Download citation
Download citation
link to html
In the mononuclear title complex, [Sn(C6H5)2Cl2(C5H5N)2], the central SnIV atom is octa­hedrally coordinated by two Cl atoms, two pyridine N atoms, and two benzene C atoms. The dihedral angle between the pyridine ring and the SnN2Cl2 plane is 19.2 (9)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035956/hb6294sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035956/hb6294Isup2.hkl
Contains datablock I

CCDC reference: 286547

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.038
  • wR factor = 0.101
  • Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.31 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.58 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C2 -C22 1.37 Ang.
0 ALERT level A = In general: serious problem 0 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 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Dichlorodiphenylbis(pyridine-κN)tin(IV) top
Crystal data top
[Sn(C6H5)2Cl2(C5H5N)2]F(000) = 1000
Mr = 501.99Dx = 1.568 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3361 reflections
a = 9.445 (3) Åθ = 2.4–25.7°
b = 16.720 (5) ŵ = 1.46 mm1
c = 13.474 (4) ÅT = 298 K
β = 91.584 (4)°Block, colorless
V = 2127.0 (10) Å30.48 × 0.39 × 0.36 mm
Z = 4
Data collection top
Siemens SMART CCD
diffractometer
5142 independent reflections
Radiation source: fine-focus sealed tube2752 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
φ and ω scansθmax = 28.4°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1112
Tmin = 0.541, Tmax = 0.621k = 1622
13388 measured reflectionsl = 1417
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.101H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0399P)2 + 0.5683P]
where P = (Fo2 + 2Fc2)/3
5142 reflections(Δ/σ)max = 0.001
244 parametersΔρmax = 1.12 e Å3
0 restraintsΔρmin = 0.49 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
Sn10.12711 (3)0.250635 (17)0.60225 (2)0.03766 (10)
Cl10.03804 (12)0.15427 (7)0.68653 (9)0.0534 (3)
Cl20.28230 (13)0.35085 (7)0.51584 (11)0.0626 (4)
N10.3237 (4)0.1804 (2)0.6640 (3)0.0483 (10)
N20.0717 (4)0.3183 (2)0.5435 (3)0.0486 (10)
C10.1286 (4)0.1738 (2)0.4703 (3)0.0361 (10)
C20.1309 (4)0.3253 (2)0.7360 (3)0.0428 (11)
C30.3162 (6)0.1312 (3)0.7407 (4)0.0705 (16)
H30.22940.12460.77060.085*
C40.4299 (7)0.0899 (4)0.7778 (5)0.093 (2)
H40.42020.05570.83160.112*
C50.5568 (6)0.0990 (4)0.7358 (5)0.0793 (19)
H50.63560.07130.76040.095*
C60.5679 (6)0.1484 (4)0.6583 (5)0.0810 (18)
H60.65450.15510.62820.097*
C70.4504 (5)0.1888 (3)0.6237 (4)0.0661 (15)
