Literature DB >> 21588168

(Methanol-κO)bis-{2-meth-oxy-6-[(4-methyl-phen-yl)iminiometh-yl]phenolato-κO,O'}tris-(nitrato-κO,O')cerium(III).

Jia-Lu Liu1, Jian-Feng Liu, Guo-Liang Zhao.   

Abstract

The asymmetric unit of title compound, [Ce(NO(3))(3)(C(15)H(15)NO(2))(2)(CH(3)OH)], consists of two Schiff base 2-meth-oxy-6-[(4-methyl-phen-yl)iminiometh-yl]phenolate (HL) ligands, three nitrate anions and a methanol ligand. The Ce(III) ion is 11-coordinated: three nitrate radical anions coordinate to the Ce(III) ion through O atoms, two HL ligands chelate the Ce(III) ion through the O atoms of the phenolate and meth-oxy groups, and one methanol mol-ecule coordinates to Ce(III) ion through its O atom. The O atom of one nitrate anion is disordered over two sites of equal occupancy. The protonated imine N atoms are involved in intra-molecular hydrogen bonds with the phenoxide groups. C-H⋯O inter-actions are also observed.

Entities:  

Year:  2010        PMID： 21588168      PMCID： PMC3007323          DOI： 10.1107/S1600536810026139

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For related structures, see: Li et al. (2008 ▶); Liu et al. (2009 ▶); Xian et al. (2008 ▶); Zhao et al. (2007 ▶).

Experimental

Crystal data

[Ce(NO3)3(C15H15NO2)2(CH4O)] M = 840.75 Triclinic, a = 7.8540 (2) Å b = 14.6241 (4) Å c = 16.6170 (4) Å α = 73.0650 (1)° β = 85.4910 (1)° γ = 79.3750 (1)° V = 1793.89 (8) Å3 Z = 2 Mo Kα radiation μ = 1.34 mm−1 T = 296 K 0.46 × 0.18 × 0.17 mm

Data collection

Bruker APEXII area-detector diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.745, T max = 0.799 22987 measured reflections 6333 independent reflections 5623 reflections with I > 2σ(I) R int = 0.051

