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In the title complex, [InCl3(C15H11N3)], the mutually trans bond lengths In—N [2.2438 (16) Å] and In—Cl [2.4080 (5) Å] are shorter than the other In—N and In—Cl bonds (each trans to their own kind). This trans influence was observed earlier in d10 metal complexes of 2,6-di-2-pyridyl­pyridine. The crystal structure of (I) is stabilized by extensive intermolecular C—H...Cl hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803024401/cv6241sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803024401/cv6241Isup2.hkl
Contains datablock I

CCDC reference: 227742

Key indicators

  • Single-crystal X-ray study
  • T = 103 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.023
  • wR factor = 0.058
  • Data-to-parameter ratio = 19.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.98
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.568 0.746 Tmin and Tmax expected: 0.469 0.746 RR = 1.212 Please check that your absorption correction is appropriate. PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.23 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 CL1 -IN -N1A -C1A -119.50 0.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 CL1 -IN -N1A -C5A 60.60 0.50 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 11
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001; Sheldrick, 1999); program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
[InCl3(C15H11N3)]F(000) = 888
Mr = 454.44Dx = 1.862 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 8.4662 (6) ÅCell parameters from 5463 reflections
b = 14.1130 (9) Åθ = 5.1–56.6°
c = 14.1329 (10) ŵ = 1.95 mm1
β = 106.253 (1)°T = 103 K
V = 1621.16 (19) Å3Triangular, pale yellow
Z = 40.40 × 0.35 × 0.15 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3965 independent reflections
Radiation source: fine-focus sealed tube3696 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.040
φ and ω scansθmax = 28.3°, θmin = 2.1°
Absorption correction: multi-scan
Sheldrick, 1999
h = 1011
Tmin = 0.568, Tmax = 0.746k = 1818
12733 measured reflectionsl = 1718
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.024H-atom parameters constrained
wR(F2) = 0.058 w = 1/[σ2(Fo2) + (0.0247P)2 + 1.37P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max = 0.001
3965 reflectionsΔρmax = 0.42 e Å3
200 parametersΔρmin = 0.38 e Å3
