 0.2756(3) 0.3423(2) 0.6751(2) 0.0569(11) Uani 1 1 d . . .
C1 C 0.3459(4) 0.3617(3) 0.8382(3) 0.0632(15) Uani 1 1 d . . .
H1 H 0.3373 0.3617 0.8847 0.076 Uiso 1 1 calc R . .
C2 C 0.4478(4) 0.3569(3) 0.8497(3) 0.0705(16) Uani 1 1 d . . .
H2A H 0.4758 0.4078 0.8695 0.085 Uiso 1 1 calc R . .
H2B H 0.4744 0.3150 0.8844 0.085 Uiso 1 1 calc R . .
C3 C 0.4707(4) 0.3392(3) 0.7826(3) 0.0669(15) Uani 1 1 d . . .
H3 H 0.5356 0.3258 0.7964 0.080 Uiso 1 1 calc R . .
C4 C 0.4161(4) 0.2676(3) 0.7424(3) 0.0709(16) Uani 1 1 d . . .
H4A H 0.4278 0.2614 0.6978 0.085 Uiso 1 1 calc R . .
H4B H 0.4372 0.2189 0.7701 0.085 Uiso 1 1 calc R . .
C5 C 0.3140(4) 0.2751(3) 0.7266(3) 0.0651(15) Uani 1 1 d . . .
H5 H 0.2850 0.2244 0.7056 0.078 Uiso 1 1 calc R . .
C6 C 0.2927(4) 0.2906(3) 0.7945(3) 0.0703(16) Uani 1 1 d . . .
H6A H 0.3065 0.2422 0.8236 0.084 Uiso 1 1 calc R . .
H6B H 0.2281 0.3012 0.7824 0.084 Uiso 1 1 calc R . .
C7 C 0.2751(4) 0.4902(4) 0.8338(3) 0.0595(14) Uani 1 1 d . . .
H7 H 0.2656 0.4729 0.8752 0.071 Uiso 1 1 calc R . .
C8 C 0.2492(3) 0.5699(3) 0.8114(3) 0.0572(14) Uani 1 1 d . . .
H8 H 0.2458 0.5858 0.7658 0.069 Uiso 1 1 calc R . .
C9 C 0.2295(3) 0.6233(3) 0.8547(3) 0.0608(14) Uani 1 1 d . . .
H9 H 0.2247 0.6031 0.8969 0.073 Uiso 1 1 calc R . .
C10 C 0.2149(4) 0.7100(4) 0.8425(3) 0.0635(15) Uani 1 1 d . . .
C11 C 0.2080(5) 0.7573(4) 0.8978(3) 0.0825(19) Uani 1 1 d . . .
H11 H 0.2106 0.7332 0.9407 0.099 Uiso 1 1 calc R . .
C12 C 0.1975(6) 0.8392(6) 0.8899(5) 0.126(3) Uani 1 1 d . . .
H12 H 0.1942 0.8702 0.9279 0.152 Uiso 1 1 calc R . .
C13 C 0.1917(6) 0.8768(5) 0.8269(6) 0.118(3) Uani 1 1 d . . .
H13 H 0.1849 0.9325 0.8220 0.142 Uiso 1 1 calc R . .
C14 C 0.1962(6) 0.8290(5) 0.7707(4) 0.106(2) Uani 1 1 d . . .
H14 H 0.1904 0.8527 0.7271 0.127 Uiso 1 1 calc R . .
C15 C 0.2092(5) 0.7481(4) 0.7791(3) 0.0839(19) Uani 1 1 d . . .
H15 H 0.2144 0.7174 0.7415 0.101 Uiso 1 1 calc R . .
C16 C 0.5154(4) 0.4327(4) 0.7084(4) 0.0791(18) Uani 1 1 d . . .
H16 H 0.5709 0.4059 0.7242 0.095 Uiso 1 1 calc R . .
C17 C 0.5061(4) 0.4947(4) 0.6581(4) 0.0816(18) Uani 1 1 d . . .
H17 H 0.4528 0.5249 0.6442 0.098 Uiso 1 1 calc R . .
C18 C 0.5698(5) 0.5122(5) 0.6295(4) 0.087(2) Uani 1 1 d . . .
H18 H 0.6225 0.4811 0.6437 0.105 Uiso 1 1 calc R . .
C19 C 0.5637(5) 0.5769(4) 0.5772(4) 0.0819(19) Uani 1 1 d . . .
C20 C 0.6397(6) 0.5928(6) 0.5568(5) 0.117(3) Uani 1 1 d . . .