Refinement

R[F 2 > 2σ(F 2)] = 0.035 wR(F 2) = 0.101 S = 1.07 6285 reflections 473 parameters H atoms treated by a mixture of independent and constrained refinement Δρmax = 1.06 e Å−3 Δρmin = −0.73 e Å−3 Data collection: APEX2 (Bruker, 2006 ▶); cell refinement: SAINT (Bruker, 2006 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810026139/pv2292sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536810026139/pv2292Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Ce(NO3)3(C15H15NO2)2(CH4O)]Z = 2
Mr = 840.75F(000) = 850
Triclinic, P1Dx = 1.556 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.8540 (2) ÅCell parameters from 9995 reflections
b = 14.6241 (4) Åθ = 1.5–25.0°
c = 16.6170 (4) ŵ = 1.34 mm−1
α = 73.0650 (1)°T = 296 K
β = 85.4910 (1)°Block, red
γ = 79.3750 (1)°0.46 × 0.18 × 0.17 mm
V = 1793.89 (8) Å3
Bruker APEXII area-detector diffractometer6333 independent reflections
Radiation source: fine-focus sealed tube5623 reflections with I > 2σ(I)
graphiteRint = 0.051
ω scansθmax = 25.0°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −9→9
Tmin = 0.745, Tmax = 0.799k = −16→17
22987 measured reflectionsl = −19→19
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.101H atoms treated by a mixture of independent and constrained refinement
S = 1.07w = 1/[σ2(Fo2) + (0.0645P)2 + 0.3185P] where P = (Fo2 + 2Fc2)/3
6285 reflections(Δ/σ)max = 0.001
473 parametersΔρmax = 1.06 e Å−3
0 restraintsΔρmin = −0.73 e Å−3
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.
xyzUiso*/UeqOcc. (<1)
Ce−0.00955 (2)0.326368 (13)0.305560 (12)0.04189 (10)
C10.2417 (5)0.0393 (3)0.5041 (2)0.0518 (9)
C20.1777 (4)0.1399 (3)0.4680 (2)0.0430 (8)
C30.1519 (5)0.2001 (3)0.5227 (3)0.0496 (9)
C40.1912 (7)0.1635 (4)0.6053 (3)0.0677 (13)
H4A0.17300.20450.63990.081*
C50.2583 (8)0.0656 (4)0.6393 (3)0.0790 (15)
H5A0.28500.04220.69600.095*
C60.2848 (8)0.0045 (4)0.5904 (3)0.0767 (15)
H6A0.3314−0.06050.61340.092*
C70.2606 (6)−0.0264 (3)0.4566 (3)0.0584 (11)
H7A0.3139−0.08960.48200.070*
C80.0566 (13)0.3582 (4)0.5352 (5)0.157 (4)
H8A0.10190.32510.59000.235*
H8B−0.06570.38010.54020.235*
H8C0.11330.41300.51000.235*
C90.2341 (5)−0.0742 (3)0.3300 (2)0.0490 (9)
C100.1478 (6)−0.0465 (3)0.2556 (3)0.0660 (12)
H10A0.07420.01290.23960.079*
C110.1715 (7)−0.1076 (4)0.2050 (3)0.0713 (13)
H11A0.1135−0.08870.15450.086*
C120.2790 (6)−0.1961 (3)0.2273 (3)0.0658 (12)
C130.3599 (6)−0.2229 (3)0.3029 (3)0.0736 (14)
H13A0.4298−0.28340.31980.088*
C140.3409 (6)−0.1629 (3)0.3545 (3)0.0656 (12)
H14A0.3991−0.18200.40490.079*
C150.3088 (8)−0.2618 (4)0.1697 (4)0.0961 (19)
H15A0.3878−0.31980.19520.144*
H15B0.3569−0.22860.11660.144*
H15C0.2005−0.27840.16080.144*
C160.1935 (5)0.5007 (3)0.0389 (2)0.0442 (8)
C170.1748 (5)0.4272 (3)0.1145 (2)0.0444 (8)
C180.2789 (5)0.3341 (3)0.1226 (3)0.0515 (9)
C190.3874 (5)0.3167 (3)0.0591 (3)0.0584 (11)
H19A0.45460.25570.06580.070*
C200.3990 (6)0.3895 (4)−0.0160 (3)0.0622 (12)
