Literature DB >> 21578607

Bis[N,N'-bis-(2,6-diisopropyl-phen-yl)ethane-1,2-diimine]-1κN,N';2κN,N'-tri-μ-trichlorido-1:2κCl:Cl-chlorido-1κCl-tetra-hydro-furan-2κO-dichromium(II) dichloro-methane 4.5-solvate.

Stephan Peitz1, Normen Peulecke, Bernd H Müller, Anke Spannenberg, Uwe Rosenthal.   

Abstract

In the mol-ecular structure of the title compound, [Cr(2)Cl(4)(C(26)H(36)N(2))(2)(C(4)H(8)O)]·4.5CH(2)Cl(2), the two Cr(II) centers are bridged by three Cl atoms, forming a dinuclear complex. Each Cr(II) center is coordinated by one chelating bis-(2,6-diisopropyl-phen-yl)ethane-1,2-diimine ligand via both N atoms. An additional chloride ion binds to one chromium center, whereas an additional tetra-hydro-furan mol-ecule coordinates to the second Cr(II) center. The coordination geometry at each Cr(II) center can be best described as distorted octa-hedral.

Entities:  

Year:  2009        PMID: 21578607      PMCID: PMC2972152          DOI: 10.1107/S1600536809047266

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


Related literature

For a different crystal structure of the title compound from diethyl­ether, see: Kreisel et al. (2008 ▶). For binuclear chromium complexes, see: Dietel et al. (2006 ▶); Kreisel et al. (2007 ▶); Wagner et al. (2009 ▶). For a different product of the reaction described here, obtained by crystallization of the raw material from acetonitrile, see: Peitz et al. (2009 ▶).

Experimental

Crystal data

[Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2 M = 1453.21 Monoclinic, a = 18.2545 (6) Å b = 15.4111 (4) Å c = 27.3121 (7) Å β = 105.160 (2)° V = 7416.1 (4) Å3 Z = 4 Mo Kα radiation μ = 0.80 mm−1 T = 200 K 0.50 × 0.50 × 0.37 mm

Data collection

STOE IPDS II diffractometer Absorption correction: numerical ( and ; Stoe & Cie, 2005 ▶) T min = 0.672, T max = 0.810 94968 measured reflections 13785 independent reflections 9450 reflections with I > 2σ(I) R int = 0.053

