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The title compound, mer-[CrCl3(C15H11N3)]·(CH3)2SO, adopts a distorted octa­hedral configuration about the CrIII atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806050045/ng2161sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806050045/ng2161Isup2.hkl
Contains datablock I

CCDC reference: 633931

Key indicators

  • Single-crystal X-ray study
  • T = 101 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.029
  • wR factor = 0.072
  • Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 500 Ang. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 500 Deg.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker, 2004); program(s) used to solve structure: SHELXL97 (Sheldrick, 1997); program(s) used to refine structure: SIR97 (Altomare et al., 1999); molecular graphics: DIAMOND (Brandenburg & Putz, 2004 or 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

mer-Trichloro(2,2',2''-terpyridine)chromium(III) dimethyl sulfoxide solvate top
Crystal data top
[CrCl3(C15H11N3)]·C2H6OSZ = 2
Mr = 469.75F(000) = 478
Triclinic, P1Dx = 1.568 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 8.818 (5) ÅCell parameters from 5417 reflections
b = 10.672 (5) Åθ = 2.3–25.7°
c = 10.749 (5) ŵ = 1.09 mm1
α = 95.501 (5)°T = 101 K
β = 91.029 (5)°Plate, green
γ = 98.580 (5)°0.22 × 0.21 × 0.04 mm
V = 995.1 (9) Å3
Data collection top
Bruker X8 APEXII 4K Kappa CCD
diffractometer
4262 reflections with I > 2σ(I)
Detector resolution: 512 pixels mm-1Rint = 0.027
ω and φ scansθmax = 28.4°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
h = 1111
Tmin = 0.799, Tmax = 0.962k = 1413
13304 measured reflectionsl = 1414
4966 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.029 w = 1/[σ2(Fo2) + (0.0289P)2 + 0.5329P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.072(Δ/σ)max = 0.001
S = 1.04Δρmax = 0.40 e Å3
4966 reflectionsΔρmin = 0.42 e Å3
235 parameters
Special details top

Experimental. The intensity data was collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 20 s/frame. A total of 1264 frames were collected with a frame width of 0.5° covering up to θ = 28.36° with 99.4% completeness accomplished.

IR ν(C—N): 1316 cm-1, ν(C C): 1600 cm-1 UV–Vis (DMSO) λmax (nm) [ε (M-1cm-1)]: 602?(160), 447?(178), 417 ?(239).