H20 H 0.6924 0.5625 0.5761 0.140 Uiso 1 1 calc R . .
C21 C 0.6372(8) 0.6530(6) 0.5085(6) 0.137(4) Uani 1 1 d . . .
H21 H 0.6885 0.6634 0.4958 0.165 Uiso 1 1 calc R . .
C22 C 0.5610(9) 0.6968(6) 0.4793(6) 0.136(3) Uani 1 1 d . . .
H22 H 0.5587 0.7361 0.4454 0.163 Uiso 1 1 calc R . .
C23 C 0.4879(7) 0.6830(5) 0.5001(5) 0.117(3) Uani 1 1 d . . .
H23 H 0.4367 0.7155 0.4821 0.140 Uiso 1 1 calc R . .
C24 C 0.4873(6) 0.6228(5) 0.5465(4) 0.099(2) Uani 1 1 d . . .
H24 H 0.4347 0.6127 0.5575 0.119 Uiso 1 1 calc R . .
C25 C 0.2151(4) 0.3238(3) 0.6162(3) 0.0636(15) Uani 1 1 d . . .
H25 H 0.1989 0.2697 0.6080 0.076 Uiso 1 1 calc R . .
C26 C 0.1707(4) 0.3804(4) 0.5621(3) 0.0665(15) Uani 1 1 d . . .
H26 H 0.1836 0.4351 0.5703 0.080 Uiso 1 1 calc R . .
C27 C 0.1108(4) 0.3570(4) 0.4996(3) 0.0697(16) Uani 1 1 d . . .
H27 H 0.1002 0.3019 0.4925 0.084 Uiso 1 1 calc R . .
C28 C 0.0608(4) 0.4109(4) 0.4419(3) 0.0703(16) Uani 1 1 d . . .
C29 C 0.0075(4) 0.3744(5) 0.3783(3) 0.085(2) Uani 1 1 d . . .
H29 H 0.0035 0.3184 0.3743 0.102 Uiso 1 1 calc R . .
C30 C -0.0395(5) 0.4238(7) 0.3213(4) 0.105(3) Uani 1 1 d . . .
H30 H -0.0721 0.4002 0.2780 0.127 Uiso 1 1 calc R . .
C31 C -0.0390(5) 0.5037(8) 0.3274(5) 0.114(3) Uani 1 1 d . . .
H31 H -0.0740 0.5344 0.2890 0.137 Uiso 1 1 calc R . .
C32 C 0.0132(5) 0.5434(5) 0.3905(5) 0.109(3) Uani 1 1 d . . .
H32 H 0.0145 0.5994 0.3945 0.131 Uiso 1 1 calc R . .
C33 C 0.0628(5) 0.4935(5) 0.4464(4) 0.0864(19) Uani 1 1 d . . .
H33 H 0.0989 0.5175 0.4885 0.104 Uiso 1 1 calc R . .
C34 C 0.2149(4) -0.0660(3) 0.5730(3) 0.0545(13) Uani 1 1 d . . .
C35 C 0.2847(4) -0.1215(4) 0.5841(3) 0.0715(17) Uani 1 1 d . . .
H35 H 0.3426 -0.1030 0.5885 0.086 Uiso 1 1 calc R . .
C36 C 0.2709(5) -0.2052(4) 0.5890(3) 0.0822(19) Uani 1 1 d . . .
H36 H 0.3196 -0.2406 0.5965 0.099 Uiso 1 1 calc R . .
C37 C 0.1872(5) -0.2348(4) 0.5827(3) 0.0796(18) Uani 1 1 d . . .
H37 H 0.1783 -0.2900 0.5860 0.095 Uiso 1 1 calc R . .
C38 C 0.1165(5) -0.1823(4) 0.5715(3) 0.0763(17) Uani 1 1 d . . .
H38 H 0.0588 -0.2018 0.5664 0.092 Uiso 1 1 calc R . .
C39 C 0.1303(4) -0.0983(3) 0.5676(3) 0.0688(16) Uani 1 1 d . . .
H39 H 0.0814 -0.0635 0.5613 0.083 Uiso 1 1 calc R . .
C40 C 0.3346(4) 0.0571(4) 0.5901(3) 0.0654(15) Uani 1 1 d . . .
C41 C 0.3796(4) 0.0514(6) 0.5402(4) 0.114(3) Uani 1 1 d . . .
H41 H 0.3486 0.0302 0.4954 0.136 Uiso 1 1 calc R . .