0 restraintsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0014 (3)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
In0.543243 (17)0.872252 (9)0.215572 (10)0.01404 (6)
Cl10.69934 (7)0.85070 (4)0.09854 (4)0.02611 (12)
Cl20.27739 (7)0.84212 (4)0.09132 (4)0.02536 (12)
Cl30.80277 (6)0.90645 (3)0.34984 (4)0.01870 (10)
N1A0.4191 (2)0.90207 (12)0.33339 (12)0.0149 (3)
N1B0.5116 (2)0.73149 (12)0.28685 (12)0.0155 (3)
N1C0.4900 (2)1.03001 (12)0.21271 (13)0.0180 (3)
C1A0.3863 (2)0.82971 (14)0.38596 (15)0.0160 (4)
C2A0.3049 (3)0.84566 (16)0.45793 (16)0.0208 (4)
H2AA0.28110.79480.49580.025*
C3A0.2598 (3)0.93803 (17)0.47258 (16)0.0239 (4)
H3AA0.20160.95040.51980.029*
C4A0.2986 (3)1.01213 (16)0.41911 (16)0.0213 (4)
H4AA0.27021.07540.43030.026*
C5A0.3802 (2)0.99196 (14)0.34836 (15)0.0176 (4)
C1B0.4391 (2)0.73431 (14)0.36101 (14)0.0158 (4)
C2B0.4107 (3)0.65178 (15)0.40738 (15)0.0192 (4)
H2BA0.36190.65460.46020.023*
C3B0.4544 (3)0.56512 (15)0.37562 (16)0.0204 (4)
H3BA0.43450.50800.40600.024*
C4B0.5275 (3)0.56261 (15)0.29921 (16)0.0211 (4)
H4BA0.55810.50410.27620.025*
C5B0.5547 (3)0.64758 (15)0.25739 (16)0.0189 (4)
H5BA0.60610.64630.20560.023*
C1C0.4312 (2)1.06403 (15)0.28604 (15)0.0179 (4)
C2C0.4221 (3)1.16098 (15)0.30102 (17)0.0225 (4)
H2CA0.38181.18450.35280.027*
C3C0.4732 (3)1.22313 (16)0.23875 (18)0.0269 (5)
H3CA0.47121.28960.24910.032*
C4C0.5269 (3)1.18761 (16)0.16155 (18)0.0252 (5)
H4CA0.55791.22910.11690.030*
C5C0.5341 (3)1.09022 (15)0.15115 (17)0.0215 (4)
H5CA0.57131.06530.09880.026*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
In0.01680 (9)0.01274 (9)0.01395 (8)0.00030 (5)0.00656 (6)0.00010 (5)
Cl10.0287 (3)0.0349 (3)0.0189 (3)0.0036 (2)0.0134 (2)0.0024 (2)
Cl20.0226 (3)0.0260 (3)0.0228 (3)0.0025 (2)0.0012 (2)0.0012 (2)
Cl30.0182 (2)0.0181 (2)0.0195 (2)0.00057 (17)0.00466 (18)0.00388 (17)
N1A0.0142 (8)0.0147 (8)0.0157 (8)0.0010 (6)0.0038 (6)0.0011 (6)
N1B0.0153 (8)0.0158 (8)0.0157 (8)0.0004 (6)0.0048 (6)0.0005 (6)
N1C0.0173 (8)0.0159 (8)0.0200 (9)0.0003 (6)0.0037 (7)0.0018 (6)
C1A0.0137 (9)0.0183 (10)0.0153 (9)0.0009 (7)0.0031 (7)0.0012 (7)
C2A0.0207 (10)0.0257 (10)0.0164 (10)0.0027 (8)0.0061 (8)0.0028 (8)
C3A0.0217 (10)0.0325 (12)0.0192 (10)0.0003 (9)0.0083 (8)0.0086 (9)
C4A0.0201 (10)0.0222 (10)0.0209 (10)0.0033 (8)0.0044 (8)0.0079 (8)
C5A0.0149 (9)0.0183 (9)0.0173 (10)0.0013 (7)0.0007 (7)0.0037 (7)
C1B0.0144 (9)0.0191 (9)0.0137 (9)0.0001 (7)0.0038 (7)0.0002 (7)