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cr10.31658 (3)0.22951 (2)0.79530 (2)0.01091 (7)
Cl10.22090 (4)0.20840 (4)0.99415 (4)0.01575 (9)
Cl20.29478 (5)0.44177 (4)0.81421 (4)0.01910 (10)
Cl30.42210 (5)0.23308 (4)0.59853 (4)0.01627 (9)
N10.10464 (15)0.14964 (13)0.71324 (12)0.0118 (3)
N20.33217 (15)0.04445 (13)0.78285 (12)0.0108 (3)
N30.53542 (15)0.23265 (14)0.87002 (13)0.0134 (3)
C10.3380 (2)0.40281 (19)0.30294 (18)0.0233 (4)
H10.31230.36110.21840.035*
H20.36380.340.35740.035*
H30.4260.47030.30020.035*
C20.2620 (2)0.53508 (18)0.51085 (17)0.0204 (4)
H40.1880.57780.55920.031*
H50.35340.59670.49880.031*
H60.29130.46640.55610.031*
C110.00496 (19)0.21352 (17)0.67530 (15)0.0148 (3)
H110.01340.3040.68420.018*
C120.14512 (19)0.15090 (18)0.62315 (15)0.0168 (3)
H120.22120.19790.59680.02*
C130.17133 (19)0.01889 (17)0.61041 (15)0.0165 (3)
H130.26650.02550.5760.02*
C140.05834 (18)0.04815 (17)0.64797 (15)0.0142 (3)
H140.07470.13860.63940.017*
C150.07948 (18)0.01980 (16)0.69845 (14)0.0118 (3)
C210.21143 (18)0.04047 (16)0.73625 (14)0.0120 (3)
C220.21982 (19)0.16959 (16)0.72502 (15)0.0152 (3)
H220.13470.230.69270.018*
C230.3564 (2)0.20895 (17)0.76234 (16)0.0167 (3)
H230.36490.2970.75510.02*
C240.47994 (19)0.11972 (17)0.80999 (15)0.0155 (3)
H240.57330.14580.83520.019*
C250.46398 (18)0.00823 (16)0.82001 (14)0.0119 (3)
C310.58044 (18)0.11633 (16)0.87010 (15)0.0131 (3)
C320.72498 (19)0.10266 (18)0.91510 (15)0.0165 (3)
H310.75420.02060.9160.02*
C330.82601 (19)0.21105 (19)0.95880 (16)0.0197 (4)
H320.92610.20410.98890.024*
C340.7798 (2)0.32905 (19)0.95810 (16)0.0204 (4)
H330.84790.40410.98730.024*
C350.63283 (19)0.33666 (18)0.91420 (16)0.0177 (4)
H340.60040.41780.91550.021*
O10.05939 (15)0.35917 (13)0.38844 (14)0.0288 (3)
S10.17738 (5)0.47014 (4)0.36251 (4)0.01838 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.01000 (13)0.01000 (14)0.01206 (13)0.00050 (10)0.00211 (9)0.00023 (10)
Cl10.01276 (18)0.0224 (2)0.01247 (18)0.00490 (15)0.00096 (14)0.00041 (15)
Cl20.0235 (2)0.0113 (2)0.0220 (2)0.00283 (16)0.00179 (16)0.00078 (15)
Cl30.01678 (19)0.0171 (2)0.01427 (19)0.00018 (15)0.00109 (14)0.00230 (15)
N10.0116 (6)0.0121 (7)0.0114 (6)0.0012 (5)0.0007 (5)0.0008 (5)
N20.0099 (6)0.0124 (7)0.0096 (6)0.0011 (5)0.0003 (5)0.0002 (5)
N30.0109 (6)0.0157 (7)0.0127 (7)0.0005 (5)0.0007 (5)0.0002 (5)
C10.0222 (9)0.0253 (10)0.0223 (9)0.0060 (8)0.0028 (7)0.0024 (8)
C20.0185 (9)0.0187 (9)0.0215 (9)0.0014 (7)0.0009 (7)0.0036 (7)
C110.0157 (8)0.0157 (8)0.0129 (8)0.0032 (7)0.0009 (6)0.0012 (6)
C120.0140 (8)0.0233 (9)0.0140 (8)0.0060 (7)0.0022 (6)0.0021 (7)
C130.0122 (8)0.0220 (9)0.0138 (8)0.0001 (7)0.0012 (6)0.0016 (7)
C140.0135 (8)0.0148 (8)0.0127 (8)0.0009 (6)0.0002 (6)0.0018 (6)