H20A0.47230.3761−0.05940.075*
C210.3052 (6)0.4793 (4)−0.0266 (3)0.0573 (10)
H21A0.31410.5271−0.07710.069*
C220.1060 (5)0.5958 (3)0.0278 (2)0.0486 (9)
H22A0.12600.6417−0.02250.058*
C230.3870 (7)0.1844 (4)0.2236 (4)0.102 (2)
H23A0.46220.18070.17580.152*
H23B0.33390.12740.24230.152*
H23C0.45310.18850.26820.152*
C24−0.0870 (5)0.7203 (3)0.0786 (2)0.0497 (9)
C25−0.1857 (7)0.7372 (3)0.1446 (3)0.0755 (14)
H25A−0.19970.68570.19170.091*
C26−0.2661 (7)0.8298 (4)0.1431 (4)0.0835 (16)
H26A−0.33410.83940.18930.100*
C27−0.2489 (7)0.9068 (4)0.0766 (4)0.0710 (14)
C28−0.1476 (10)0.8887 (4)0.0102 (4)0.101 (2)
H28A−0.13290.9405−0.03650.122*
C29−0.0668 (8)0.7971 (4)0.0099 (3)0.0880 (17)
H29A0.00090.7874−0.03630.106*
C30−0.3378 (9)1.0081 (4)0.0774 (4)0.102 (2)
H30A−0.31241.05390.02530.154*
H30B−0.29621.02450.12330.154*
H30C−0.46071.00980.08410.154*
C310.3062 (10)0.4819 (5)0.2976 (6)0.135 (3)
H31A0.41490.48030.32110.202*
H31B0.22040.53080.31210.202*
H31C0.31940.49670.23740.202*
N10.2109 (4)−0.0076 (2)0.38071 (19)0.0497 (8)
H1A0.15870.05040.35800.060*
N2−0.0023 (4)0.6249 (2)0.08322 (19)0.0477 (7)
H2A−0.02440.58050.12770.057*
N3−0.2286 (6)0.5186 (3)0.3175 (3)0.0749 (11)
N4−0.1340 (4)0.2119 (3)0.2005 (2)0.0527 (8)
N5−0.3505 (4)0.2705 (3)0.3938 (2)0.0584 (9)
O10.1453 (3)0.17537 (18)0.38872 (16)0.0500 (6)
O20.0872 (4)0.2928 (2)0.4830 (2)0.0655 (8)
O30.0685 (3)0.44247 (19)0.17475 (16)0.0530 (7)
O40.2566 (4)0.2677 (2)0.2006 (2)0.0649 (8)
O50.2525 (5)0.3889 (3)0.3306 (3)0.0876 (12)
O6−0.106 (2)0.4788 (12)0.3527 (12)0.106 (5)0.50
O6'−0.167 (2)0.4474 (11)0.3858 (10)0.089 (4)0.50
O7−0.2290 (6)0.4991 (3)0.2523 (3)0.1052 (14)
O8−0.3191 (6)0.5908 (3)0.3299 (3)0.1177 (16)
O9−0.0716 (4)0.1719 (2)0.27132 (18)0.0626 (8)
O10−0.1404 (4)0.3005 (2)0.17246 (17)0.0638 (8)
O11−0.1851 (5)0.1639 (3)0.1598 (2)0.0792 (10)
O12−0.2125 (4)0.2409 (3)0.4287 (2)0.0825 (11)
O13−0.3464 (4)0.3214 (3)0.3193 (2)0.0868 (11)
O14−0.4881 (4)0.2489 (3)0.4293 (2)0.0920 (12)
H50.250 (13)0.368 (8)0.384 (6)0.22 (5)*
U11U22U33U12U13U23
Ce0.03685 (14)0.03142 (14)0.05200 (15)−0.00101 (9)−0.00009 (9)−0.00664 (9)
C10.061 (2)0.042 (2)0.047 (2)−0.0044 (18)0.0017 (18)−0.0072 (17)
C20.0358 (19)0.044 (2)0.047 (2)−0.0052 (16)−0.0008 (15)−0.0107 (16)
C30.045 (2)0.046 (2)0.059 (2)−0.0093 (17)−0.0015 (17)−0.0175 (18)
C40.081 (3)0.069 (3)0.059 (3)−0.011 (3)0.000 (2)−0.029 (2)
C50.117 (4)0.067 (3)0.047 (2)−0.009 (3)−0.011 (3)−0.009 (2)
C60.111 (4)0.051 (3)0.057 (3)−0.001 (3)−0.015 (3)−0.002 (2)
C70.071 (3)0.037 (2)0.057 (2)0.003 (2)0.003 (2)−0.0060 (18)
C80.261 (11)0.061 (4)0.158 (7)0.041 (5)−0.108 (7)−0.063 (4)
C90.051 (2)0.037 (2)0.057 (2)−0.0017 (17)0.0024 (17)−0.0148 (17)
C100.075 (3)0.039 (2)0.077 (3)0.009 (2)−0.018 (2)−0.014 (2)
C110.082 (3)0.061 (3)0.074 (3)0.000 (2)−0.021 (2)−0.027 (2)
C120.058 (3)0.061 (3)0.088 (3)−0.002 (2)−0.004 (2)−0.040 (3)
C130.076 (3)0.050 (3)0.092 (3)0.017 (2)−0.013 (3)−0.029 (2)
C140.070 (3)0.053 (3)0.068 (3)0.015 (2)−0.010 (2)−0.022 (2)