C42 C 0.4703(6) 0.0767(7) 0.5556(6) 0.153(5) Uani 1 1 d . . .
H42 H 0.4967 0.0757 0.5200 0.184 Uiso 1 1 calc R . .
C43 C 0.5196(5) 0.1024(5) 0.6214(7) 0.128(4) Uani 1 1 d . . .
H43 H 0.5793 0.1198 0.6313 0.153 Uiso 1 1 calc R . .
C44 C 0.4798(5) 0.1024(4) 0.6737(6) 0.114(3) Uani 1 1 d . . .
H44 H 0.5142 0.1157 0.7202 0.137 Uiso 1 1 calc R . .
C45 C 0.3892(4) 0.0828(4) 0.6573(4) 0.0810(19) Uani 1 1 d . . .
H45 H 0.3632 0.0868 0.6930 0.097 Uiso 1 1 calc R . .
C46 C 0.1746(4) 0.0764(3) 0.6187(3) 0.0541(13) Uani 1 1 d . . .
C47 C 0.1985(5) 0.0593(4) 0.6915(3) 0.0817(19) Uani 1 1 d . . .
H47 H 0.2444 0.0217 0.7110 0.098 Uiso 1 1 calc R . .
C48 C 0.1575(7) 0.0952(5) 0.7357(4) 0.097(2) Uani 1 1 d . . .
H48 H 0.1764 0.0821 0.7839 0.117 Uiso 1 1 calc R . .
C49 C 0.0897(6) 0.1493(5) 0.7087(5) 0.104(3) Uani 1 1 d . . .
H49 H 0.0630 0.1748 0.7384 0.124 Uiso 1 1 calc R . .
C50 C 0.0605(5) 0.1664(4) 0.6372(4) 0.084(2) Uani 1 1 d . . .
H50 H 0.0127 0.2023 0.6180 0.101 Uiso 1 1 calc R . .
C51 C 0.1029(4) 0.1296(4) 0.5937(3) 0.0660(15) Uani 1 1 d . . .
H51 H 0.0819 0.1415 0.5453 0.079 Uiso 1 1 calc R . .
C52 C 0.1742(3) 0.0649(3) 0.4845(3) 0.0499(12) Uani 1 1 d . . .
C53 C 0.1925(4) 0.1430(3) 0.4645(3) 0.0602(14) Uani 1 1 d . . .
H53 H 0.2375 0.1734 0.4970 0.072 Uiso 1 1 calc R . .
C54 C 0.1467(4) 0.1766(4) 0.3987(3) 0.0678(16) Uani 1 1 d . . .
H54 H 0.1599 0.2288 0.3880 0.081 Uiso 1 1 calc R . .
C55 C 0.0807(4) 0.1312(4) 0.3489(3) 0.0761(18) Uani 1 1 d . . .
H55 H 0.0499 0.1525 0.3042 0.091 Uiso 1 1 calc R . .
C56 C 0.0615(4) 0.0554(4) 0.3659(3) 0.0662(15) Uani 1 1 d . . .
H56 H 0.0168 0.0252 0.3329 0.079 Uiso 1 1 calc R . .
C57 C 0.1079(3) 0.0229(3) 0.4319(3) 0.0563(14) Uani 1 1 d . . .
H57 H 0.0941 -0.0296 0.4415 0.068 Uiso 1 1 calc R . .
