Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title compound, (C9H8N)[ZnCl3(C9H7N)], the ZnII atom is coordinated by three chloride ions and one N atom of the quinoline ligand to form a distorted tetrahedral coordination geometry, with a Zn-N bond length of 2.090 (4) Å, Zn-Cl bond lengths ranging from 2.2319 (14) to 2.2707 (13) Å and zinc bond angles ranging from 102.89 (11) to 115.41 (11)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801018414/ob6086sup1.cif
Contains datablocks I, ss-Zn

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801018414/ob6086Isup2.hkl
Contains datablock I

CCDC reference: 177175

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.045
  • wR factor = 0.147
  • Data-to-parameter ratio = 14.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.453 0.718 Tmin' and Tmax expected: 0.549 0.718 RR' = 0.826 Please check that your absorption correction is appropriate.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994a); data reduction: SHELXTL XPREP (Siemens, 1994b); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Quinolinium trichloroquinoline-zinc(II) top
Crystal data top
(C9H8N)[ZnCl3(C9H7N)]Z = 2
Mr = 431.04F(000) = 436
Triclinic, P1Dx = 1.618 Mg m3
a = 8.2360 (7) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.5392 (7) ÅCell parameters from 2580 reflections
c = 11.9512 (10) Åθ = 1.7–25.0°
α = 98.499 (1)°µ = 1.84 mm1
β = 94.670 (1)°T = 293 K
γ = 106.104 (1)°Prism, colorless
V = 884.76 (12) Å30.32 × 0.20 × 0.18 mm
Data collection top
Siemens SMART CCD
diffractometer
3047 independent reflections
Radiation source: fine-focus sealed tube2232 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
ω scanθmax = 25.0°, θmin = 1.7°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 98
Tmin = 0.453, Tmax = 0.718k = 119
4503 measured reflectionsl = 1413
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.147H-atom parameters constrained
S = 0.91 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
3047 reflections(Δ/σ)max < 0.001
217 parametersΔρmax = 0.35 e Å3
0 restraintsΔρmin = 0.45 e Å3
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
Zn0.25938 (7)0.65346 (6)0.22987 (5)0.0415 (2)
Cl10.3906 (2)0.67933 (19)0.07290 (13)0.0729 (5)
Cl20.02428 (15)0.57513 (13)0.16743 (11)0.0496 (3)
Cl30.32993 (18)0.85753 (14)0.36355 (12)0.0559 (4)
C10.5142 (6)0.5023 (5)0.2803 (4)0.0459 (12)
H1A0.56950.56730.23520.055*
C20.6009 (6)0.4121 (6)0.3252 (5)0.0507 (13)
H2A0.71150.41780.31030.061*
C30.5225 (6)0.3167 (6)0.3903 (4)0.0479 (13)
H3A0.57880.25570.42010.057*
C40.3562 (6)0.3091 (5)0.4134 (4)0.0387 (11)
C50.2670 (7)0.2127 (5)0.4802 (4)0.0502 (13)
H5A0.31870.14940.51110.060*
C60.1068 (7)0.2099 (6)0.5008 (5)0.0528 (13)
H6A0.04890.14450.54470.063*
C70.0286 (7)0.3062 (6)0.4555 (5)0.0503 (13)
H7A0.08050.30520.47100.060*
C80.1098 (6)0.4012 (5)0.3892 (4)0.0405 (11)
H8A0.05600.46380.35920.049*
C90.2747 (6)0.4041 (4)0.3664 (4)0.0333 (10)
C100.2021 (8)0.2643 (6)0.0404 (5)0.0550 (14)
H10A0.25960.33230.00190.066*
C110.2795 (7)0.1675 (6)0.0810 (5)0.0511 (13)
H11A0.38920.16990.06600.061*
C120.1949 (6)0.0681 (6)0.1432 (4)0.0469 (12)
H12A0.24760.00340.17100.056*
C130.0292 (6)0.0632 (5)0.1653 (4)0.0352 (10)
C140.0675 (7)0.0399 (6)0.2252 (5)0.0494 (13)
H14A0.02050.10790.25310.059*
C150.2280 (7)0.0411 (6)0.2427 (5)0.0563 (14)
H15A0.29040.11000.28230.068*
C160.3009 (7)0.0604 (6)0.2016 (5)0.0581 (15)
H16A0.41160.05800.21390.070*
C170.2124 (7)0.1623 (6)0.1438 (5)0.0544 (14)
H17A0.26090.23100.11840.065*
C180.0479 (6)0.1633 (5)0.1230 (4)0.0398 (11)
