data_8000013
_publ_section_title
;
 Peculiar Magnetic Transition Behaviour Around 208 K in One-dimensional
 Nickel(III) Chain Complex [1-(4'-Vinylbenzyl)pyridinium][Ni(mnt)2]
 (mnt2-- \\db  Maleonitriledithiolate)
;
_chemical_formula_sum 'C22 H14 N5 Ni S4'
loop_
_publ_author_name
 'Dongbin Dang'
 'Chunlin Ni'
 'Yan Bai'
 'Zhengfang Tian'
 'Zhaoping Ni'
 'Lili Wen'
 'Qingjin Meng'
 'Song Gao'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            680
_cell_measurement_temperature  293(2)
_diffrn_ambient_temperature    293(2)
_cell_length_a       12.168(3)
_cell_length_b       27.046(7)
_cell_length_c       7.354(2)
_cell_angle_alpha    90.00
_cell_angle_beta     103.00(1)
_cell_angle_gamma    90.00
_cell_volume          2358.14
_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'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 1 0.09299(13) 0.18010(7) 0.3501(3) 1 0.0658(6) Uani d . . .
Ni1 1 0.23203(6) 0.22829(3) 0.45645(12) 1 0.0555(3) Uani d . . .
S1 1 0.36786(14) 0.27840(6) 0.5630(3) 1 0.0628(5) Uani d . . .
S2 1 0.11644(13) 0.28745(7) 0.3690(3) 1 0.0649(5) Uani d . . .
S4 1 0.34292(13) 0.16749(7) 0.5546(3) 1 0.0635(5) Uani d . . .
N1 1 0.4317(6) 0.4112(3) 0.6234(11) 1 0.107(2) Uani d . . .
N2 1 0.0918(5) 0.4222(2) 0.3724(10) 1 0.097(2) Uani d . . .
N3 1 0.0044(6) 0.0509(3) 0.3425(11) 1 0.108(2) Uani d . . .
N4 1 0.3390(6) 0.0323(3) 0.6147(11) 1 0.101(2) Uani d . . .
N5 1 0.7250(5) 0.0647(2) 0.6204(9) 1 0.0686(16) Uani d . . .
C1 1 0.3757(6) 0.3774(3) 0.5755(11) 1 0.070(2) Uani d . . .
C2 1 0.3088(5) 0.3347(2) 0.5220(9) 1 0.0561(17) Uani d . . .
C3 1 0.1933(5) 0.3391(2) 0.4367(9) 1 0.0571(17) Uani d . . .
C4 1 0.1386(6) 0.3855(3) 0.4022(10) 1 0.067(2) Uani d . . .
C5 1 0.0687(6) 0.0827(3) 0.3731(11) 1 0.075(2) Uani d . . .
C6 1 0.1457(5) 0.1232(2) 0.4136(9) 1 0.0617(18) Uani d . . .
C7 1 0.2581(5) 0.1174(3) 0.5030(10) 1 0.0637(19) Uani d . . .
C8 1 0.3031(6) 0.0698(3) 0.5640(12) 1 0.076(2) Uani d . . .
C9 1 0.8201(6) 0.0487(3) 0.7326(14) 1 0.090(3) Uani d . . .
H9A 1 0.8879 0.0531 0.6965 1 0.108 Uiso calc R . .
C10 1 0.8212(9) 0.0264(3) 0.8946(16) 1 0.109(3) Uani d . . .
H10A 1 0.8890 0.0150 0.9674 1 0.131 Uiso calc R . .
C11 1 0.7239(10) 0.0202(3) 0.9549(14) 1 0.104(3) Uani d . . .
H11A 1 0.7234 0.0061 1.0701 1 0.125 Uiso calc R . .
C12 1 0.6260(9) 0.0361(4) 0.8346(18) 1 0.119(4) Uani d . . .
H12A 1 0.5570 0.0312 0.8663 1 0.143 Uiso calc R . .
C13 1 0.6289(7) 0.0581(3) 0.6760(15) 1 0.103(3) Uani d . . .