B1 B 0.2257(4) 0.0329(4) 0.5668(3) 0.0526(15) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0642(5) 0.0481(4) 0.0545(4) 0.0031(3) 0.0192(3) -0.0027(3)
Cl1 0.0888(11) 0.0623(9) 0.0768(10) 0.0199(7) 0.0305(8) 0.0107(8)
N1 0.063(3) 0.060(3) 0.046(2) 0.000(2) 0.013(2) -0.004(2)
N2 0.058(3) 0.063(3) 0.067(3) 0.001(2) 0.016(2) -0.001(2)
N3 0.068(3) 0.048(3) 0.055(3) -0.006(2) 0.021(2) -0.009(2)
C1 0.089(4) 0.049(3) 0.050(3) 0.007(3) 0.021(3) 0.002(3)
C2 0.080(4) 0.059(3) 0.058(4) 0.010(3) 0.004(3) 0.012(3)
C3 0.067(4) 0.064(4) 0.063(4) 0.008(3) 0.013(3) 0.008(3)
C4 0.091(5) 0.056(3) 0.066(4) 0.000(3) 0.027(3) 0.011(3)
C5 0.088(4) 0.041(3) 0.063(4) -0.002(3) 0.021(3) -0.011(3)
C6 0.094(4) 0.059(4) 0.058(4) 0.005(3) 0.025(3) -0.010(3)
C7 0.060(3) 0.071(4) 0.046(3) 0.000(3) 0.017(3) -0.008(3)
C8 0.051(3) 0.067(4) 0.050(3) 0.003(3) 0.013(3) -0.002(3)
C9 0.057(3) 0.067(4) 0.059(3) -0.002(3) 0.021(3) 0.003(3)
C10 0.057(3) 0.074(4) 0.057(4) -0.004(3) 0.015(3) 0.007(3)
C11 0.103(5) 0.079(5) 0.072(4) -0.006(4) 0.039(4) 0.019(4)
C12 0.153(8) 0.117(7) 0.106(7) -0.034(6) 0.037(6) 0.043(6)
C13 0.139(8) 0.074(5) 0.138(8) -0.001(6) 0.041(7) 0.018(5)
C14 0.141(7) 0.079(5) 0.095(6) 0.023(4) 0.037(5) 0.011(5)
C15 0.117(6) 0.064(4) 0.074(4) 0.001(3) 0.035(4) -0.002(4)
C16 0.061(4) 0.089(5) 0.087(5) -0.004(4) 0.025(4) 0.002(3)
C17 0.077(4) 0.074(4) 0.102(5) 0.007(4) 0.040(4) -0.003(4)
C18 0.070(4) 0.105(5) 0.093(5) 0.000(4) 0.036(4) -0.005(4)
C19 0.090(5) 0.090(5) 0.081(5) -0.011(4) 0.048(4) -0.018(4)
C20 0.101(6) 0.149(8) 0.119(7) 0.020(6) 0.061(5) -0.005(5)
C21 0.159(10) 0.131(8) 0.166(10) 0.032(7) 0.113(9) -0.005(7)
C22 0.185(11) 0.120(8) 0.131(8) 0.012(6) 0.093(9) -0.018(8)
C23 0.140(8) 0.109(7) 0.117(7) 0.024(5) 0.065(6) 0.006(6)
C24 0.099(6) 0.096(6) 0.115(6) 0.009(5) 0.050(5) 0.001(5)
C25 0.071(4) 0.061(4) 0.061(4) -0.013(3) 0.026(3) -0.017(3)
C26 0.065(4) 0.076(4) 0.056(4) -0.005(3) 0.017(3) -0.008(3)
C27 0.064(4) 0.074(4) 0.068(4) -0.002(3) 0.018(3) -0.006(3)
C28 0.054(4) 0.095(5) 0.062(4) -0.007(4) 0.019(3) -0.006(3)
C29 0.057(4) 0.123(6) 0.066(4) -0.007(4) 0.009(3) 0.007(4)
C30 0.074(5) 0.165(9) 0.065(5) 0.000(5) 0.005(4) 0.016(6)
C31 0.068(5) 0.188(10) 0.088(6) 0.060(7) 0.027(5) 0.035(6)
C32 0.078(5) 0.130(7) 0.121(7) 0.035(6) 0.035(5) 0.013(5)
C33 0.079(5) 0.104(6) 0.072(5) 0.011(4) 0.019(4) -0.006(4)
C34 0.056(3) 0.057(3) 0.048(3) 0.004(2) 0.013(3) 0.002(3)
C35 0.055(4) 0.077(4) 0.073(4) -0.001(3) 0.008(3) 0.007(3)
C36 0.087(5) 0.070(4) 0.076(4) 0.002(3) 0.008(4) 0.027(4)
C37 0.102(6) 0.060(4) 0.068(4) 0.014(3) 0.016(4) -0.002(4)
C38 0.084(4) 0.061(4) 0.085(5) 0.016(3) 0.029(4) -0.006(4)
C39 0.064(4) 0.060(4) 0.089(4) 0.011(3) 0.033(3) 0.000(3)