C150.100 (4)0.084 (4)0.122 (5)0.008 (3)−0.013 (4)−0.068 (4)
C160.0365 (19)0.050 (2)0.051 (2)−0.0142 (16)0.0010 (15)−0.0184 (18)
C170.0341 (19)0.050 (2)0.053 (2)−0.0097 (16)0.0038 (15)−0.0198 (18)
C180.043 (2)0.045 (2)0.066 (2)−0.0093 (17)0.0076 (18)−0.0157 (19)
C190.051 (2)0.053 (3)0.077 (3)−0.0066 (19)0.010 (2)−0.031 (2)
C200.057 (3)0.075 (3)0.066 (3)−0.018 (2)0.018 (2)−0.039 (2)
C210.057 (3)0.067 (3)0.052 (2)−0.018 (2)0.0058 (19)−0.020 (2)
C220.050 (2)0.051 (2)0.046 (2)−0.0148 (18)−0.0031 (17)−0.0100 (17)
C230.079 (4)0.067 (4)0.118 (5)0.019 (3)0.026 (3)0.011 (3)
C240.053 (2)0.044 (2)0.055 (2)−0.0113 (18)−0.0052 (18)−0.0151 (18)
C250.087 (4)0.049 (3)0.083 (3)−0.013 (2)0.026 (3)−0.014 (2)
C260.086 (4)0.066 (3)0.102 (4)−0.012 (3)0.025 (3)−0.037 (3)
C270.073 (3)0.047 (3)0.097 (4)−0.004 (2)−0.020 (3)−0.027 (3)
C280.168 (7)0.049 (3)0.077 (4)−0.004 (4)−0.005 (4)−0.011 (3)
C290.134 (5)0.053 (3)0.064 (3)−0.002 (3)0.019 (3)−0.010 (2)
C300.120 (5)0.059 (3)0.143 (6)0.001 (3)−0.021 (4)−0.055 (4)
C310.115 (6)0.082 (5)0.206 (9)−0.045 (4)−0.055 (6)−0.007 (5)
N10.055 (2)0.0361 (17)0.0513 (18)0.0040 (14)0.0015 (15)−0.0102 (14)
N20.0536 (19)0.0395 (18)0.0484 (17)−0.0127 (14)0.0001 (14)−0.0073 (14)
N30.065 (3)0.049 (2)0.105 (3)0.012 (2)−0.002 (2)−0.026 (2)
N40.0447 (18)0.060 (2)0.0535 (19)−0.0053 (16)0.0023 (15)−0.0188 (17)
N50.045 (2)0.055 (2)0.059 (2)−0.0079 (16)−0.0030 (16)0.0081 (16)
O10.0543 (16)0.0389 (14)0.0517 (15)0.0014 (12)−0.0093 (12)−0.0086 (12)
O20.079 (2)0.0424 (16)0.077 (2)0.0012 (15)−0.0212 (16)−0.0218 (14)
O30.0495 (15)0.0424 (15)0.0577 (15)0.0011 (12)0.0107 (12)−0.0084 (12)
O40.0538 (17)0.0390 (16)0.085 (2)0.0047 (13)0.0194 (15)−0.0052 (14)
O50.065 (2)0.076 (3)0.109 (3)−0.0266 (19)−0.028 (2)0.010 (2)
O60.088 (11)0.089 (12)0.150 (15)0.039 (8)−0.042 (9)−0.071 (10)
O6'0.099 (11)0.064 (8)0.109 (10)0.023 (6)−0.039 (7)−0.046 (7)
O70.122 (3)0.083 (3)0.090 (3)0.021 (2)0.018 (2)−0.022 (2)
O80.119 (3)0.078 (3)0.145 (4)0.050 (3)−0.010 (3)−0.053 (3)
O90.075 (2)0.0462 (17)0.0642 (18)−0.0021 (15)−0.0192 (15)−0.0129 (14)
O100.080 (2)0.0519 (19)0.0511 (16)−0.0078 (16)−0.0051 (14)−0.0029 (13)
O110.079 (2)0.097 (3)0.081 (2)−0.024 (2)−0.0089 (18)−0.047 (2)
O120.054 (2)0.101 (3)0.078 (2)−0.0162 (19)−0.0027 (17)−0.0003 (19)
O130.063 (2)0.106 (3)0.073 (2)−0.0082 (19)−0.0020 (17)0.000 (2)
O140.0410 (18)0.111 (3)0.097 (3)−0.0190 (18)0.0048 (17)0.015 (2)
Ce—O12.400 (2)C17—O31.295 (4)
Ce—O32.451 (3)C17—C181.429 (5)
Ce—O52.509 (4)C18—C191.356 (6)
Ce—O62.542 (18)C18—O41.394 (5)
Ce—O6'2.599 (17)C19—C201.395 (7)
Ce—O92.620 (3)C19—H19A0.9300
Ce—O122.650 (4)C20—C211.352 (6)
Ce—O132.650 (3)C20—H20A0.9300
Ce—O102.661 (3)C21—H21A0.9300
Ce—O72.733 (4)C22—N21.313 (5)
Ce—O42.790 (3)C22—H22A0.9300
Ce—O22.981 (3)C23—O41.418 (5)
C1—C71.394 (6)C23—H23A0.9600
C1—C61.421 (6)C23—H23B0.9600
C1—C21.427 (5)C23—H23C0.9600
C2—O11.294 (4)C24—C251.349 (6)
C2—C31.418 (5)C24—C291.372 (6)
C3—O21.345 (5)C24—N21.413 (5)