H70.45920.22350.57020.079*
C80.1320 (4)0.0922 (2)0.4817 (4)0.0468 (12)
H80.13140.07070.54530.056*
C90.1363 (5)0.0418 (3)0.4016 (4)0.0561 (13)
H90.13960.01330.41120.067*
C100.1356 (5)0.0726 (3)0.3078 (4)0.0618 (14)
H100.13690.03880.25310.074*
C110.1330 (5)0.1540 (3)0.2951 (4)0.0609 (14)
H110.13380.17550.23140.073*
C120.1293 (4)0.2042 (3)0.3767 (4)0.0517 (12)
H120.12730.25930.36740.062*
C130.1807 (5)0.2791 (3)0.5013 (4)0.0579 (14)
H130.17190.22450.48990.069*
C140.3049 (6)0.3163 (4)0.4741 (4)0.0738 (17)
H140.37910.28780.44420.089*
C150.3171 (6)0.3970 (4)0.4922 (5)0.0817 (19)
H150.40100.42360.47550.098*
C160.2075 (7)0.4378 (3)0.5342 (4)0.0764 (18)
H160.21460.49240.54580.092*
C170.0846 (6)0.3970 (3)0.5596 (4)0.0614 (14)
H170.00900.42480.58860.074*
C180.0118 (5)0.3347 (3)0.7904 (4)0.0559 (13)
H180.07080.30780.77140.067*
C190.0126 (5)0.3833 (3)0.8726 (4)0.0656 (15)
H190.06930.38940.90860.079*
C200.1336 (6)0.4228 (3)0.9015 (4)0.0736 (17)
H200.13470.45610.95680.088*
C210.2523 (6)0.4127 (3)0.8482 (5)0.0755 (17)
H210.33550.43840.86840.091*
C220.2517 (5)0.3650 (3)0.7648 (4)0.0609 (14)
H220.33320.35980.72820.073*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.03362 (15)0.03052 (15)0.04878 (19)0.00034 (14)0.00004 (11)0.00210 (14)
Cl10.0513 (7)0.0457 (7)0.0635 (9)0.0100 (6)0.0098 (6)0.0002 (6)
Cl20.0581 (7)0.0460 (7)0.0842 (10)0.0107 (6)0.0107 (7)0.0105 (7)
N10.048 (2)0.045 (2)0.052 (3)0.0030 (18)0.0025 (19)0.0060 (19)
N20.046 (2)0.042 (2)0.057 (3)0.0017 (19)0.0028 (19)0.0008 (19)
C10.030 (2)0.033 (2)0.045 (3)0.0028 (18)0.0015 (19)0.002 (2)
C20.030 (2)0.038 (3)0.059 (3)0.0057 (19)0.003 (2)0.001 (2)
C30.070 (4)0.087 (4)0.054 (4)0.023 (3)0.009 (3)0.019 (3)
C40.096 (5)0.121 (6)0.063 (4)0.048 (4)0.002 (4)0.028 (4)
C50.072 (4)0.097 (5)0.068 (4)0.046 (4)0.012 (3)0.014 (4)
C60.045 (3)0.099 (5)0.100 (5)0.019 (3)0.003 (3)0.004 (4)
C70.043 (3)0.072 (4)0.083 (4)0.002 (3)0.010 (3)0.013 (3)
C80.038 (2)0.044 (3)0.059 (3)0.002 (2)0.001 (2)0.004 (2)
C90.048 (3)0.046 (3)0.074 (4)0.000 (2)0.001 (3)0.014 (3)
C100.051 (3)0.070 (4)0.064 (4)0.002 (3)0.001 (3)0.022 (3)
C110.049 (3)0.085 (4)0.048 (3)0.003 (3)0.002 (2)0.003 (3)
C120.047 (3)0.051 (3)0.057 (4)0.004 (2)0.002 (2)0.004 (3)
C130.048 (3)0.051 (3)0.074 (4)0.010 (2)0.004 (3)0.002 (3)
C140.046 (3)0.090 (5)0.085 (5)0.006 (3)0.005 (3)0.022 (4)
C150.060 (4)0.100 (5)0.086 (5)0.030 (4)0.013 (3)0.032 (4)
C160.092 (5)0.049 (3)0.089 (5)0.031 (3)0.012 (4)0.010 (3)
C170.076 (4)0.039 (3)0.069 (4)0.005 (3)0.002 (3)0.001 (2)
C180.039 (3)0.056 (3)0.072 (4)0.004 (2)0.002 (2)0.009 (3)
C190.049 (3)0.075 (4)0.073 (4)0.011 (3)0.006 (3)0.015 (3)
C200.072 (4)0.074 (4)0.074 (4)0.011 (3)0.014 (3)0.024 (3)
C210.046 (3)0.083 (4)0.097 (5)0.002 (3)0.012 (3)0.032 (4)
C220.038 (3)0.066 (3)0.079 (4)0.006 (3)0.005 (3)0.021 (3)
Geometric parameters (Å, º) top
Sn1—C22.192 (4)C9—C101.364 (7)
Sn1—C12.194 (4)C9—H90.9300
Sn1—N22.314 (4)C10—C111.371 (6)
Sn1—N12.331 (4)C10—H100.9300
Sn1—Cl22.5310 (12)C11—C121.385 (6)
Sn1—Cl12.5331 (12)C11—H110.9300
N1—C31.324 (6)C12—H120.9300
N1—C71.335 (5)C13—C141.369 (7)
N2—C131.335 (6)C13—H130.9300
N2—C171.339 (5)C14—C151.378 (7)
C1—C121.359 (6)C14—H140.9300
C1—C81.373 (5)C15—C161.351 (8)
C2—C221.366 (6)C15—H150.9300
C2—C181.368 (6)C16—C171.381 (7)
C3—C41.360 (7)C16—H160.9300
C3—H30.9300C17—H170.9300
C4—C51.348 (8)C18—C191.374 (6)
C4—H40.9300C18—H180.9300
C5—C61.337 (8)C19—C201.367 (7)
C5—H50.9300C19—H190.9300
C6—C71.371 (7)C20—C211.358 (7)
C6—H60.9300C20—H200.9300
C7—H70.9300C21—C221.378 (7)
C8—C91.371 (6)C21—H210.9300
C8—H80.9300C22—H220.9300
C2—Sn1—C1178.29 (15)C1—C8—H8119.2
C2—Sn1—N289.87 (14)C10—C9—C8119.8 (5)
C1—Sn1—N291.84 (14)C10—C9—H9120.1
C2—Sn1—N189.92 (14)C8—C9—H9120.1
C1—Sn1—N188.37 (14)C9—C10—C11119.4 (5)
N2—Sn1—N1178.53 (13)C9—C10—H10120.3
C2—Sn1—Cl290.27 (12)C11—C10—H10120.3
C1—Sn1—Cl289.88 (11)C10—C11—C12120.1 (5)
N2—Sn1—Cl289.62 (10)C10—C11—H11119.9
N1—Sn1—Cl291.84 (10)C12—C11—H11119.9
C2—Sn1—Cl189.42 (12)C1—C12—C11120.8 (5)
C1—Sn1—Cl190.51 (11)C1—C12—H12119.6
N2—Sn1—Cl187.75 (9)C11—C12—H12119.6
N1—Sn1—Cl190.79 (10)N2—C13—C14122.4 (5)
Cl2—Sn1—Cl1177.35 (4)N2—C13—H13118.8
C3—N1—C7116.8 (4)C14—C13—H13118.8
C3—N1—Sn1122.2 (3)C13—C14—C15118.2 (6)
C7—N1—Sn1121.0 (3)C13—C14—H14120.9
C13—N2—C17118.6 (4)C15—C14—H14120.9
C13—N2—Sn1121.0 (3)C16—C15—C14120.1 (5)
C17—N2—Sn1120.1 (3)C16—C15—H15119.9
C12—C1—C8118.3 (4)C14—C15—H15119.9
C12—C1—Sn1122.3 (3)C15—C16—C17119.0 (5)
C8—C1—Sn1119.4 (3)C15—C16—H16120.5
C22—C2—C18119.0 (4)C17—C16—H16120.5
C22—C2—Sn1120.3 (3)N2—C17—C16121.6 (5)
C18—C2—Sn1120.7 (3)N2—C17—H17119.2
N1—C3—C4122.9 (5)C16—C17—H17119.2
N1—C3—H3118.6C2—C18—C19120.9 (5)
C4—C3—H3118.6C2—C18—H18119.6
C5—C4—C3119.4 (6)C19—C18—H18119.6
C5—C4—H4120.3C20—C19—C18120.1 (5)
C3—C4—H4120.3C20—C19—H19120.0
C6—C5—C4119.2 (6)C18—C19—H19120.0
C6—C5—H5120.4C21—C20—C19119.0 (5)
C4—C5—H5120.4C21—C20—H20120.5
C5—C6—C7119.3 (5)C19—C20—H20120.5
C5—C6—H6120.3C20—C21—C22121.2 (5)
C7—C6—H6120.3C20—C21—H21119.4
N1—C7—C6122.4 (5)C22—C21—H21119.4
N1—C7—H7118.8C2—C22—C21119.8 (5)
C6—C7—H7118.8C2—C22—H22120.1
C9—C8—C1121.6 (5)C21—C22—H22120.1
C9—C8—H8119.2
 

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