C40 0.054(3) 0.073(4) 0.065(4) 0.019(3) 0.015(3) 0.006(3)
C41 0.053(4) 0.192(9) 0.092(5) 0.045(5) 0.019(4) 0.004(5)
C42 0.053(5) 0.230(12) 0.178(10) 0.118(9) 0.039(6) 0.025(6)
C43 0.042(5) 0.085(6) 0.235(13) 0.036(7) 0.018(7) 0.015(4)
C44 0.049(5) 0.077(5) 0.176(9) -0.043(5) -0.017(5) 0.017(4)
C45 0.055(4) 0.077(4) 0.097(5) -0.020(4) 0.007(4) 0.010(3)
C46 0.059(3) 0.046(3) 0.059(3) -0.003(2) 0.022(3) -0.014(3)
C47 0.115(5) 0.071(4) 0.060(4) 0.001(3) 0.031(4) -0.017(4)
C48 0.156(8) 0.088(5) 0.061(4) -0.010(4) 0.054(5) -0.032(5)
C49 0.141(8) 0.086(6) 0.118(7) -0.026(5) 0.089(6) -0.034(5)
C50 0.085(5) 0.080(5) 0.104(6) -0.018(4) 0.053(4) -0.015(4)
C51 0.059(4) 0.075(4) 0.071(4) -0.010(3) 0.032(3) -0.007(3)
C52 0.047(3) 0.056(3) 0.050(3) 0.001(2) 0.020(2) 0.003(2)
C53 0.064(4) 0.057(3) 0.061(4) 0.000(3) 0.022(3) 0.001(3)
C54 0.082(4) 0.061(4) 0.069(4) 0.016(3) 0.038(4) 0.016(3)
C55 0.072(4) 0.107(5) 0.050(4) 0.017(4) 0.022(3) 0.026(4)
C56 0.060(4) 0.078(4) 0.055(3) -0.001(3) 0.011(3) 0.004(3)
C57 0.051(3) 0.062(3) 0.059(3) -0.004(3) 0.022(3) -0.001(3)
B1 0.050(4) 0.057(4) 0.046(3) 0.002(3) 0.010(3) -0.007(3)
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 N3 1.989(4) . ?
Ni1 N1 1.989(4) . ?
Ni1 N2 1.995(5) . ?
Ni1 Cl1 2.1964(16) . ?
N1 C7 1.296(7) . ?
N1 C1 1.483(6) . ?
N2 C16 1.309(7) . ?
N2 C3 1.465(7) . ?
N3 C25 1.276(6) . ?
N3 C5 1.496(7) . ?
C1 C2 1.529(8) . ?
C1 C6 1.533(7) . ?
C2 C3 1.521(8) . ?
C3 C4 1.524(8) . ?
C4 C5 1.521(8) . ?
C5 C6 1.517(8) . ?
C7 C8 1.409(7) . ?
C8 C9 1.339(7) . ?
C9 C10 1.460(8) . ?
C10 C11 1.385(8) . ?
C10 C15 1.387(8) . ?
C11 C12 1.369(11) . ?
C12 C13 1.377(11) . ?
C13 C14 1.391(11) . ?
C14 C15 1.357(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.329(8) . ?
C18 C19 1.476(9) . ?
C19 C24 1.373(10) . ?
C19 C20 1.398(9) . ?
C20 C21 1.377(11) . ?
C21 C22 1.347(13) . ?
C22 C23 1.353(12) . ?
C23 C24 1.361(10) . ?
C25 C26 1.421(8) . ?
C26 C27 1.342(8) . ?
C27 C28 1.460(8) . ?
C28 C33 1.369(9) . ?
C28 C29 1.401(8) . ?
C29 C30 1.394(10) . ?
C30 C31 1.328(12) . ?
C31 C32 1.412(12) . ?
C32 C33 1.395(10) . ?
C34 C35 1.384(7) . ?
C34 C39 1.393(7) . ?
C34 B1 1.654(8) . ?
C35 C36 1.410(8) . ?
C36 C37 1.360(9) . ?
C37 C38 1.362(8) . ?
C38 C39 1.411(8) . ?
C40 C45 1.394(8) . ?
C40 C41 1.396(9) . ?
C40 B1 1.654(8) . ?
C41 C42 1.408(11) . ?
C42 C43 1.350(14) . ?
C43 C44 1.378(13) . ?
C44 C45 1.378(10) . ?
C46 C51 1.379(7) . ?
C46 C47 1.400(8) . ?
C46 B1 1.663(8) . ?
C47 C48 1.383(10) . ?
C48 C49 1.353(11) . ?
C49 C50 1.374(10) . ?
C50 C51 1.392(8) . ?
C52 C57 1.390(7) . ?
C52 C53 1.409(7) . ?
C52 B1 1.655(8) . ?
C53 C54 1.383(7) . ?
C54 C55 1.390(8) . ?
C55 C56 1.357(8) . ?
C56 C57 1.382(7) . ?