C3—C41.359 (6)C25—C261.379 (7)
C4—C51.394 (7)C25—H25A0.9300
C4—H4A0.9300C26—C271.348 (8)
C5—C61.352 (7)C26—H26A0.9300
C5—H5A0.9300C27—C281.369 (8)
C6—H6A0.9300C27—C301.520 (7)
C7—N11.286 (5)C28—C291.373 (7)
C7—H7A0.9300C28—H28A0.9300
C8—O21.446 (6)C29—H29A0.9300
C8—H8A0.9600C30—H30A0.9600
C8—H8B0.9600C30—H30B0.9600
C8—H8C0.9600C30—H30C0.9600
C9—C101.376 (6)C31—O51.439 (7)
C9—C141.378 (5)C31—H31A0.9600
C9—N11.442 (5)C31—H31B0.9600
C10—C111.375 (6)C31—H31C0.9600
C10—H10A0.9300N1—H1A0.8600
C11—C121.375 (6)N2—H2A0.8600
C11—H11A0.9300N3—O61.135 (19)
C12—C131.373 (7)N3—O71.198 (6)
C12—C151.520 (6)N3—O81.221 (5)
C13—C141.377 (6)N3—O6'1.348 (17)
C13—H13A0.9300N4—O101.236 (4)
C14—H14A0.9300N4—O111.238 (4)
C15—H15A0.9600N4—O91.246 (4)
C15—H15B0.9600N5—O121.215 (4)
C15—H15C0.9600N5—O141.238 (4)
C16—C221.399 (5)N5—O131.247 (5)
C16—C171.413 (5)O5—H50.85 (10)
C16—C211.414 (6)
O1—Ce—O3131.99 (9)C12—C13—C14122.2 (4)
O1—Ce—O582.46 (11)C12—C13—H13A118.9
O3—Ce—O571.49 (12)C14—C13—H13A118.9
O1—Ce—O6125.8 (4)C13—C14—C9118.7 (4)
O3—Ce—O682.9 (4)C13—C14—H14A120.7
O5—Ce—O670.8 (4)C9—C14—H14A120.7
O1—Ce—O6'116.9 (4)C12—C15—H15A109.5
O3—Ce—O6'99.3 (3)C12—C15—H15B109.5
O5—Ce—O6'82.7 (4)H15A—C15—H15B109.5
O6—Ce—O6'17.8 (4)C12—C15—H15C109.5
O1—Ce—O965.07 (9)H15A—C15—H15C109.5
O3—Ce—O9109.10 (9)H15B—C15—H15C109.5
O5—Ce—O9136.63 (13)C22—C16—C17121.2 (3)
O6—Ce—O9151.9 (4)C22—C16—C21118.7 (4)
O6'—Ce—O9136.8 (4)C17—C16—C21120.0 (4)
O1—Ce—O1269.58 (10)O3—C17—C16122.1 (3)
O3—Ce—O12157.78 (10)O3—C17—C18120.5 (4)
O5—Ce—O12123.22 (14)C16—C17—C18117.3 (3)
O6—Ce—O1286.8 (4)C19—C18—O4125.9 (4)
O6'—Ce—O1269.1 (3)C19—C18—C17121.0 (4)
O9—Ce—O1272.70 (12)O4—C18—C17113.1 (3)
O1—Ce—O13109.50 (11)C18—C19—C20120.6 (4)
O3—Ce—O13112.21 (10)C18—C19—H19A119.7
O5—Ce—O13152.32 (16)C20—C19—H19A119.7
O6—Ce—O1382.3 (4)C21—C20—C19120.9 (4)
O6'—Ce—O1369.6 (4)C21—C20—H20A119.6
O9—Ce—O1369.74 (12)C19—C20—H20A119.6
O12—Ce—O1346.60 (10)C20—C21—C16120.1 (4)
O1—Ce—O10110.07 (9)C20—C21—H21A119.9
O3—Ce—O1068.54 (10)C16—C21—H21A119.9
O5—Ce—O10135.05 (13)N2—C22—C16124.7 (4)
O6—Ce—O10122.3 (4)N2—C22—H22A117.6
O6'—Ce—O10123.1 (4)C16—C22—H22A117.6
O9—Ce—O1047.34 (9)O4—C23—H23A109.5
O12—Ce—O10101.26 (11)O4—C23—H23B109.5
O13—Ce—O1065.67 (11)H23A—C23—H23B109.5
O1—Ce—O7164.33 (12)O4—C23—H23C109.5
O3—Ce—O762.27 (11)H23A—C23—H23C109.5
O5—Ce—O798.96 (15)H23B—C23—H23C109.5
O6—Ce—O742.4 (5)C25—C24—C29118.8 (4)
O6'—Ce—O748.4 (4)C25—C24—N2119.3 (4)
O9—Ce—O7120.16 (13)C29—C24—N2121.9 (4)
O12—Ce—O797.17 (13)C24—C25—C26120.8 (5)
O13—Ce—O762.84 (14)C24—C25—H25A119.6
O10—Ce—O780.03 (13)C26—C25—H25A119.6
O1—Ce—O474.23 (9)C27—C26—C25121.9 (5)
O3—Ce—O460.05 (8)C27—C26—H26A119.1
O5—Ce—O473.09 (14)C25—C26—H26A119.1
O6—Ce—O4134.6 (4)C26—C27—C28116.7 (5)
O6'—Ce—O4152.0 (3)C26—C27—C30120.5 (5)
O9—Ce—O470.99 (10)C28—C27—C30122.8 (5)
O12—Ce—O4136.71 (11)C27—C28—C29122.6 (5)
O13—Ce—O4133.55 (11)C27—C28—H28A118.7
O10—Ce—O469.73 (10)C29—C28—H28A118.7