H13A 1 0.5618 0.0693 0.6002 1 0.124 Uiso calc R . .
C14 1 0.7249(6) 0.0897(3) 0.4431(11) 1 0.080(2) Uani d . . .
H14A 1 0.6572 0.0805 0.3521 1 0.096 Uiso calc R . .
H14B 1 0.7892 0.0783 0.3970 1 0.096 Uiso calc R . .
C15 1 0.7298(5) 0.1443(3) 0.4609(9) 1 0.0648(19) Uani d . A .
C16 1 0.8316(5) 0.1699(3) 0.5128(10) 1 0.073(2) Uani d . . .
H16A 1 0.8989 0.1523 0.5412 1 0.088 Uiso calc R . .
C17 1 0.8343(6) 0.2193(3) 0.5224(11) 1 0.073(2) Uani d . A .
H17A 1 0.9040 0.2350 0.5563 1 0.088 Uiso calc R . .
C18 1 0.7373(6) 0.2484(3) 0.4837(10) 1 0.067(2) Uani d . . .
C19 1 0.6363(6) 0.2223(3) 0.4383(11) 1 0.077(2) Uani d . A .
H19A 1 0.5688 0.2398 0.4163 1 0.093 Uiso calc R . .
C20 1 0.6325(6) 0.1729(3) 0.4251(11) 1 0.079(2) Uani d . . .
H20A 1 0.5628 0.1574 0.3909 1 0.095 Uiso calc R A .
C21 1 0.7404(10) 0.3015(4) 0.4928(14) 0.50 0.099(3) Uani d PD A 1
H21B 1 0.6699 0.3152 0.4900 0.50 0.119 Uiso calc PR A 1
C22 1 0.8111(15) 0.3319(7) 0.503(2) 0.50 0.108(6) Uani d PD A 1
H22B 1 0.8851 0.3225 0.5066 0.50 0.130 Uiso calc PR A 1
H22A 1 0.7929 0.3652 0.5071 0.50 0.163 Uiso calc PR A 1
C21' 1 0.7404(10) 0.3015(4) 0.4928(14) 0.50 0.099(3) Uani d PD A 2
H21A 1 0.8126 0.3135 0.5421 0.50 0.119 Uiso calc PR A 2
C22' 1 0.6741(16) 0.3335(7) 0.453(3) 0.50 0.114(7) Uani d PD A 2
H22C 1 0.5988 0.3261 0.4023 0.50 0.136 Uiso calc PR A 2
H22D 1 0.6969 0.3663 0.4724 0.50 0.171 Uiso calc PR A 2
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
S3 0.0322(9) 0.0802(13) 0.0818(14) -0.0030(10) 0.0063(9) -0.0025(9)
Ni1 0.0303(5) 0.0733(6) 0.0623(6) -0.0036(5) 0.0092(4) 0.0002(4)
S1 0.0323(9) 0.0748(12) 0.0774(13) -0.0029(10) 0.0040(8) 0.0017(8)
S2 0.0329(9) 0.0820(12) 0.0756(13) -0.0008(10) 0.0035(9) 0.0024(9)
S4 0.0341(9) 0.0743(12) 0.0803(14) -0.0034(10) 0.0091(9) 0.0010(9)
N1 0.071(5) 0.075(5) 0.164(7) -0.005(5) 0.002(5) -0.003(4)
N2 0.061(4) 0.082(5) 0.134(6) 0.010(4) -0.005(4) 0.012(4)
N3 0.077(5) 0.088(5) 0.153(7) -0.013(5) 0.009(5) -0.021(4)
N4 0.064(5) 0.079(5) 0.155(7) -0.001(5) 0.015(5) 0.004(4)
N5 0.041(3) 0.071(4) 0.094(5) 0.000(4) 0.016(3) -0.004(3)
C1 0.046(4) 0.058(5) 0.102(6) 0.000(4) 0.006(4) 0.006(4)
C2 0.042(4) 0.065(4) 0.061(4) 0.002(4) 0.012(3) 0.004(4)