C150.0121 (7)0.0129 (8)0.0098 (7)0.0012 (6)0.0002 (6)0.0007 (6)
C210.0105 (7)0.0144 (8)0.0106 (7)0.0004 (6)0.0006 (6)0.0008 (6)
C220.0159 (8)0.0129 (8)0.0157 (8)0.0002 (6)0.0008 (6)0.0004 (6)
C230.0214 (9)0.0121 (8)0.0168 (8)0.0043 (7)0.0003 (6)0.0001 (6)
C240.0147 (8)0.0187 (9)0.0143 (8)0.0069 (7)0.0009 (6)0.0010 (6)
C250.0113 (7)0.0154 (8)0.0088 (7)0.0025 (6)0.0007 (5)0.0000 (6)
C310.0106 (7)0.0179 (9)0.0105 (7)0.0016 (6)0.0006 (6)0.0003 (6)
C320.0130 (8)0.0227 (9)0.0139 (8)0.0039 (7)0.0016 (6)0.0002 (7)
C330.0094 (8)0.0330 (11)0.0157 (8)0.0019 (7)0.0008 (6)0.0008 (7)
C340.0133 (8)0.0256 (10)0.0185 (9)0.0056 (7)0.0010 (6)0.0035 (7)
C350.0161 (8)0.0171 (9)0.0178 (8)0.0021 (7)0.0006 (6)0.0011 (7)
O10.0149 (6)0.0177 (7)0.0498 (9)0.0038 (5)0.0011 (6)0.0064 (6)
S10.0151 (2)0.0149 (2)0.0243 (2)0.00200 (16)0.00522 (16)0.00089 (17)
Geometric parameters (Å, º) top
Cr1—N21.9921 (17)C12—H120.95
Cr1—N32.0712 (17)C13—C141.386 (3)
Cr1—N12.0782 (16)C13—H130.95
Cr1—Cl22.2919 (12)C14—C151.391 (2)
Cr1—Cl32.3272 (10)C14—H140.95
Cr1—Cl12.3306 (11)C15—C211.479 (2)
N1—C111.342 (2)C21—C221.385 (2)
N1—C151.363 (2)C22—C231.398 (2)
N2—C251.344 (2)C22—H220.95
N2—C211.346 (2)C23—C241.390 (2)
N3—C351.340 (2)C23—H230.95
N3—C311.359 (2)C24—C251.388 (3)
C1—S11.783 (2)C24—H240.95
C1—H10.98C25—C311.477 (2)
C1—H20.98C31—C321.388 (2)
C1—H30.98C32—C331.388 (3)
C2—S11.7808 (19)C32—H310.95
C2—H40.98C33—C341.381 (3)
C2—H50.98C33—H320.95
C2—H60.98C34—C351.388 (3)
C11—C121.395 (2)C34—H330.95
C11—H110.95C35—H340.95
C12—C131.386 (3)O1—S11.5063 (15)
N2—Cr1—N378.61 (6)C14—C13—C12119.85 (16)
N2—Cr1—N178.42 (6)C14—C13—H13120.1
N3—Cr1—N1157.02 (6)C12—C13—H13120.1
N2—Cr1—Cl2178.48 (4)C13—C14—C15118.62 (16)
N3—Cr1—Cl2101.70 (4)C13—C14—H14120.7
N1—Cr1—Cl2101.28 (5)C15—C14—H14120.7
N2—Cr1—Cl387.32 (4)N1—C15—C14121.70 (15)
N3—Cr1—Cl388.26 (5)N1—C15—C21114.51 (14)
N1—Cr1—Cl390.03 (5)C14—C15—C21123.76 (16)
Cl2—Cr1—Cl394.174 (19)N2—C21—C22120.40 (15)
N2—Cr1—Cl187.61 (4)N2—C21—C15113.11 (15)
N3—Cr1—Cl188.83 (5)C22—C21—C15126.47 (14)
N1—Cr1—Cl190.86 (5)C21—C22—C23118.44 (15)
Cl2—Cr1—Cl190.90 (2)C21—C22—H22120.8
Cl3—Cr1—Cl1174.57 (2)C23—C22—H22120.8
C11—N1—C15119.13 (14)C24—C23—C22120.27 (17)
C11—N1—Cr1126.20 (12)C24—C23—H23119.9
C15—N1—Cr1114.66 (11)C22—C23—H23119.9
C25—N2—C21121.95 (15)C25—C24—C23118.58 (16)
C25—N2—Cr1118.86 (11)C25—C24—H24120.7
C21—N2—Cr1119.19 (11)C23—C24—H24120.7
C35—N3—C31119.28 (15)N2—C25—C24120.36 (15)
C35—N3—Cr1126.13 (13)N2—C25—C31113.10 (15)
C31—N3—Cr1114.58 (11)C24—C25—C31126.55 (15)
S1—C1—H1109.5N3—C31—C32121.53 (15)
S1—C1—H2109.5N3—C31—C25114.80 (14)
H1—C1—H2109.5C32—C31—C25123.66 (16)
S1—C1—H3109.5C33—C32—C31118.79 (18)