Refinement

R[F 2 > 2σ(F 2)] = 0.044 wR(F 2) = 0.123 S = 0.93 13785 reflections 747 parameters 20 restraints H-atom parameters constrained Δρmax = 0.84 e Å−3 Δρmin = −0.57 e Å−3 Data collection: X-AREA (Stoe & Cie, 2005 ▶); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809047266/im2155sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809047266/im2155Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2F(000) = 3028
Mr = 1453.21Dx = 1.302 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 13579 reflections
a = 18.2545 (6) Åθ = 1.5–27.1°
b = 15.4111 (4) ŵ = 0.80 mm1
c = 27.3121 (7) ÅT = 200 K
β = 105.160 (2)°Prism, dark-green
V = 7416.1 (4) Å30.50 × 0.50 × 0.37 mm
Z = 4
STOE IPDS II diffractometer13785 independent reflections
Radiation source: fine-focus sealed tube9450 reflections with I > 2σ(I)
graphiteRint = 0.053
ω scansθmax = 25.5°, θmin = 1.5°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2005)h = −22→22
Tmin = 0.672, Tmax = 0.810k = −18→18
94968 measured reflectionsl = −33→31
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123H-atom parameters constrained
S = 0.93w = 1/[σ2(Fo2) + (0.078P)2] where P = (Fo2 + 2Fc2)/3
13785 reflections(Δ/σ)max = 0.001
747 parametersΔρmax = 0.84 e Å3
20 restraintsΔρmin = −0.57 e Å3
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)
C10.11225 (16)0.80860 (18)0.29570 (11)0.0283 (6)
H1A0.08230.85930.28630.034*
C20.10700 (16)0.75849 (18)0.33679 (12)0.0287 (6)
H2A0.07280.77260.35650.034*
C30.15377 (16)0.81698 (18)0.21974 (12)0.0300 (7)
C40.09725 (17)0.78284 (19)0.17878 (12)0.0333 (7)
C50.0907 (2)0.8165 (2)0.13071 (14)0.0444 (8)
H5A0.05310.79380.10280.053*
C60.13718 (19)0.8819 (2)0.12255 (14)0.0517 (10)
H6A0.13180.90390.08930.062*
C70.1914 (2)0.9151 (2)0.16265 (15)0.0494 (9)
H7A0.22320.96060.15670.059*
C80.20147 (18)0.8845 (2)0.21175 (13)0.0376 (8)
C90.26128 (19)0.9252 (2)0.25446 (16)0.0487 (9)
H9A0.26170.89300.28630.058*
C100.3407 (2)0.9179 (3)0.2458 (2)0.0756 (16)
H10A0.35230.85670.24140.113*
H10B0.37830.94180.27510.113*
H10C0.34230.95040.21530.113*
C110.2431 (2)1.0204 (3)0.26245 (18)0.0624 (11)
H11A0.19291.02440.26890.094*
H11B0.24331.05390.23200.094*
H11C0.28141.04390.29150.094*
C120.04300 (17)0.71206 (19)0.18585 (13)0.0359 (7)
H12A0.06280.68810.22080.043*
C130.0397 (2)0.6368 (2)0.14810 (15)0.0544 (10)
H13A0.09110.61470.15130.082*
H13B0.01820.65780.11340.082*
H13C0.00780.59020.15560.082*
C14−0.03609 (19)0.7484 (2)0.18194 (16)0.0532 (10)
H14A−0.03250.79630.20610.080*
H14B−0.06840.70260.18980.080*
H14C−0.05810.76970.14740.080*
C150.13473 (16)0.61857 (18)0.37644 (12)0.0291 (6)
C160.07189 (17)0.56534 (19)0.35457 (12)0.0329 (7)
C170.0601 (2)0.4920 (2)0.38173 (15)0.0482 (9)
H17A0.01860.45460.36760.058*
C180.1076 (3)0.4733 (3)0.42855 (16)0.0586 (11)
H18A0.09950.42220.44590.070*
C190.1666 (2)0.5273 (2)0.45041 (14)0.0506 (9)
H19A0.19800.51390.48310.061*
C200.18147 (18)0.6019 (2)0.42554 (12)0.0362 (7)
C210.24305 (19)0.6649 (2)0.45129 (12)0.0403 (8)
H21A0.26490.69040.42450.048*
C220.2082 (2)0.7392 (3)0.47484 (15)0.0583 (11)
H22A0.16670.76550.44890.087*
H22B0.24710.78320.48820.087*
H22C0.18860.71660.50250.087*
C230.3083 (2)0.6230 (3)0.49129 (15)0.0630 (11)
H23A0.33030.57580.47570.095*
H23B0.28890.59970.51890.095*
H23C0.34730.66670.50490.095*
C240.01653 (17)0.5850 (2)0.30430 (13)0.0351 (7)
H24A0.04030.62850.28610.042*
C25−0.0048 (2)0.5050 (2)0.27030 (15)0.0464 (9)
H25A0.04130.47900.26460.070*
H25B−0.03890.52220.23770.070*
H25C−0.03040.46260.28690.070*
C26−0.0562 (2)0.6249 (2)0.31290 (16)0.0497 (9)
H26A−0.04330.67650.33430.075*
H26B−0.08140.58230.32970.075*
H26C−0.09050.64120.28020.075*
C270.37043 (16)0.46030 (18)0.20108 (11)0.0283 (6)
H27A0.37430.43040.17140.034*
C280.43204 (16)0.46895 (18)0.24300 (11)0.0285 (6)
H28A0.48030.44570.24330.034*
C290.24730 (16)0.50720 (19)0.15721 (11)0.0283 (6)
C300.25609 (18)0.5725 (2)0.12378 (12)0.0344 (7)
C310.2010 (2)0.5803 (2)0.07764 (13)0.0460 (9)
H31A0.20620.62450.05450.055*
C320.1394 (2)0.5258 (2)0.06487 (13)0.0516 (9)
H32A0.10250.53250.03330.062*
C330.13153 (19)0.4614 (2)0.09806 (13)0.0430 (8)
H33A0.08920.42330.08890.052*
C340.18444 (17)0.45078 (19)0.14485 (12)0.0329 (7)
C350.17501 (18)0.3773 (2)0.17941 (13)0.0355 (7)
H35A0.20730.39050.21420.043*
C360.2038 (2)0.2920 (2)0.16180 (15)0.0502 (9)
H36A0.25640.29940.16020.075*
H36B0.17200.27670.12810.075*
H36C0.20120.24570.18590.075*
C370.09336 (19)0.3675 (2)0.18277 (15)0.0458 (9)
H37A0.07610.42230.19420.069*
H37B0.09080.32140.20700.069*
H37C0.06070.35240.14930.069*
C380.32372 (18)0.6347 (2)0.13481 (13)0.0368 (7)
H38A0.35360.62500.17070.044*
C390.3758 (2)0.6154 (3)0.10037 (16)0.0577 (10)
H39A0.41880.65590.10820.086*
H39B0.34730.62230.06480.086*
H39C0.39480.55580.10610.086*
C400.2986 (2)0.7296 (2)0.12971 (14)0.0490 (9)
H40A0.26560.74100.15210.073*
H40B0.27060.74140.09450.073*
H40C0.34330.76730.13920.073*
C410.48895 (16)0.54084 (18)0.31973 (12)0.0305 (7)
C420.53291 (16)0.6055 (2)0.30411 (13)0.0355 (7)
C430.60213 (18)0.6276 (2)0.33735 (16)0.0490 (9)
H43A0.63330.66990.32740.059*
C440.6262 (2)0.5894 (3)0.38420 (17)0.0582 (11)
H44A0.67420.60450.40600.070*
C450.5811 (2)0.5293 (2)0.39982 (15)0.0509 (10)
H45A0.59770.50520.43290.061*
C460.51160 (17)0.5033 (2)0.36812 (12)0.0352 (7)
C470.46645 (18)0.4333 (2)0.38578 (12)0.0344 (7)
H47A0.41470.43140.36170.041*
C480.5038 (2)0.3447 (2)0.38485 (14)0.0466 (9)
H48A0.50990.33360.35080.070*
H48B0.47170.29950.39370.070*
H48C0.55370.34420.40950.070*
C490.4573 (2)0.4510 (3)0.43872 (13)0.0520 (9)
H49A0.43340.50780.43920.078*
H49B0.50730.45070.46320.078*
H49C0.42540.40590.44780.078*
C500.50759 (18)0.65330 (19)0.25420 (13)0.0358 (7)
H50A0.45470.63410.23720.043*
C510.5571 (2)0.6329 (2)0.21852 (17)0.0537 (10)
H51A0.55790.57010.21310.081*
H51B0.60890.65350.23360.081*
H51C0.53640.66200.18590.081*
C520.5057 (2)0.7517 (2)0.26284 (15)0.0451 (9)
H52A0.47340.76420.28560.068*
H52B0.48510.78090.23030.068*
H52C0.55720.77260.27820.068*
C530.32147 (17)0.33239 (18)0.28926 (13)0.0347 (7)
H53A0.37550.32830.30840.042*0.637 (11)
H53B0.31780.32590.25260.042*0.637 (11)
H53C0.37720.33720.29500.042*0.363 (11)
H53D0.29900.31330.25390.042*0.363 (11)
C54A0.2745 (3)0.2634 (3)0.3068 (2)0.0399 (16)*0.637 (11)
H54A0.30480.21040.31820.048*0.637 (11)
H54B0.22900.24800.27950.048*0.637 (11)
C55A0.2527 (4)0.3075 (2)0.3508 (2)0.0470 (18)*0.637 (11)
H55A0.20750.28010.35780.056*0.637 (11)
H55B0.29510.30630.38200.056*0.637 (11)
C54B0.3016 (5)0.2697 (5)0.3268 (4)0.038 (3)*0.363 (11)
H54C0.29890.20930.31410.045*0.363 (11)
H54D0.33910.27280.36030.045*0.363 (11)
C55B0.2242 (5)0.3018 (2)0.3298 (5)0.041 (3)*0.363 (11)
H55C0.18370.28370.29980.049*0.363 (11)
H55D0.21180.28080.36100.049*0.363 (11)
C560.2358 (2)0.3993 (2)0.33100 (16)0.0473 (9)
H56A0.18250.40450.31060.057*0.637 (11)
H56B0.24460.44130.35940.057*0.637 (11)
H56C0.18710.42970.31690.057*0.363 (11)
H56D0.25780.41970.36620.057*0.363 (11)
N10.16121 (12)0.78254 (14)0.26992 (9)0.0253 (5)
N20.15262 (12)0.68918 (14)0.34728 (9)0.0244 (5)
N30.30513 (13)0.49636 (14)0.20455 (9)0.0245 (5)
N40.42064 (12)0.51140 (14)0.28312 (9)0.0252 (5)
O10.28868 (11)0.41535 (12)0.29936 (8)0.0286 (4)
Cl10.29709 (4)0.80183 (5)0.36299 (3)0.03575 (18)
Cl20.31971 (4)0.68646 (4)0.25774 (3)0.02920 (16)
Cl30.18000 (4)0.57077 (4)0.25873 (3)0.02682 (16)
Cl40.32064 (4)0.58807 (4)0.35821 (3)0.02876 (16)
Cr10.23158 (2)0.69493 (3)0.309904 (17)0.02299 (11)
Cr20.31100 (2)0.53728 (3)0.274554 (17)0.02229 (11)
C580.1798 (3)0.9680 (3)0.4190 (2)0.0871 (16)
H58A0.20900.97780.45460.105*
H58B0.20150.91660.40620.105*
Cl70.18933 (10)1.05833 (14)0.38280 (8)0.1275 (7)
Cl80.08513 (7)0.94725 (8)0.41733 (5)0.0792 (4)
C590.4061 (4)−0.0072 (4)0.4289 (3)0.110 (2)
H59A0.3688−0.04060.40280.132*
H59B0.4565−0.03460.43340.132*
Cl90.40933 (11)0.09914 (15)0.40844 (8)0.1363 (7)
Cl100.38101 (10)−0.01068 (14)0.48510 (6)0.1197 (6)
C600.5119 (3)0.2487 (3)0.09401 (19)0.0709 (13)
H60A0.56530.25330.11440.085*
H60B0.48970.19600.10510.085*
Cl110.46194 (10)0.33895 (10)0.10523 (6)0.0983 (5)
Cl120.50985 (11)0.23883 (15)0.03107 (7)0.1319 (7)
C610.2913 (4)0.2102 (5)0.4963 (3)0.087 (2)0.75
H61A0.34570.21100.51490.105*0.75
H61B0.28740.17930.46390.105*0.75
Cl130.26315 (18)0.31482 (15)0.48220 (9)0.1267 (9)0.75
Cl140.24382 (15)0.1508 (2)0.53092 (11)0.1330 (9)0.75
C570.0102 (3)0.1422 (3)0.0331 (3)0.109 (3)0.75
H57A−0.00940.1213−0.00220.130*0.38
H57B−0.02320.11900.05340.130*0.38
H57C−0.01650.10450.00470.130*0.37
H57D−0.01750.13880.05980.130*0.37
Cl50.10128 (19)0.10275 (16)0.05752 (8)0.1279 (9)0.75
Cl6A0.0066 (4)0.2544 (2)0.0336 (2)0.0962 (17)0.38
Cl6B0.0067 (6)0.2481 (3)0.01156 (19)0.114 (3)0.37
U11U22U33U12U13U23
C10.0267 (14)0.0192 (13)0.0375 (17)0.0036 (11)0.0057 (12)−0.0012 (12)
C20.0257 (14)0.0226 (14)0.0375 (17)0.0015 (11)0.0079 (13)−0.0053 (13)
C30.0302 (15)0.0225 (14)0.0378 (17)0.0078 (12)0.0097 (13)0.0032 (12)
C40.0345 (16)0.0287 (15)0.0356 (17)0.0083 (13)0.0070 (14)0.0018 (13)
C50.051 (2)0.0391 (19)0.0396 (19)0.0096 (16)0.0060 (16)0.0052 (15)
C60.063 (2)0.051 (2)0.044 (2)0.0118 (19)0.0200 (19)0.0166 (18)
C70.049 (2)0.0405 (19)0.063 (3)0.0049 (16)0.0222 (19)0.0194 (18)
C80.0329 (16)0.0277 (16)0.052 (2)0.0050 (13)0.0106 (15)0.0115 (15)
C90.0369 (18)0.0398 (19)0.064 (2)−0.0119 (15)0.0041 (17)0.0189 (18)
C100.035 (2)0.033 (2)0.153 (5)−0.0033 (16)0.015 (2)−0.003 (3)
C110.045 (2)0.060 (3)0.080 (3)−0.0005 (18)0.012 (2)−0.013 (2)
C120.0362 (16)0.0291 (16)0.0370 (18)0.0000 (13)0.0003 (14)−0.0013 (13)
C130.063 (2)0.040 (2)0.052 (2)−0.0024 (18)0.0002 (19)−0.0084 (17)
C140.0385 (19)0.048 (2)0.070 (3)0.0004 (16)0.0084 (18)0.0021 (19)
C150.0330 (15)0.0246 (14)0.0330 (16)0.0058 (12)0.0145 (13)0.0014 (12)
C160.0364 (16)0.0251 (15)0.0417 (18)0.0003 (12)0.0180 (14)−0.0017 (13)
C170.059 (2)0.0343 (18)0.057 (2)−0.0086 (16)0.0258 (19)0.0038 (17)
C180.081 (3)0.042 (2)0.059 (3)−0.001 (2)0.028 (2)0.0199 (19)
C190.064 (2)0.049 (2)0.040 (2)0.0071 (19)0.0140 (18)0.0148 (17)
C200.0411 (17)0.0339 (17)0.0353 (18)0.0079 (13)0.0128 (14)0.0031 (14)
C210.0426 (18)0.0478 (19)0.0281 (17)0.0051 (15)0.0049 (14)−0.0005 (15)
C220.061 (2)0.061 (3)0.048 (2)0.007 (2)0.0053 (19)−0.016 (2)
C230.053 (2)0.082 (3)0.046 (2)0.011 (2)−0.0017 (19)0.007 (2)
C240.0346 (16)0.0270 (15)0.0449 (19)−0.0076 (13)0.0124 (14)−0.0034 (14)
C250.0438 (19)0.0405 (19)0.056 (2)−0.0106 (15)0.0160 (17)−0.0133 (17)
C260.0396 (19)0.043 (2)0.064 (2)0.0000 (15)0.0099 (18)−0.0086 (18)
C270.0343 (15)0.0219 (14)0.0321 (16)0.0007 (12)0.0148 (13)−0.0023 (12)
C280.0268 (14)0.0226 (14)0.0387 (17)0.0043 (11)0.0135 (13)0.0016 (13)
C290.0310 (15)0.0283 (15)0.0254 (15)0.0022 (12)0.0068 (12)−0.0032 (12)
C300.0400 (17)0.0340 (16)0.0309 (17)0.0021 (13)0.0123 (14)0.0003 (13)
C310.054 (2)0.049 (2)0.0330 (18)−0.0027 (17)0.0092 (16)0.0063 (16)
C320.052 (2)0.063 (2)0.0325 (19)−0.0046 (18)−0.0027 (16)0.0019 (18)
C330.0412 (18)0.0449 (19)0.0382 (19)−0.0081 (15)0.0024 (15)−0.0036 (16)
C340.0352 (16)0.0320 (16)0.0317 (17)−0.0023 (13)0.0091 (13)−0.0064 (13)
C350.0378 (17)0.0306 (16)0.0373 (18)−0.0057 (13)0.0084 (14)−0.0030 (14)
C360.058 (2)0.0347 (19)0.058 (2)−0.0009 (16)0.0138 (19)−0.0044 (17)
C370.0424 (19)0.044 (2)0.052 (2)−0.0117 (15)0.0149 (17)−0.0023 (17)
C380.0414 (17)0.0353 (17)0.0349 (17)−0.0031 (14)0.0122 (14)0.0066 (14)
C390.063 (2)0.058 (2)0.062 (3)−0.003 (2)0.034 (2)0.001 (2)
C400.061 (2)0.0380 (19)0.046 (2)−0.0025 (17)0.0093 (18)0.0079 (16)
C410.0255 (14)0.0257 (14)0.0380 (17)0.0048 (12)0.0044 (13)−0.0009 (13)
C420.0257 (15)0.0305 (16)0.050 (2)0.0010 (12)0.0099 (14)0.0006 (14)
C430.0293 (17)0.0399 (19)0.073 (3)−0.0046 (14)0.0045 (17)0.0051 (18)
C440.0334 (18)0.054 (2)0.073 (3)−0.0071 (17)−0.0111 (18)−0.001 (2)
C450.0426 (19)0.048 (2)0.050 (2)0.0053 (16)−0.0097 (17)0.0042 (18)
C460.0328 (16)0.0322 (16)0.0372 (18)0.0083 (13)0.0030 (14)0.0011 (14)
C470.0375 (16)0.0321 (16)0.0300 (16)0.0071 (13)0.0024 (13)0.0047 (13)
C480.052 (2)0.0364 (18)0.046 (2)0.0121 (16)0.0040 (17)0.0030 (16)
C490.063 (2)0.053 (2)0.037 (2)0.0117 (18)0.0082 (18)0.0021 (17)
C500.0317 (16)0.0276 (16)0.050 (2)0.0001 (13)0.0139 (14)0.0021 (14)
C510.053 (2)0.045 (2)0.073 (3)0.0095 (17)0.034 (2)0.012 (2)
C520.0410 (18)0.0303 (17)0.064 (2)−0.0002 (14)0.0132 (17)0.0022 (16)
C530.0394 (17)0.0208 (14)0.0463 (19)0.0051 (12)0.0155 (15)0.0010 (13)
C560.056 (2)0.0370 (19)0.062 (2)0.0029 (16)0.0383 (19)0.0086 (17)
N10.0235 (11)0.0173 (11)0.0332 (13)0.0006 (9)0.0039 (10)0.0007 (10)
N20.0236 (11)0.0206 (11)0.0277 (12)−0.0004 (9)0.0045 (10)−0.0035 (10)
N30.0274 (12)0.0202 (11)0.0270 (13)−0.0020 (9)0.0089 (10)−0.0008 (10)
N40.0242 (11)0.0202 (11)0.0310 (13)0.0022 (9)0.0069 (10)0.0030 (10)
O10.0327 (10)0.0211 (10)0.0356 (11)0.0031 (8)0.0153 (9)0.0027 (9)
Cl10.0334 (4)0.0273 (4)0.0410 (4)−0.0039 (3)−0.0003 (3)−0.0055 (3)
Cl20.0301 (3)0.0215 (3)0.0385 (4)0.0020 (3)0.0135 (3)0.0032 (3)
Cl30.0232 (3)0.0227 (3)0.0333 (4)0.0014 (3)0.0052 (3)−0.0037 (3)
Cl40.0309 (3)0.0269 (3)0.0268 (4)0.0074 (3)0.0046 (3)0.0000 (3)
Cr10.0216 (2)0.0182 (2)0.0281 (2)0.00189 (17)0.00455 (18)−0.00073 (18)
Cr20.0223 (2)0.0185 (2)0.0265 (2)0.00255 (17)0.00712 (18)0.00039 (18)
C580.063 (3)0.075 (3)0.111 (4)0.007 (2)0.001 (3)0.001 (3)
Cl70.1034 (12)0.1551 (17)0.1255 (14)−0.0021 (11)0.0324 (11)0.0440 (13)
Cl80.0656 (7)0.0764 (8)0.0899 (9)0.0062 (6)0.0102 (6)−0.0126 (7)
C590.098 (4)0.098 (4)0.137 (6)−0.005 (3)0.034 (4)−0.048 (4)
Cl90.1284 (14)0.1613 (18)0.1273 (15)−0.0241 (13)0.0480 (12)0.0590 (13)
Cl100.1108 (12)0.1592 (16)0.0853 (10)−0.0175 (11)0.0189 (9)0.0503 (11)
C600.055 (2)0.060 (3)0.095 (4)−0.003 (2)0.015 (2)0.004 (3)
Cl110.1274 (12)0.0849 (9)0.0944 (10)0.0328 (8)0.0499 (9)0.0142 (8)
Cl120.1228 (13)0.1706 (18)0.1001 (12)0.0383 (13)0.0251 (10)−0.0424 (12)
C610.078 (4)0.091 (5)0.099 (5)0.002 (4)0.035 (4)0.013 (4)
Cl130.186 (3)0.0968 (15)0.0962 (15)0.0382 (16)0.0347 (16)0.0019 (12)
Cl140.134 (2)0.156 (2)0.140 (2)−0.0201 (17)0.0911 (18)0.0088 (18)
C570.109 (6)0.147 (8)0.081 (5)−0.062 (6)0.045 (5)0.006 (5)
Cl50.218 (3)0.1073 (16)0.0804 (13)0.0387 (17)0.0786 (17)0.0059 (12)
Cl6A0.085 (3)0.091 (3)0.104 (5)−0.013 (2)0.009 (4)−0.027 (2)
Cl6B0.145 (5)0.133 (5)0.061 (3)−0.024 (4)0.020 (4)−0.017 (3)
C1—N11.336 (4)C39—H39B0.9800
C1—C21.386 (4)C39—H39C0.9800
C1—H1A0.9500C40—H40A0.9800
C2—N21.339 (3)C40—H40B0.9800
C2—H2A0.9500C40—H40C0.9800
C3—C81.410 (4)C41—C461.402 (4)
C3—C41.410 (4)C41—C421.413 (4)
C3—N11.443 (4)C41—N41.452 (4)
C4—C51.388 (5)C42—C431.392 (4)
C4—C121.519 (4)C42—C501.512 (5)
C5—C61.372 (4)C43—C441.372 (6)
C5—H5A0.9500C43—H43A0.9500
C6—C71.369 (4)C44—C451.379 (6)
C6—H6A0.9500C44—H44A0.9500
C7—C81.388 (5)C45—C461.395 (4)
C7—H7A0.9500C45—H45A0.9500
C8—C91.510 (5)C46—C471.512 (5)
C9—C111.532 (5)C47—C491.523 (5)
C9—C101.534 (5)C47—C481.530 (4)
C9—H9A1.0000C47—H47A1.0000
C10—H10A0.9800C48—H48A0.9800
C10—H10B0.9800C48—H48B0.9800
C10—H10C0.9800C48—H48C0.9800
C11—H11A0.9800C49—H49A0.9800
C11—H11B0.9800C49—H49B0.9800
C11—H11C0.9800C49—H49C0.9800
C12—C141.526 (5)C50—C511.526 (5)
C12—C131.542 (5)C50—C521.536 (4)
C12—H12A1.0000C50—H50A1.0000
C13—H13A0.9800C51—H51A0.9800
C13—H13B0.9800C51—H51B0.9800
C13—H13C0.9800C51—H51C0.9800
C14—H14A0.9800C52—H52A0.9800
C14—H14B0.9800C52—H52B0.9800
C14—H14C0.9800C52—H52C0.9800
C15—C161.410 (4)C53—O11.468 (3)
C15—C201.412 (4)C53—C54A1.519 (3)
C15—N21.436 (4)C53—C54B1.520 (3)
C16—C171.399 (5)C53—H53A0.9900
C16—C241.508 (4)C53—H53B0.9900
C17—C181.375 (6)C53—H53C0.9900
C17—H17A0.9500C53—H53D0.9900
C18—C191.368 (6)C54A—C55A1.520 (3)
C18—H18A0.9500C54A—H54A0.9900
C19—C201.397 (5)C54A—H54B0.9900
C19—H19A0.9500C55A—C561.518 (3)
C20—C211.513 (5)C55A—H55A0.9900
C21—C221.531 (5)C55A—H55B0.9900
C21—C231.532 (5)C54B—C55B1.520 (3)
C21—H21A1.0000C54B—H54C0.9900
C22—H22A0.9800C54B—H54D0.9900
C22—H22B0.9800C55B—C561.518 (3)
C22—H22C0.9800C55B—H55C0.9900
C23—H23A0.9800C55B—H55D0.9900
C23—H23B0.9800C56—O11.475 (4)
C23—H23C0.9800C56—H56A0.9900
C24—C251.531 (4)C56—H56B0.9900
C24—C261.536 (5)C56—H56C0.9900
C24—H24A1.0000C56—H56D0.9900
C25—H25A0.9800N1—Cr11.983 (2)
C25—H25B0.9800N2—Cr11.974 (2)
C25—H25C0.9800N3—Cr21.989 (2)
C26—H26A0.9800N4—Cr21.994 (2)
C26—H26B0.9800O1—Cr22.0737 (19)
C26—H26C0.9800Cl1—Cr12.3107 (8)
C27—N31.341 (4)Cl2—Cr22.3579 (8)
C27—C281.386 (4)Cl2—Cr12.4153 (9)
C27—H27A0.9500Cl3—Cr22.3730 (8)
C28—N41.338 (4)Cl3—Cr12.4110 (8)
C28—H28A0.9500Cl4—Cr22.3778 (8)
C29—C301.395 (4)Cl4—Cr12.4441 (8)
C29—C341.409 (4)C58—Cl71.742 (6)
C29—N31.449 (4)C58—Cl81.747 (5)
C30—C311.397 (5)C58—H58A0.9900
C30—C381.530 (4)C58—H58B0.9900
C31—C321.373 (4)C59—Cl101.714 (7)
C31—H31A0.9500C59—Cl91.738 (7)
C32—C331.377 (4)C59—H59A0.9900
C32—H32A0.9500C59—H59B0.9900
C33—C341.395 (4)C60—Cl121.716 (5)
C33—H33A0.9500C60—Cl111.733 (5)
C34—C351.513 (4)C60—H60A0.9900
C35—C371.525 (5)C60—H60B0.9900
C35—C361.537 (5)C61—Cl131.705 (7)
C35—H35A1.0000C61—Cl141.708 (7)
C36—H36A0.9800C61—H61A0.9900
C36—H36B0.9800C61—H61B0.9900
C36—H36C0.9800C57—Cl6A1.730 (5)
C37—H37A0.9800C57—Cl6B1.731 (5)
C37—H37B0.9800C57—Cl51.732 (4)
C37—H37C0.9800C57—H57A0.9900
C38—C401.529 (5)C57—H57B0.9900
C38—C391.532 (5)C57—H57C0.9900
C38—H38A1.0000C57—H57D0.9900
C39—H39A0.9800
N1—C1—C2117.2 (2)C45—C46—C41117.6 (3)
N1—C1—H1A121.4C45—C46—C47119.4 (3)
C2—C1—H1A121.4C41—C46—C47123.0 (3)
N2—C2—C1116.6 (3)C46—C47—C49112.3 (3)
N2—C2—H2A121.7C46—C47—C48110.5 (3)
C1—C2—H2A121.7C49—C47—C48109.6 (3)
C8—C3—C4120.4 (3)C46—C47—H47A108.1
C8—C3—N1120.7 (3)C49—C47—H47A108.1
C4—C3—N1118.9 (3)C48—C47—H47A108.1
C5—C4—C3118.4 (3)C47—C48—H48A109.5
C5—C4—C12119.4 (3)C47—C48—H48B109.5
C3—C4—C12122.2 (3)H48A—C48—H48B109.5
C6—C5—C4121.6 (3)C47—C48—H48C109.5
C6—C5—H5A119.2H48A—C48—H48C109.5
C4—C5—H5A119.2H48B—C48—H48C109.5
C7—C6—C5119.6 (3)C47—C49—H49A109.5
C7—C6—H6A120.2C47—C49—H49B109.5
C5—C6—H6A120.2H49A—C49—H49B109.5
C6—C7—C8122.0 (3)C47—C49—H49C109.5
C6—C7—H7A119.0H49A—C49—H49C109.5
C8—C7—H7A119.0H49B—C49—H49C109.5
C7—C8—C3118.0 (3)C42—C50—C51112.5 (3)
C7—C8—C9119.4 (3)C42—C50—C52110.9 (3)
C3—C8—C9122.6 (3)C51—C50—C52110.0 (3)
C8—C9—C11111.6 (3)C42—C50—H50A107.7
C8—C9—C10111.8 (4)C51—C50—H50A107.7
C11—C9—C10110.0 (3)C52—C50—H50A107.7
C8—C9—H9A107.7C50—C51—H51A109.5
C11—C9—H9A107.7C50—C51—H51B109.5
C10—C9—H9A107.7H51A—C51—H51B109.5
C9—C10—H10A109.5C50—C51—H51C109.5
C9—C10—H10B109.5H51A—C51—H51C109.5
H10A—C10—H10B109.5H51B—C51—H51C109.5
C9—C10—H10C109.5C50—C52—H52A109.5
H10A—C10—H10C109.5C50—C52—H52B109.5
H10B—C10—H10C109.5H52A—C52—H52B109.5
C9—C11—H11A109.5C50—C52—H52C109.5
C9—C11—H11B109.5H52A—C52—H52C109.5
H11A—C11—H11B109.5H52B—C52—H52C109.5
C9—C11—H11C109.5O1—C53—C54A105.0 (3)
H11A—C11—H11C109.5O1—C53—C54B104.3 (4)
H11B—C11—H11C109.5O1—C53—H53A110.8
C4—C12—C14111.3 (3)C54A—C53—H53A110.8
C4—C12—C13111.6 (3)C54B—C53—H53A89.0
C14—C12—C13111.0 (3)O1—C53—H53B110.8
C4—C12—H12A107.6C54A—C53—H53B110.8
C14—C12—H12A107.6C54B—C53—H53B130.7
C13—C12—H12A107.6H53A—C53—H53B108.8
C12—C13—H13A109.5O1—C53—H53C110.9
C12—C13—H13B109.5C54A—C53—H53C130.0
H13A—C13—H13B109.5C54B—C53—H53C110.9
C12—C13—H13C109.5H53B—C53—H53C87.9
H13A—C13—H13C109.5O1—C53—H53D110.9
H13B—C13—H13C109.5C54A—C53—H53D88.6
C12—C14—H14A109.5C54B—C53—H53D110.9
C12—C14—H14B109.5H53A—C53—H53D126.8
H14A—C14—H14B109.5H53C—C53—H53D108.9
C12—C14—H14C109.5C53—C54A—C55A102.9 (3)
H14A—C14—H14C109.5C53—C54A—H54A111.2
H14B—C14—H14C109.5C55A—C54A—H54A111.2
C16—C15—C20121.3 (3)C53—C54A—H54B111.2
C16—C15—N2118.9 (3)C55A—C54A—H54B111.2
C20—C15—N2119.8 (3)H54A—C54A—H54B109.1
C17—C16—C15117.8 (3)C56—C55A—C54A101.9 (4)
C17—C16—C24119.1 (3)C56—C55A—H55A111.4
C15—C16—C24123.1 (3)C54A—C55A—H55A111.4
C18—C17—C16121.0 (3)C56—C55A—H55B111.4
C18—C17—H17A119.5C54A—C55A—H55B111.4
C16—C17—H17A119.5H55A—C55A—H55B109.3
C19—C18—C17120.7 (3)C55B—C54B—C53102.7 (5)
C19—C18—H18A119.6C55B—C54B—H54C111.2
C17—C18—H18A119.6C53—C54B—H54C111.2
C18—C19—C20121.3 (3)C55B—C54B—H54D111.2
C18—C19—H19A119.4C53—C54B—H54D111.2
C20—C19—H19A119.4H54C—C54B—H54D109.1
C19—C20—C15117.7 (3)C56—C55B—C54B101.3 (5)
C19—C20—C21121.2 (3)C56—C55B—H55C111.5
C15—C20—C21121.0 (3)C54B—C55B—H55C111.5
C20—C21—C22109.6 (3)C56—C55B—H55D111.5
C20—C21—C23113.9 (3)C54B—C55B—H55D111.5
C22—C21—C23110.3 (3)H55C—C55B—H55D109.3
C20—C21—H21A107.6O1—C56—C55A105.2 (3)
C22—C21—H21A107.6O1—C56—C55B105.2 (4)
C23—C21—H21A107.6O1—C56—H56A110.7