O7—Ce—O4121.21 (11)C24—C29—C28119.3 (5)
O1—Ce—O256.65 (8)C24—C29—H29A120.4
O3—Ce—O2131.21 (9)C28—C29—H29A120.4
O5—Ce—O261.99 (13)C27—C30—H30A109.5
O6—Ce—O269.2 (4)C27—C30—H30B109.5
O6'—Ce—O262.3 (4)H30A—C30—H30B109.5
O9—Ce—O2114.34 (8)C27—C30—H30C109.5
O12—Ce—O261.31 (10)H30A—C30—H30C109.5
O13—Ce—O2102.94 (10)H30B—C30—H30C109.5
O10—Ce—O2160.09 (10)O5—C31—H31A109.5
O7—Ce—O2110.16 (11)O5—C31—H31B109.5
O4—Ce—O2115.27 (9)H31A—C31—H31B109.5
C7—C1—C6118.8 (4)O5—C31—H31C109.5
C7—C1—C2121.3 (4)H31A—C31—H31C109.5
C6—C1—C2119.9 (4)H31B—C31—H31C109.5
O1—C2—C3121.1 (3)C7—N1—C9126.4 (3)
O1—C2—C1121.8 (3)C7—N1—H1A116.8
C3—C2—C1117.2 (3)C9—N1—H1A116.8
O2—C3—C4126.5 (4)C22—N2—C24127.9 (3)
O2—C3—C2112.5 (3)C22—N2—H2A116.1
C4—C3—C2121.1 (4)C24—N2—H2A116.1
C3—C4—C5121.1 (4)O6—N3—O7110.2 (10)
C3—C4—H4A119.4O6—N3—O8124.5 (10)
C5—C4—H4A119.4O7—N3—O8122.0 (5)
C6—C5—C4120.5 (4)O6—N3—O6'36.2 (10)
C6—C5—H5A119.7O7—N3—O6'118.3 (8)
C4—C5—H5A119.7O8—N3—O6'117.0 (8)
C5—C6—C1120.1 (4)O10—N4—O11121.8 (4)
C5—C6—H6A119.9O10—N4—O9117.4 (3)
C1—C6—H6A119.9O11—N4—O9120.8 (4)
N1—C7—C1125.8 (4)O12—N5—O14122.0 (4)
N1—C7—H7A117.1O12—N5—O13116.7 (4)
C1—C7—H7A117.1O14—N5—O13121.3 (3)
O2—C8—H8A109.5C2—O1—Ce133.8 (2)
O2—C8—H8B109.5C3—O2—C8115.4 (4)
H8A—C8—H8B109.5C3—O2—Ce114.4 (2)
O2—C8—H8C109.5C8—O2—Ce129.7 (3)
H8A—C8—H8C109.5C17—O3—Ce129.0 (2)
H8B—C8—H8C109.5C18—O4—C23116.6 (3)
C10—C9—C14120.4 (4)C18—O4—Ce116.5 (2)
C10—C9—N1118.3 (3)C23—O4—Ce126.2 (3)
C14—C9—N1121.3 (4)C31—O5—Ce132.0 (4)
C11—C10—C9119.4 (4)C31—O5—H5115 (7)
C11—C10—H10A120.3Ce—O5—H597 (7)
C9—C10—H10A120.3N3—O6—Ce106.5 (12)
C10—C11—C12121.5 (4)N3—O6'—Ce96.7 (8)
C10—C11—H11A119.2N3—O7—Ce94.3 (3)
C12—C11—H11A119.2N4—O9—Ce98.5 (2)
C13—C12—C11117.8 (4)N4—O10—Ce96.8 (2)
C13—C12—C15121.0 (4)N5—O12—Ce98.8 (3)
C11—C12—C15121.1 (5)N5—O13—Ce97.8 (2)
C7—C1—C2—O1−4.6 (6)O13—Ce—O4—C1885.3 (3)
C6—C1—C2—O1176.5 (4)O10—Ce—O4—C1868.5 (3)
C7—C1—C2—C3175.8 (4)O7—Ce—O4—C184.6 (3)
C6—C1—C2—C3−3.2 (6)O2—Ce—O4—C18−132.4 (3)
O1—C2—C3—O22.0 (5)O1—Ce—O4—C23−3.0 (4)
C1—C2—C3—O2−178.4 (3)O3—Ce—O4—C23161.8 (5)
O1—C2—C3—C4−177.8 (4)O5—Ce—O4—C2383.7 (4)
C1—C2—C3—C41.8 (6)O6—Ce—O4—C23122.1 (7)
O2—C3—C4—C5−179.8 (5)O6'—Ce—O4—C23115.1 (9)
C2—C3—C4—C50.0 (7)O9—Ce—O4—C23−71.5 (4)
C3—C4—C5—C6−0.4 (9)O12—Ce—O4—C23−37.1 (5)
C4—C5—C6—C1−1.0 (9)O13—Ce—O4—C23−105.1 (4)
C7—C1—C6—C5−176.1 (5)O10—Ce—O4—C23−122.0 (4)
C2—C1—C6—C52.9 (8)O7—Ce—O4—C23174.1 (4)
C6—C1—C7—N1172.6 (5)O2—Ce—O4—C2337.1 (4)
C2—C1—C7—N1−6.4 (7)O1—Ce—O5—C31172.8 (7)
C14—C9—C10—C11−1.1 (8)O3—Ce—O5—C3133.7 (7)
N1—C9—C10—C11178.2 (4)O6—Ce—O5—C31−55.0 (8)
C9—C10—C11—C120.3 (8)O6'—Ce—O5—C31−68.6 (8)
C10—C11—C12—C131.3 (8)O9—Ce—O5—C31132.2 (6)
C10—C11—C12—C15−178.0 (6)O12—Ce—O5—C31−127.7 (7)
C11—C12—C13—C14−2.2 (9)O13—Ce—O5—C31−69.0 (8)
C15—C12—C13—C14177.1 (6)O10—Ce—O5—C3161.9 (7)
C12—C13—C14—C91.4 (8)O7—Ce—O5—C31−22.9 (7)
C10—C9—C14—C130.3 (8)O4—Ce—O5—C3197.1 (7)
N1—C9—C14—C13−179.1 (5)O2—Ce—O5—C31−131.1 (7)
C22—C16—C17—O34.4 (6)O7—N3—O6—Ce−26.8 (10)