C2B0.0181 (10)0.0220 (10)0.0169 (10)0.0021 (8)0.0040 (8)0.0024 (8)
C3B0.0199 (10)0.0176 (10)0.0212 (10)0.0020 (8)0.0017 (8)0.0049 (8)
C4B0.0199 (10)0.0153 (9)0.0264 (11)0.0012 (7)0.0037 (8)0.0012 (8)
C5B0.0192 (10)0.0178 (9)0.0208 (10)0.0005 (7)0.0075 (8)0.0029 (8)
C1C0.0153 (9)0.0170 (10)0.0180 (10)0.0018 (7)0.0008 (7)0.0010 (7)
C2C0.0202 (10)0.0167 (10)0.0255 (11)0.0029 (8)0.0022 (8)0.0040 (8)
C3C0.0232 (11)0.0146 (10)0.0352 (13)0.0007 (8)0.0049 (9)0.0006 (9)
C4C0.0217 (11)0.0178 (10)0.0315 (12)0.0021 (8)0.0001 (9)0.0062 (8)
C5C0.0200 (10)0.0174 (10)0.0260 (11)0.0009 (8)0.0044 (8)0.0037 (8)
Geometric parameters (Å, º) top
In—N1A2.2438 (16)C4A—H4AA0.9500
In—N1C2.2697 (17)C5A—C1C1.486 (3)
In—N1B2.2769 (17)C1B—C2B1.390 (3)
In—Cl12.4080 (5)C2B—C3B1.388 (3)
In—Cl22.4735 (6)C2B—H2BA0.9500
In—Cl32.5155 (5)C3B—C4B1.387 (3)
N1A—C1A1.337 (3)C3B—H3BA0.9500
N1A—C5A1.342 (3)C4B—C5B1.384 (3)
N1B—C5B1.339 (3)C4B—H4BA0.9500
N1B—C1B1.356 (2)C5B—H5BA0.9500
N1C—C5C1.341 (3)C1C—C2C1.390 (3)
N1C—C1C1.357 (3)C2C—C3C1.394 (3)
C1A—C2A1.397 (3)C2C—H2CA0.9500
C1A—C1B1.492 (3)C3C—C4C1.388 (4)
C2A—C3A1.390 (3)C3C—H3CA0.9500
C2A—H2AA0.9500C4C—C5C1.385 (3)
C3A—C4A1.383 (3)C4C—H4CA0.9500
C3A—H3AA0.9500C5C—H5CA0.9500
C4A—C5A1.395 (3)
N1A—In—N1C72.38 (6)C5A—C4A—H4AA120.7
N1A—In—N1B72.41 (6)N1A—C5A—C4A119.9 (2)
N1C—In—N1B144.73 (6)N1A—C5A—C1C115.39 (18)
N1A—In—Cl1174.05 (5)C4A—C5A—C1C124.72 (19)
N1C—In—Cl1104.84 (5)N1B—C1B—C2B121.02 (19)
N1B—In—Cl1110.41 (4)N1B—C1B—C1A116.09 (17)
N1A—In—Cl292.11 (4)C2B—C1B—C1A122.83 (18)
N1C—In—Cl291.11 (5)C3B—C2B—C1B119.27 (19)
N1B—In—Cl288.15 (5)C3B—C2B—H2BA120.4
Cl1—In—Cl293.21 (2)C1B—C2B—H2BA120.4
N1A—In—Cl384.03 (4)C4B—C3B—C2B119.45 (19)
N1C—In—Cl387.27 (5)C4B—C3B—H3BA120.3
N1B—In—Cl391.13 (4)C2B—C3B—H3BA120.3
Cl1—In—Cl390.629 (19)C5B—C4B—C3B118.3 (2)
Cl2—In—Cl3176.109 (18)C5B—C4B—H4BA120.9
C1A—N1A—C5A122.43 (18)C3B—C4B—H4BA120.9
C1A—N1A—In118.84 (13)N1B—C5B—C4B122.74 (19)
C5A—N1A—In118.72 (14)N1B—C5B—H5BA118.6
C5B—N1B—C1B119.22 (18)C4B—C5B—H5BA118.6
C5B—N1B—In123.91 (13)N1C—C1C—C2C120.82 (19)
C1B—N1B—In116.82 (13)N1C—C1C—C5A116.10 (18)
C5C—N1C—C1C119.95 (18)C2C—C1C—C5A123.07 (19)
C5C—N1C—In122.89 (14)C1C—C2C—C3C118.9 (2)
C1C—N1C—In116.54 (13)C1C—C2C—H2CA120.6
N1A—C1A—C2A120.19 (19)C3C—C2C—H2CA120.6
N1A—C1A—C1B115.82 (17)C4C—C3C—C2C119.8 (2)
C2A—C1A—C1B123.98 (19)C4C—C3C—H3CA120.1
C3A—C2A—C1A118.1 (2)C2C—C3C—H3CA120.1
C3A—C2A—H2AA120.9C5C—C4C—C3C118.4 (2)
C1A—C2A—H2AA120.9C5C—C4C—H4CA120.8