C3 0.044(4) 0.069(5) 0.055(4) 0.005(4) 0.004(3) 0.006(4)
C4 0.041(4) 0.076(5) 0.080(5) 0.002(4) 0.007(4) -0.001(4)
C5 0.055(5) 0.074(6) 0.093(6) 0.001(5) 0.011(4) 0.009(4)
C6 0.042(4) 0.072(5) 0.072(5) -0.018(4) 0.014(3) -0.013(4)
C7 0.049(4) 0.064(5) 0.080(5) -0.006(4) 0.018(4) 0.004(4)
C8 0.046(4) 0.071(6) 0.112(7) -0.013(5) 0.017(4) -0.006(4)
C9 0.048(5) 0.084(6) 0.131(8) 0.006(6) 0.008(5) 0.004(4)
C10 0.084(7) 0.099(7) 0.126(9) 0.030(6) -0.019(6) 0.004(6)
C11 0.125(9) 0.074(6) 0.113(8) 0.011(5) 0.029(8) -0.003(6)
C12 0.080(7) 0.125(8) 0.166(11) 0.039(8) 0.054(8) -0.001(6)
C13 0.047(5) 0.123(7) 0.143(9) 0.034(7) 0.028(5) 0.006(5)
C14 0.057(5) 0.096(6) 0.089(6) -0.007(5) 0.019(4) -0.005(4)
C15 0.045(4) 0.078(5) 0.071(5) 0.000(4) 0.012(4) -0.003(4)
C16 0.033(4) 0.087(6) 0.095(6) 0.010(5) 0.006(4) 0.007(4)
C17 0.037(4) 0.090(6) 0.090(6) 0.018(5) 0.006(4) -0.002(4)
C18 0.055(5) 0.081(5) 0.064(5) 0.005(4) 0.008(4) -0.002(4)
C19 0.042(4) 0.100(7) 0.087(6) -0.010(5) 0.009(4) 0.006(4)
C20 0.030(4) 0.098(6) 0.109(7) -0.015(5) 0.012(4) -0.008(4)
C21 0.096(8) 0.098(9) 0.099(8) 0.001(6) 0.014(7) -0.001(6)
C22 0.093(15) 0.140(18) 0.094(14) 0.006(13) 0.025(12) 0.019(15)
C21' 0.096(8) 0.098(9) 0.099(8) 0.001(6) 0.014(7) -0.001(6)
C22' 0.106(16) 0.105(15) 0.124(17) 0.020(13) 0.012(13) 0.016(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S3 C6 1.692(7)
S3 Ni1 2.1396(18)
Ni1 S2 2.1319(19)
Ni1 S1 2.1446(18)
Ni1 S4 2.1465(19)
S1 C2 1.681(6)
S2 C3 1.692(7)
S4 C7 1.694(7)
N1 C1 1.147(8)
N2 C4 1.141(8)
N3 C5 1.150(8)
N4 C8 1.136(8)
N5 C9 1.334(9)
N5 C13 1.335(9)
N5 C14 1.468(8)
C1 C2 1.417(9)
C2 C3 1.409(8)
C3 C4 1.416(9)
C5 C6 1.430(10)
C6 C7 1.387(9)
C7 C8 1.429(10)
C9 C10 1.332(11)
C9 H9A 0.9300
C10 C11 1.365(12)
C10 H10A 0.9300
C11 C12 1.382(12)
C11 H11A 0.9300
C12 C13 1.316(11)
C12 H12A 0.9300
C13 H13A 0.9300
C14 C15 1.485(10)
C14 H14A 0.9700
C14 H14B 0.9700
C15 C20 1.389(9)
C15 C16 1.395(9)
C16 C17 1.339(8)
C16 H16A 0.9300
C17 C18 1.393(10)
C17 H17A 0.9300
C18 C19 1.392(9)
C18 C21 1.439(13)
C19 C20 1.338(9)
C19 H19A 0.9300
C20 H20A 0.9300
C21 C22 1.178(14)
C21 H21B 0.9300
C22 H22B 0.9300
C22 H22A 0.9300
C22' H22C 0.9300
C22' H22D 0.9300