C21—C16—C17—O3−177.0 (4)O8—N3—O6—Ce173.5 (5)
C22—C16—C17—C18−175.5 (4)O6'—N3—O6—Ce84 (2)
C21—C16—C17—C183.2 (5)O1—Ce—O6—N3−150.2 (8)
O3—C17—C18—C19178.4 (4)O3—Ce—O6—N372.0 (10)
C16—C17—C18—C19−1.8 (6)O5—Ce—O6—N3144.8 (11)
O3—C17—C18—O4−2.4 (5)O6'—Ce—O6—N3−85 (3)
C16—C17—C18—O4177.5 (3)O9—Ce—O6—N3−45.8 (16)
O4—C18—C19—C20−179.6 (4)O12—Ce—O6—N3−88.3 (10)
C17—C18—C19—C20−0.4 (6)O13—Ce—O6—N3−41.6 (9)
C18—C19—C20—C211.3 (7)O10—Ce—O6—N313.0 (12)
C19—C20—C21—C160.1 (7)O7—Ce—O6—N316.0 (7)
C22—C16—C21—C20176.3 (4)O4—Ce—O6—N3105.9 (10)
C17—C16—C21—C20−2.4 (6)O2—Ce—O6—N3−148.7 (11)
C17—C16—C22—N2−2.1 (6)O6—N3—O6'—Ce−70 (2)
C21—C16—C22—N2179.3 (4)O7—N3—O6'—Ce15.9 (9)
C29—C24—C25—C260.5 (8)O8—N3—O6'—Ce177.8 (4)
N2—C24—C25—C26178.2 (5)O1—Ce—O6'—N3178.4 (6)
C24—C25—C26—C27−0.4 (9)O3—Ce—O6'—N331.0 (8)
C25—C26—C27—C280.1 (9)O5—Ce—O6'—N3100.8 (8)
C25—C26—C27—C30−179.3 (5)O6—Ce—O6'—N354 (2)
C26—C27—C28—C290.3 (10)O9—Ce—O6'—N3−100.2 (7)
C30—C27—C28—C29179.6 (6)O12—Ce—O6'—N3−129.4 (9)
C25—C24—C29—C28−0.2 (9)O13—Ce—O6'—N3−79.4 (8)
N2—C24—C29—C28−177.8 (5)O10—Ce—O6'—N3−39.4 (9)
C27—C28—C29—C24−0.2 (10)O7—Ce—O6'—N3−8.1 (5)
C1—C7—N1—C9178.1 (4)O4—Ce—O6'—N370.7 (13)
C10—C9—N1—C7169.4 (4)O2—Ce—O6'—N3162.9 (9)
C14—C9—N1—C7−11.3 (7)O6—N3—O7—Ce23.8 (10)
C16—C22—N2—C24175.9 (4)O8—N3—O7—Ce−175.9 (5)
C25—C24—N2—C22−175.7 (4)O6'—N3—O7—Ce−15.0 (9)
C29—C24—N2—C221.9 (7)O1—Ce—O7—N331.4 (7)
C3—C2—O1—Ce−14.3 (5)O3—Ce—O7—N3−126.2 (4)
C1—C2—O1—Ce166.1 (3)O5—Ce—O7—N3−62.7 (4)
O3—Ce—O1—C2130.1 (3)O6—Ce—O7—N3−14.5 (6)
O5—Ce—O1—C273.5 (4)O6'—Ce—O7—N39.1 (5)
O6—Ce—O1—C213.8 (6)O9—Ce—O7—N3136.8 (3)
O6'—Ce—O1—C2−4.3 (5)O12—Ce—O7—N362.7 (4)
O9—Ce—O1—C2−136.0 (4)O13—Ce—O7—N395.3 (4)
O12—Ce—O1—C2−56.2 (3)O10—Ce—O7—N3162.9 (4)
O13—Ce—O1—C2−80.7 (3)O4—Ce—O7—N3−138.3 (3)
O10—Ce—O1—C2−151.1 (3)O2—Ce—O7—N30.7 (4)
O7—Ce—O1—C2−22.8 (6)O10—N4—O9—Ce1.8 (4)
O4—Ce—O1—C2148.0 (3)O11—N4—O9—Ce−179.2 (3)
O2—Ce—O1—C212.2 (3)O1—Ce—O9—N4−161.6 (3)
C4—C3—O2—C8−0.5 (8)O3—Ce—O9—N4−33.3 (2)
C2—C3—O2—C8179.7 (6)O5—Ce—O9—N4−116.2 (3)
C4—C3—O2—Ce−173.6 (4)O6—Ce—O9—N478.5 (9)
C2—C3—O2—Ce6.5 (4)O6'—Ce—O9—N494.9 (6)
O1—Ce—O2—C3−8.8 (3)O12—Ce—O9—N4123.4 (2)
O3—Ce—O2—C3−128.0 (3)O13—Ce—O9—N474.1 (2)
O5—Ce—O2—C3−108.7 (3)O10—Ce—O9—N4−1.0 (2)
O6—Ce—O2—C3172.6 (5)O7—Ce—O9—N435.1 (3)
O6'—Ce—O2—C3154.6 (5)O4—Ce—O9—N4−80.6 (2)
O9—Ce—O2—C322.8 (3)O2—Ce—O9—N4169.6 (2)
O12—Ce—O2—C374.6 (3)O11—N4—O10—Ce179.3 (3)
O13—Ce—O2—C396.2 (3)O9—N4—O10—Ce−1.8 (4)
O10—Ce—O2—C343.6 (4)O1—Ce—O10—N419.7 (2)
O7—Ce—O2—C3161.7 (3)O3—Ce—O10—N4148.2 (2)
O4—Ce—O2—C3−56.7 (3)O5—Ce—O10—N4119.4 (2)
O1—Ce—O2—C8179.3 (6)O6—Ce—O10—N4−145.8 (5)
O3—Ce—O2—C860.1 (6)O6'—Ce—O10—N4−124.7 (4)
O5—Ce—O2—C879.4 (6)O9—Ce—O10—N41.0 (2)
O6—Ce—O2—C80.7 (7)O12—Ce—O10—N4−52.4 (2)
O6'—Ce—O2—C8−17.3 (7)O13—Ce—O10—N4−83.2 (2)
O9—Ce—O2—C8−149.1 (6)O7—Ce—O10—N4−147.8 (2)
O12—Ce—O2—C8−97.4 (6)O4—Ce—O10—N483.4 (2)
O13—Ce—O2—C8−75.7 (6)O2—Ce—O10—N4−25.0 (4)
O10—Ce—O2—C8−128.4 (6)O14—N5—O12—Ce−179.4 (4)