H1—C1—H3109.5C33—C32—H31120.6
H2—C1—H3109.5C31—C32—H31120.6
S1—C2—H4109.5C34—C33—C32119.41 (17)
S1—C2—H5109.5C34—C33—H32120.3
H4—C2—H5109.5C32—C33—H32120.3
S1—C2—H6109.5C33—C34—C35119.23 (17)
H4—C2—H6109.5C33—C34—H33120.4
H5—C2—H6109.5C35—C34—H33120.4
N1—C11—C12121.88 (16)N3—C35—C34121.74 (18)
N1—C11—H11119.1N3—C35—H34119.1
C12—C11—H11119.1C34—C35—H34119.1
C13—C12—C11118.80 (16)O1—S1—C2105.68 (9)
C13—C12—H12120.6O1—S1—C1105.87 (10)
C11—C12—H12120.6C2—S1—C197.38 (9)
N2—Cr1—N1—C11177.01 (14)Cr1—N1—C15—C213.64 (17)
N3—Cr1—N1—C11175.38 (13)C13—C14—C15—N10.9 (2)
Cl2—Cr1—N1—C114.52 (13)C13—C14—C15—C21176.93 (15)
Cl3—Cr1—N1—C1189.75 (13)C25—N2—C21—C220.1 (2)
Cl1—Cr1—N1—C1195.61 (13)Cr1—N2—C21—C22179.16 (12)
N2—Cr1—N1—C153.03 (11)C25—N2—C21—C15178.66 (13)
N3—Cr1—N1—C154.7 (2)Cr1—N2—C21—C150.55 (17)
Cl2—Cr1—N1—C15175.44 (10)N1—C15—C21—N22.10 (19)
Cl3—Cr1—N1—C1590.29 (11)C14—C15—C21—N2179.89 (14)
Cl1—Cr1—N1—C1584.35 (11)N1—C15—C21—C22176.40 (15)
N3—Cr1—N2—C252.04 (11)C14—C15—C21—C221.6 (3)
N1—Cr1—N2—C25177.32 (12)N2—C21—C22—C230.4 (2)
Cl3—Cr1—N2—C2586.73 (11)C15—C21—C22—C23177.99 (15)
Cl1—Cr1—N2—C2591.32 (11)C21—C22—C23—C240.3 (2)
N3—Cr1—N2—C21178.73 (12)C22—C23—C24—C250.3 (2)
N1—Cr1—N2—C211.92 (11)C21—N2—C25—C240.7 (2)
Cl3—Cr1—N2—C2192.50 (12)Cr1—N2—C25—C24178.54 (12)
Cl1—Cr1—N2—C2189.45 (12)C21—N2—C25—C31178.99 (13)
N2—Cr1—N3—C35179.43 (14)Cr1—N2—C25—C311.79 (17)
N1—Cr1—N3—C35178.94 (13)C23—C24—C25—N20.8 (2)
Cl2—Cr1—N3—C350.95 (14)C23—C24—C25—C31178.84 (15)
Cl3—Cr1—N3—C3592.95 (13)C35—N3—C31—C320.1 (2)
Cl1—Cr1—N3—C3591.63 (13)Cr1—N3—C31—C32178.89 (12)
N2—Cr1—N3—C311.89 (11)C35—N3—C31—C25179.69 (14)
N1—Cr1—N3—C310.3 (2)Cr1—N3—C31—C251.53 (17)
Cl2—Cr1—N3—C31179.63 (10)N2—C25—C31—N30.1 (2)
Cl3—Cr1—N3—C3185.73 (11)C24—C25—C31—N3179.73 (15)
Cl1—Cr1—N3—C3189.69 (11)N2—C25—C31—C32179.48 (14)
C15—N1—C11—C121.2 (2)C24—C25—C31—C320.2 (3)
Cr1—N1—C11—C12178.79 (12)N3—C31—C32—C331.1 (2)
N1—C11—C12—C130.0 (2)C25—C31—C32—C33179.32 (15)
C11—C12—C13—C140.7 (2)C31—C32—C33—C340.9 (2)
C12—C13—C14—C150.3 (2)C32—C33—C34—C350.3 (3)
C11—N1—C15—C141.7 (2)C31—N3—C35—C341.2 (2)
Cr1—N1—C15—C14178.31 (12)Cr1—N3—C35—C34177.45 (12)
C11—N1—C15—C21176.40 (13)C33—C34—C35—N31.4 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C1—H1···Cl1i0.982.813.782 (2)171
C2—H4···O1ii0.982.443.363 (3)158
C2—H5···Cl3iii0.982.773.726 (2)165
C14—H14···O1iv0.952.373.303 (3)168
C22—H22···O1iv0.952.153.094 (2)177
C24—H24···Cl1v0.952.753.635 (2)155
C32—H31···Cl1v0.952.753.644 (2)157
C33—H32···Cl1vi0.952.593.501 (3)160
Symmetry codes: (i) x, y, z1; (ii) x, y+1, z+1; (iii) x+1, y+1, z+1; (iv) x, y, z+1; (v) x+1, y, z+2; (vi) x+1, y, z.
 

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