C21—C22—H22A109.5C55A—C56—H56A110.7
C21—C22—H22B109.5C55B—C56—H56A87.5
H22A—C22—H22B109.5O1—C56—H56B110.7
C21—C22—H22C109.5C55A—C56—H56B110.7
H22A—C22—H22C109.5C55B—C56—H56B131.1
H22B—C22—H22C109.5H56A—C56—H56B108.8
C21—C23—H23A109.5O1—C56—H56C110.7
C21—C23—H23B109.5C55A—C56—H56C131.1
H23A—C23—H23B109.5C55B—C56—H56C110.7
C21—C23—H23C109.5H56B—C56—H56C86.5
H23A—C23—H23C109.5O1—C56—H56D110.7
H23B—C23—H23C109.5C55A—C56—H56D87.5
C16—C24—C25113.2 (3)C55B—C56—H56D110.7
C16—C24—C26110.0 (3)H56A—C56—H56D127.7
C25—C24—C26108.8 (3)H56C—C56—H56D108.8
C16—C24—H24A108.3C1—N1—C3118.7 (2)
C25—C24—H24A108.3C1—N1—Cr1109.93 (19)
C26—C24—H24A108.3C3—N1—Cr1131.32 (19)
C24—C25—H25A109.5C2—N2—C15120.3 (2)
C24—C25—H25B109.5C2—N2—Cr1110.54 (19)
H25A—C25—H25B109.5C15—N2—Cr1128.58 (18)
C24—C25—H25C109.5C27—N3—C29116.0 (2)
H25A—C25—H25C109.5C27—N3—Cr2111.96 (19)
H25B—C25—H25C109.5C29—N3—Cr2131.64 (18)
C24—C26—H26A109.5C28—N4—C41115.3 (2)
C24—C26—H26B109.5C28—N4—Cr2111.59 (18)
H26A—C26—H26B109.5C41—N4—Cr2132.33 (19)
C24—C26—H26C109.5C53—O1—C56109.0 (2)
H26A—C26—H26C109.5C53—O1—Cr2127.10 (16)
H26B—C26—H26C109.5C56—O1—Cr2123.88 (16)
N3—C27—C28116.5 (3)Cr2—Cl2—Cr181.29 (3)
N3—C27—H27A121.8Cr2—Cl3—Cr181.07 (2)
C28—C27—H27A121.8Cr2—Cl4—Cr180.30 (3)
N4—C28—C27117.2 (2)N2—Cr1—N181.95 (10)
N4—C28—H28A121.4N2—Cr1—Cl192.03 (7)
C27—C28—H28A121.4N1—Cr1—Cl190.83 (7)
C30—C29—C34120.9 (3)N2—Cr1—Cl392.11 (7)
C30—C29—N3119.0 (3)N1—Cr1—Cl397.04 (7)
C34—C29—N3120.0 (3)Cl1—Cr1—Cl3171.55 (3)
C29—C30—C31118.3 (3)N2—Cr1—Cl2172.58 (7)
C29—C30—C38123.2 (3)N1—Cr1—Cl298.48 (8)
C31—C30—C38118.5 (3)Cl1—Cr1—Cl295.36 (3)
C32—C31—C30121.6 (3)Cl3—Cr1—Cl280.48 (3)
C32—C31—H31A119.2N2—Cr1—Cl499.39 (7)
C30—C31—H31A119.2N1—Cr1—Cl4178.63 (8)
C31—C32—C33119.6 (3)Cl1—Cr1—Cl488.84 (3)
C31—C32—H32A120.2Cl3—Cr1—Cl483.22 (3)
C33—C32—H32A120.2Cl2—Cr1—Cl480.24 (3)
C32—C33—C34121.4 (3)N3—Cr2—N481.34 (10)
C32—C33—H33A119.3N3—Cr2—O193.49 (9)
C34—C33—H33A119.3N4—Cr2—O193.29 (8)
C33—C34—C29118.2 (3)N3—Cr2—Cl296.39 (7)
C33—C34—C35119.6 (3)N4—Cr2—Cl295.80 (7)
C29—C34—C35122.1 (3)O1—Cr2—Cl2167.46 (6)
C34—C35—C37112.6 (3)N3—Cr2—Cl395.48 (7)
C34—C35—C36109.9 (3)N4—Cr2—Cl3176.21 (8)
C37—C35—C36110.7 (3)O1—Cr2—Cl388.96 (6)
C34—C35—H35A107.8Cl2—Cr2—Cl382.45 (3)
C37—C35—H35A107.8N3—Cr2—Cl4178.65 (7)
C36—C35—H35A107.8N4—Cr2—Cl497.66 (7)
C35—C36—H36A109.5O1—Cr2—Cl487.47 (6)
C35—C36—H36B109.5Cl2—Cr2—Cl482.78 (3)
H36A—C36—H36B109.5Cl3—Cr2—Cl485.48 (3)
C35—C36—H36C109.5Cl7—C58—Cl8112.1 (3)
H36A—C36—H36C109.5Cl7—C58—H58A109.2
H36B—C36—H36C109.5Cl8—C58—H58A109.2
C35—C37—H37A109.5Cl7—C58—H58B109.2
C35—C37—H37B109.5Cl8—C58—H58B109.2
H37A—C37—H37B109.5H58A—C58—H58B107.9
C35—C37—H37C109.5Cl10—C59—Cl9110.9 (3)
H37A—C37—H37C109.5Cl10—C59—H59A109.5
H37B—C37—H37C109.5Cl9—C59—H59A109.5
C40—C38—C30112.0 (3)Cl10—C59—H59B109.5
C40—C38—C39110.4 (3)Cl9—C59—H59B109.5
C30—C38—C39110.9 (3)H59A—C59—H59B108.0
C40—C38—H38A107.8Cl12—C60—Cl11112.0 (3)
C30—C38—H38A107.8Cl12—C60—H60A109.2
C39—C38—H38A107.8Cl11—C60—H60A109.2
C38—C39—H39A109.5Cl12—C60—H60B109.2
C38—C39—H39B109.5Cl11—C60—H60B109.2
H39A—C39—H39B109.5H60A—C60—H60B107.9
C38—C39—H39C109.5Cl13—C61—Cl14117.7 (5)
H39A—C39—H39C109.5Cl13—C61—H61A107.9
H39B—C39—H39C109.5Cl14—C61—H61A107.9
C38—C40—H40A109.5Cl13—C61—H61B107.9
C38—C40—H40B109.5Cl14—C61—H61B107.9
H40A—C40—H40B109.5H61A—C61—H61B107.2
C38—C40—H40C109.5Cl6A—C57—Cl5112.5 (5)
H40A—C40—H40C109.5Cl6B—C57—Cl5114.1 (5)
H40B—C40—H40C109.5Cl6A—C57—H57A109.1
C46—C41—C42121.6 (3)Cl6B—C57—H57A90.2
C46—C41—N4120.6 (3)Cl5—C57—H57A109.1
C42—C41—N4117.8 (3)Cl6A—C57—H57B109.1
C43—C42—C41117.8 (3)Cl6B—C57—H57B123.9
C43—C42—C50118.7 (3)Cl5—C57—H57B109.1
C41—C42—C50123.5 (3)H57A—C57—H57B107.8
C44—C43—C42121.2 (3)Cl6A—C57—H57C125.5
C44—C43—H43A119.4Cl6B—C57—H57C108.7
C42—C43—H43A119.4Cl5—C57—H57C108.7
C43—C44—C45120.3 (3)H57B—C57—H57C88.6
C43—C44—H44A119.8Cl6A—C57—H57D91.2
C45—C44—H44A119.8Cl6B—C57—H57D108.7
C44—C45—C46121.4 (3)Cl5—C57—H57D108.7
C44—C45—H45A119.3H57A—C57—H57D125.0
C46—C45—H45A119.3H57C—C57—H57D107.6
  5 in total