O7—Ce—O2—C8−10.2 (6)O13—N5—O12—Ce2.9 (5)
O4—Ce—O2—C8131.4 (6)O1—Ce—O12—N5−149.0 (3)
C16—C17—O3—Ce173.8 (2)O3—Ce—O12—N518.4 (5)
C18—C17—O3—Ce−6.4 (5)O5—Ce—O12—N5145.2 (3)
O1—Ce—O3—C1727.4 (4)O6—Ce—O12—N580.7 (5)
O5—Ce—O3—C1788.2 (3)O6'—Ce—O12—N579.7 (5)
O6—Ce—O3—C17160.3 (5)O9—Ce—O12—N5−79.8 (3)
O6'—Ce—O3—C17167.2 (5)O13—Ce—O12—N5−1.7 (3)
O9—Ce—O3—C17−45.8 (3)O10—Ce—O12—N5−41.6 (3)
O12—Ce—O3—C17−136.7 (4)O7—Ce—O12—N539.6 (3)
O13—Ce—O3—C17−121.1 (3)O4—Ce—O12—N5−113.9 (3)
O10—Ce—O3—C17−70.8 (3)O2—Ce—O12—N5148.7 (3)
O7—Ce—O3—C17−160.6 (4)O12—N5—O13—Ce−2.9 (5)
O4—Ce—O3—C177.5 (3)O14—N5—O13—Ce179.4 (4)
O2—Ce—O3—C17106.1 (3)O1—Ce—O13—N534.0 (3)
C19—C18—O4—C2316.8 (7)O3—Ce—O13—N5−170.3 (3)
C17—C18—O4—C23−162.4 (4)O5—Ce—O13—N5−78.0 (4)
C19—C18—O4—Ce−172.6 (3)O6—Ce—O13—N5−91.3 (5)
C17—C18—O4—Ce8.1 (4)O6'—Ce—O13—N5−78.4 (5)
O1—Ce—O4—C18−172.5 (3)O9—Ce—O13—N586.6 (3)
O3—Ce—O4—C18−7.8 (3)O12—Ce—O13—N51.6 (3)
O5—Ce—O4—C18−85.8 (3)O10—Ce—O13—N5137.9 (3)
O6—Ce—O4—C18−47.4 (7)O7—Ce—O13—N5−131.1 (3)
O6'—Ce—O4—C18−54.4 (9)O4—Ce—O13—N5120.5 (3)
O9—Ce—O4—C18118.9 (3)O2—Ce—O13—N5−24.9 (3)
O12—Ce—O4—C18153.4 (3)
D—H···AD—HH···AD···AD—H···A
C7—H7A···O12i0.932.513.233 (6)135
C7—H7A···O14i0.932.573.488 (5)169
C30—H30B···O11ii0.962.603.405 (6)142
C13—H13A···O8iii0.932.423.304 (5)160
C22—H22A···O10iv0.932.393.243 (5)153
C29—H29A···O11iv0.932.423.285 (7)154
C8—H8B···O60.963.043.26 (2)94
C10—H10A···O90.932.573.410 (5)150
C25—H25A···O80.932.523.411 (7)160
N1—H1A···O10.862.022.671 (4)132
N1—H1A···O90.862.503.290 (4)154
N2—H2A···O30.861.962.638 (4)135
N2—H2A···O70.862.653.444 (6)154
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
C7—H7A⋯O12i0.932.513.233 (6)135
C7—H7A⋯O14i0.932.573.488 (5)169
C30—H30B⋯O11ii0.962.603.405 (6)142
C13—H13A⋯O8iii0.932.423.304 (5)160
C22—H22A⋯O10iv0.932.393.243 (5)153
C29—H29A⋯O11iv0.932.423.285 (7)154
C10—H10A⋯O90.932.573.410 (5)150
C25—H25A⋯O80.932.523.411 (7)160
N1—H1A⋯O10.862.022.671 (4)132
N1—H1A⋯O90.862.503.290 (4)154
N2—H2A⋯O30.861.962.638 (4)135
N2—H2A⋯O70.862.653.444 (6)154

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .

  4 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  catena-Poly[[di-μ-chlorido-bis-{[6-methoxy-2-(4-methyl-phenyl-iminio-methyl)phenolato-κO,O']cadmium(II)}]-di-μ(2)-thio-cyanato-κN:S;κS:N].

Authors:  Hua-Qiong Li; Hui-Duo Xian; Jian-Feng Liu; Guo-Liang Zhao
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-11-22

3.  Tris{2-meth-oxy-6-[(4-methyl-phenyl)-iminiometh-yl]phenolato-κO,O'}tris-(thio-cyanato-κN)cerium(III).

Authors:  Jian-Feng Liu; Hui-Duo Xian; Guo-Liang Zhao
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-05-14

4.  Bis{(E)-2-meth-oxy-6-[(4-methyl-phen-yl)-imino-meth-yl]phenolato}zinc(II).

Authors:  Hui-Duo Xian; Jian-Feng Liu; Hua-Qiong Li; Guo-Liang Zhao
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-10-18
  4 in total

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