C4A—C3A—C2A120.70 (19)C3C—C4C—H4CA120.8
C4A—C3A—H3AA119.6N1C—C5C—C4C122.1 (2)
C2A—C3A—H3AA119.6N1C—C5C—H5CA119.0
C3A—C4A—C5A118.6 (2)C4C—C5C—H5CA119.0
C3A—C4A—H4AA120.7
N1C—In—N1A—C1A177.63 (16)C2A—C3A—C4A—C5A1.6 (3)
N1B—In—N1A—C1A0.26 (14)C1A—N1A—C5A—C4A1.8 (3)
Cl1—In—N1A—C1A119.5 (4)In—N1A—C5A—C4A178.08 (15)
Cl2—In—N1A—C1A87.13 (14)C1A—N1A—C5A—C1C177.75 (17)
Cl3—In—N1A—C1A93.35 (14)In—N1A—C5A—C1C2.3 (2)
N1C—In—N1A—C5A2.28 (14)C3A—C4A—C5A—N1A0.1 (3)
N1B—In—N1A—C5A179.84 (16)C3A—C4A—C5A—C1C179.41 (19)
Cl1—In—N1A—C5A60.6 (5)C5B—N1B—C1B—C2B0.7 (3)
Cl2—In—N1A—C5A92.77 (14)In—N1B—C1B—C2B178.37 (15)
Cl3—In—N1A—C5A86.75 (14)C5B—N1B—C1B—C1A176.75 (18)
N1A—In—N1B—C5B177.14 (18)In—N1B—C1B—C1A0.9 (2)
N1C—In—N1B—C5B173.65 (15)N1A—C1A—C1B—N1B1.1 (3)
Cl1—In—N1B—C5B8.40 (17)C2A—C1A—C1B—N1B177.83 (19)
Cl2—In—N1B—C5B84.34 (16)N1A—C1A—C1B—C2B178.54 (19)
Cl3—In—N1B—C5B99.49 (16)C2A—C1A—C1B—C2B0.4 (3)
N1A—In—N1B—C1B0.37 (14)N1B—C1B—C2B—C3B1.4 (3)
N1C—In—N1B—C1B3.9 (2)C1A—C1B—C2B—C3B175.96 (19)
Cl1—In—N1B—C1B174.09 (13)C1B—C2B—C3B—C4B0.9 (3)
Cl2—In—N1B—C1B93.17 (14)C2B—C3B—C4B—C5B0.2 (3)
Cl3—In—N1B—C1B83.00 (14)C1B—N1B—C5B—C4B0.4 (3)
N1A—In—N1C—C5C178.08 (18)In—N1B—C5B—C4B177.08 (16)
N1B—In—N1C—C5C178.42 (14)C3B—C4B—C5B—N1B0.8 (3)
Cl1—In—N1C—C5C3.56 (17)C5C—N1C—C1C—C2C2.7 (3)
Cl2—In—N1C—C5C90.05 (16)In—N1C—C1C—C2C168.61 (15)
Cl3—In—N1C—C5C93.48 (16)C5C—N1C—C1C—C5A177.97 (18)
N1A—In—N1C—C1C7.08 (14)In—N1C—C1C—C5A10.8 (2)
N1B—In—N1C—C1C10.6 (2)N1A—C5A—C1C—N1C8.7 (3)
Cl1—In—N1C—C1C167.44 (13)C4A—C5A—C1C—N1C171.74 (19)
Cl2—In—N1C—C1C98.95 (14)N1A—C5A—C1C—C2C170.65 (19)
Cl3—In—N1C—C1C77.51 (14)C4A—C5A—C1C—C2C8.9 (3)
C5A—N1A—C1A—C2A1.7 (3)N1C—C1C—C2C—C3C0.6 (3)
In—N1A—C1A—C2A178.19 (15)C5A—C1C—C2C—C3C179.90 (19)
C5A—N1A—C1A—C1B179.31 (18)C1C—C2C—C3C—C4C2.0 (3)
In—N1A—C1A—C1B0.8 (2)C2C—C3C—C4C—C5C2.5 (3)
N1A—C1A—C2A—C3A0.1 (3)C1C—N1C—C5C—C4C2.2 (3)
C1B—C1A—C2A—C3A178.80 (19)In—N1C—C5C—C4C168.52 (16)
C1A—C2A—C3A—C4A1.7 (3)C3C—C4C—C5C—N1C0.4 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2A—H2AA···Cl1i0.952.713.664 (2)178
C2B—H2BA···Cl1i0.952.693.634 (2)174
C2C—H2CA···Cl2ii0.952.833.625 (2)142
C3A—H3AA···Cl3iii0.952.743.484 (2)136
C4B—H4BA···Cl3iv0.952.763.613 (2)149
C4C—H4CA···Cl3v0.952.753.432 (2)129
Symmetry codes: (i) x1/2, y+3/2, z+1/2; (ii) x+1/2, y+1/2, z+1/2; (iii) x+1, y+2, z+1; (iv) x+3/2, y1/2, z+1/2; (v) x+3/2, y+1/2, z+1/2.
 

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