1.  The shortest metal-metal bond yet: molecular and electronic structure of a dinuclear chromium diazadiene complex.

Authors:  Kevin A Kreisel; Glenn P A Yap; Olga Dmitrenko; Clark R Landis; Klaus H Theopold
Journal:  J Am Chem Soc       Date:  2007-10-30       Impact factor: 15.419

2.  A short history of SHELX.

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

Review 3.  Ultrashort metal-metal distances and extreme bond orders.

Authors:  Frank R Wagner; Awal Noor; Rhett Kempe
Journal:  Nat Chem       Date:  2009-09-23       Impact factor: 24.427

4.  Synthesis, characterization, and electronic structure of diimine complexes of chromium.

Authors:  Kevin A Kreisel; Glenn P A Yap; Klaus H Theopold
Journal:  Inorg Chem       Date:  2008-04-29       Impact factor: 5.165

5.  Diacetonitrile[N,N'-bis(2,6-diisopropyl-phenyl)ethane-1,2-diimine]dichloridochromium(II) acetonitrile solvate.

Authors:  Stephan Peitz; Normen Peulecke; Bernd H Müller; Anke Spannenberg; Uwe Rosenthal
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-10-10
  5 in total
  1 in total

1.  Bis[μ-N,N'-bis(2,6-diisopropylphenyl)ethene-1,2-diamido]-1,4(η);1:2κN:N;3:4κN:N-bis(diethyl ether)-1κO,4κO-di-μ-hydrido-2:3κH:H-2,3-dichromium(II)-1,4-dilithium(I) pentane hemisolvate.

Authors:  Stephan Peitz; Normen Peulecke; Bernd H Müller; Anke Spannenberg; Uwe Rosenthal
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-02-13
  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.