N10.3564 (5)0.4998 (4)0.2990 (3)0.0377 (9)
N20.0460 (6)0.2603 (4)0.0618 (4)0.0511 (11)
H2B0.00070.32200.03590.061*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0446 (4)0.0387 (3)0.0423 (4)0.0123 (2)0.0004 (2)0.0129 (2)
Cl10.0697 (10)0.0945 (12)0.0535 (9)0.0098 (9)0.0149 (7)0.0345 (8)
Cl20.0442 (7)0.0472 (7)0.0587 (8)0.0159 (6)0.0060 (6)0.0154 (6)
Cl30.0637 (9)0.0435 (7)0.0579 (9)0.0197 (6)0.0074 (6)0.0020 (6)
C10.041 (3)0.046 (3)0.050 (3)0.012 (2)0.005 (2)0.006 (2)
C20.033 (3)0.064 (3)0.060 (4)0.024 (2)0.005 (2)0.008 (3)
C30.050 (3)0.057 (3)0.043 (3)0.031 (3)0.006 (2)0.004 (2)
C40.051 (3)0.036 (2)0.032 (3)0.022 (2)0.001 (2)0.003 (2)
C50.073 (4)0.044 (3)0.039 (3)0.025 (3)0.002 (3)0.015 (2)
C60.065 (4)0.049 (3)0.046 (3)0.014 (3)0.009 (3)0.020 (2)
C70.044 (3)0.057 (3)0.049 (3)0.012 (3)0.008 (2)0.012 (3)
C80.040 (3)0.047 (3)0.041 (3)0.021 (2)0.004 (2)0.014 (2)
C90.038 (2)0.030 (2)0.030 (2)0.0109 (19)0.0020 (19)0.0010 (18)
C100.065 (4)0.046 (3)0.044 (3)0.002 (3)0.003 (3)0.015 (2)
C110.040 (3)0.057 (3)0.052 (3)0.009 (2)0.005 (2)0.005 (3)
C120.046 (3)0.053 (3)0.045 (3)0.019 (2)0.002 (2)0.009 (2)
C130.039 (3)0.035 (2)0.030 (2)0.011 (2)0.0024 (19)0.0056 (19)
C140.053 (3)0.047 (3)0.051 (3)0.018 (2)0.006 (2)0.012 (2)
C150.054 (3)0.058 (3)0.052 (3)0.003 (3)0.010 (3)0.015 (3)
C160.041 (3)0.065 (4)0.066 (4)0.018 (3)0.000 (3)0.004 (3)
C170.051 (3)0.055 (3)0.063 (4)0.030 (3)0.007 (3)0.006 (3)
C180.049 (3)0.031 (2)0.037 (3)0.013 (2)0.002 (2)0.003 (2)
N10.036 (2)0.036 (2)0.041 (2)0.0104 (17)0.0051 (17)0.0072 (17)
N20.067 (3)0.040 (2)0.049 (3)0.019 (2)0.001 (2)0.012 (2)
Geometric parameters (Å, º) top
Zn—N12.090 (4)C14—C151.352 (7)
Zn—Cl32.2319 (14)C15—C161.398 (8)
Zn—Cl12.2512 (15)C16—C171.357 (8)
Zn—Cl22.2707 (13)C17—C181.394 (7)
C1—N11.330 (6)C18—N21.372 (6)
C1—C21.398 (7)C1—H1A0.9300
C2—C31.347 (7)C2—H2A0.9300
C3—C41.403 (7)C3—H3A0.9300
C4—C51.401 (7)C5—H5A0.9300
C4—C91.420 (6)C6—H6A0.9300
C5—C61.356 (7)C7—H7A0.9300
C6—C71.404 (7)C8—H8A0.9300
C7—C81.364 (7)C10—H10A0.9300
C8—C91.400 (6)C11—H11A0.9300
C9—N11.379 (5)C12—H12A0.9300
C10—N21.322 (7)C14—H14A0.9300
C10—C111.380 (7)C15—H15A0.9300
C11—C121.364 (7)C16—H16A0.9300
C12—C131.401 (6)C17—H17A0.9300
C13—C141.407 (7)N2—H2B0.8600
C13—C181.414 (6)
N1—Zn—Cl3106.18 (11)C1—N1—Zn116.0 (3)
N1—Zn—Cl1102.89 (11)C9—N1—Zn125.5 (3)
Cl3—Zn—Cl1114.49 (6)C10—N2—C18123.9 (4)
N1—Zn—Cl2115.41 (11)N1—C1—H1A118.4
Cl3—Zn—Cl2111.92 (5)C2—C1—H1A118.3
Cl1—Zn—Cl2105.86 (6)C3—C2—H2A120.4
N1—C1—C2123.3 (5)C1—C2—H2A120.4
C3—C2—C1119.2 (5)C2—C3—H3A119.9
C2—C3—C4120.3 (4)C4—C3—H3A119.8
C5—C4—C3123.4 (4)C6—C5—H5A119.4
C5—C4—C9118.5 (4)C4—C5—H5A119.4
C3—C4—C9118.1 (4)C5—C6—H6A120.2
C6—C5—C4121.3 (5)C7—C6—H6A120.2
C5—C6—C7119.7 (5)C8—C7—H7A119.4
C8—C7—C6121.2 (5)C6—C7—H7A119.4
C7—C8—C9119.7 (4)C7—C8—H8A120.2
N1—C9—C8119.6 (4)C9—C8—H8A120.2
N1—C9—C4120.7 (4)N2—C10—H10A120.1
C8—C9—C4119.7 (4)C11—C10—H10A120.1
N2—C10—C11119.8 (5)C12—C11—H11A120.0
C12—C11—C10120.0 (5)C10—C11—H11A120.0
C11—C12—C13120.2 (5)C11—C12—H12A119.9
C12—C13—C14123.2 (4)C13—C12—H12A119.9
C12—C13—C18119.0 (4)C15—C14—H14A119.6
C14—C13—C18117.8 (4)C13—C14—H14A119.6
C15—C14—C13120.8 (5)C14—C15—H15A119.7
C14—C15—C16120.5 (5)C16—C15—H15A119.8
C17—C16—C15120.9 (5)C17—C16—H16A119.6
C16—C17—C18119.4 (5)C15—C16—H16A119.5
N2—C18—C17122.2 (4)C16—C17—H17A120.3
N2—C18—C13117.2 (4)C18—C17—H17A120.3
C17—C18—C13120.6 (4)C10—N2—H2B118.1
C1—N1—C9118.4 (4)C18—N2—H2B118.1
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2B···Cl20.862.753.303 (5)124
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds