Tetra­chloro­(1,10-phenanthroline-κ²N,N′)tin(IV)

The tin(IV) atom in the title compound, [SnCl₄(C₁₂H₈N₂)], is six-coordinate in an octa­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.024
• wR factor = 0.066
• Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Sn1    -   Cl3     ..      26.33 su

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Sn1

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C12 H8 Cl4 N2 Sn1
            Atom count from _chemical_formula_moiety:

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX-II Software (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

(I)

Crystal data

[Sn(C12H8N2)Cl4]	F(000) = 848
Mr = 440.69	Dx = 1.994 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5624 reflections
a = 7.5183 (4) Å	θ = 2.9–28.4°
b = 19.5789 (9) Å	µ = 2.45 mm^−1
c = 10.5220 (5) Å	T = 295 K
β = 108.556 (1)°	Block, colorless
V = 1468.3 (1) Å^3	0.24 × 0.16 × 0.14 mm
Z = 4

Data collection

Bruker APEX-II area-detector diffractometer	3346 independent reflections
Radiation source: fine-focus sealed tube	2930 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.017
φ and ω scans	θmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.591, Tmax = 0.725	k = −25→24
10809 measured reflections	l = −13→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.066	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0367P)^2 + 0.9593P] where P = (Fo^2 + 2Fc^2)/3
3346 reflections	(Δ/σ)max = 0.001
172 parameters	Δρmax = 0.65 e Å^−3
0 restraints	Δρmin = −0.67 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Sn1	0.45493 (2)	0.646522 (9)	0.83045 (2)	0.03362 (7)
Cl1	0.6979 (1)	0.60832 (5)	1.02215 (7)	0.0608 (2)
Cl2	0.4338 (1)	0.76063 (4)	0.89331 (9)	0.0605 (2)
Cl3	0.6755 (1)	0.67536 (5)	0.71974 (7)	0.0535 (2)
Cl4	0.2108 (1)	0.60782 (4)	0.91405 (8)	0.0528 (2)
N1	0.4289 (3)	0.54559 (11)	0.7271 (2)	0.0325 (4)
N2	0.2328 (3)	0.66102 (11)	0.6316 (2)	0.0355 (5)
C1	0.3091 (3)	0.54512 (12)	0.5993 (2)	0.0301 (5)
C2	0.5179 (4)	0.48874 (14)	0.7796 (3)	0.0411 (6)
C3	0.4944 (4)	0.42826 (14)	0.7065 (3)	0.0440 (6)
C4	0.3786 (4)	0.42711 (14)	0.5768 (3)	0.0409 (6)
C5	0.2799 (3)	0.48647 (13)	0.5188 (2)	0.0338 (5)
C6	0.1506 (4)	0.48948 (16)	0.3858 (3)	0.0424 (6)
C7	0.0547 (4)	0.54706 (16)	0.3380 (3)	0.0447 (7)
C8	0.0766 (4)	0.60736 (14)	0.4182 (3)	0.0380 (6)
C9	−0.0265 (4)	0.66813 (17)	0.3779 (3)	0.0475 (7)
C10	0.0006 (4)	0.72192 (16)	0.4632 (3)	0.0514 (7)
C11	0.1332 (4)	0.71766 (15)	0.5899 (3)	0.0459 (7)
C12	0.2061 (3)	0.60634 (13)	0.5488 (2)	0.0315 (5)
H2	0.5982	0.4893	0.8675	0.049*
H3	0.5572	0.3888	0.7457	0.053*
H4	0.3649	0.3872	0.5268	0.049*
H6	0.1323	0.4510	0.3313	0.051*
H7	−0.0278	0.5476	0.2508	0.054*
H9	−0.1134	0.6713	0.2925	0.057*
H10	−0.0694	0.7616	0.4369	0.062*
H11	0.1528	0.7552	0.6469	0.055*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sn1	0.03647 (11)	0.03176 (11)	0.02697 (10)	−0.00234 (7)	0.00211 (7)	−0.00157 (6)
Cl1	0.0593 (5)	0.0714 (6)	0.0344 (3)	0.0023 (4)	−0.0095 (3)	0.0062 (3)
Cl2	0.0760 (6)	0.0385 (4)	0.0641 (5)	−0.0056 (4)	0.0183 (4)	−0.0161 (4)
Cl3	0.0526 (4)	0.0621 (5)	0.0434 (4)	−0.0095 (4)	0.0118 (3)	−0.0090 (3)
Cl4	0.0530 (4)	0.0558 (5)	0.0531 (4)	−0.0018 (3)	0.0218 (3)	0.0060 (3)
N1	0.034 (1)	0.030 (1)	0.029 (1)	−0.001 (1)	0.005 (1)	0.002 (1)
N2	0.035 (1)	0.031 (1)	0.035 (1)	0.000 (1)	0.004 (1)	0.003 (1)
C1	0.027 (1)	0.032 (1)	0.030 (1)	−0.005 (1)	0.007 (1)	0.002 (1)
C2	0.045 (2)	0.038 (1)	0.036 (1)	0.005 (1)	0.006 (1)	0.007 (1)
C3	0.049 (2)	0.032 (1)	0.051 (2)	0.005 (1)	0.016 (1)	0.007 (1)
C4	0.046 (2)	0.032 (1)	0.049 (2)	−0.006 (1)	0.022 (1)	−0.007 (1)
C5	0.032 (1)	0.035 (1)	0.035 (1)	−0.007 (1)	0.012 (1)	−0.003 (1)
C6	0.038 (1)	0.051 (2)	0.036 (1)	−0.012 (1)	0.010 (1)	−0.013 (1)
C7	0.037 (1)	0.061 (2)	0.030 (1)	−0.011 (1)	0.002 (1)	−0.005 (1)
C8	0.031 (1)	0.046 (2)	0.033 (1)	−0.007 (1)	0.003 (1)	0.005 (1)
C9	0.0367 (2)	0.054 (2)	0.039 (1)	−0.002 (1)	−0.005 (1)	0.013 (1)
C10	0.043 (2)	0.042 (2)	0.058 (2)	0.006 (1)	0.000 (1)	0.014 (1)
C11	0.045 (2)	0.036 (1)	0.048 (2)	0.003 (1)	0.002 (1)	0.003 (1)
C12	0.028 (1)	0.033 (1)	0.030 (1)	−0.004 (1)	0.005 (1)	0.001 (1)

Geometric parameters (Å, º)

Sn1—N1	2.234 (2)	C5—C6	1.429 (4)
Sn1—N2	2.241 (2)	C6—C7	1.346 (4)
Sn1—Cl1	2.3707 (7)	C7—C8	1.430 (4)
Sn1—Cl2	2.3498 (8)	C8—C12	1.408 (3)
Sn1—Cl3	2.3779 (8)	C8—C9	1.410 (4)
Sn1—Cl4	2.3970 (8)	C9—C10	1.356 (5)
N1—C2	1.325 (3)	C10—C11	1.391 (4)
N1—C1	1.359 (3)	C2—H2	0.93
N2—C11	1.332 (3)	C3—H3	0.93
N2—C12	1.354 (3)	C4—H4	0.93
C1—C5	1.402 (3)	C6—H6	0.93
C1—C12	1.434 (3)	C7—H7	0.93
C2—C3	1.393 (4)	C9—H9	0.93
C3—C4	1.365 (4)	C10—H10	0.93
C4—C5	1.409 (4)	C11—H11	0.93
N1—Sn1—N2	74.56 (8)	C4—C5—C6	124.0 (2)
N1—Sn1—Cl1	93.41 (6)	C7—C6—C5	121.1 (3)
N1—Sn1—Cl2	167.12 (6)	C6—C7—C8	121.5 (2)
N1—Sn1—Cl3	86.45 (6)	C12—C8—C9	116.6 (3)
N1—Sn1—Cl4	86.59 (6)	C12—C8—C7	118.6 (3)
N2—Sn1—Cl1	167.89 (6)	C9—C8—C7	124.8 (3)
N2—Sn1—Cl2	92.59 (6)	C10—C9—C8	120.3 (3)
N2—Sn1—Cl3	86.64 (6)	C9—C10—C11	119.9 (3)
N2—Sn1—Cl4	87.26 (6)	N2—C11—C10	121.5 (3)
Cl1—Sn1—Cl2	99.40 (3)	N2—C12—C8	122.1 (2)
Cl1—Sn1—Cl3	91.32 (3)	N2—C12—C1	118.0 (2)
Cl1—Sn1—Cl4	93.48 (3)	C8—C12—C1	119.8 (2)
Cl2—Sn1—Cl3	91.86 (3)	N1—C2—H2	119.2
Cl2—Sn1—Cl4	93.95 (3)	C3—C2—H2	119.2
Cl3—Sn1—Cl4	171.76 (3)	C4—C3—H3	120.2
C2—N1—C1	119.6 (2)	C2—C3—H3	120.2
C2—N1—Sn1	125.8 (2)	C3—C4—H4	120.0
C1—N1—Sn1	114.5 (2)	C5—C4—H4	120.0
C11—N2—C12	119.6 (2)	C7—C6—H6	119.4
C11—N2—Sn1	125.9 (2)	C5—C6—H6	119.4
C12—N2—Sn1	114.5 (2)	C6—C7—H7	119.2
N1—C1—C5	122.0 (2)	C8—C7—H7	119.2
N1—C1—C12	118.1 (2)	C10—C9—H9	119.9
C5—C1—C12	119.9 (2)	C8—C9—H9	119.9
N1—C2—C3	121.7 (2)	C9—C10—H10	120.0
C4—C3—C2	119.7 (3)	C11—C10—H10	120.0
C3—C4—C5	120.0 (2)	N2—C11—H11	119.3
C1—C5—C4	117.0 (2)	C10—C11—H11	119.3
C1—C5—C6	119.0 (2)
N2—Sn1—N1—C2	−175.3 (2)	C12—C1—C5—C4	−176.9 (2)
Cl2—Sn1—N1—C2	−180.0 (2)	N1—C1—C5—C6	179.5 (2)
Cl1—Sn1—N1—C2	6.1 (2)	C12—C1—C5—C6	1.5 (3)
Cl3—Sn1—N1—C2	97.2 (2)	C3—C4—C5—C1	0.8 (4)
Cl4—Sn1—N1—C2	−87.2 (2)	C3—C4—C5—C6	−177.6 (3)
N2—Sn1—N1—C1	4.50 (16)	C1—C5—C6—C7	−1.2 (4)
Cl2—Sn1—N1—C1	−0.2 (4)	C4—C5—C6—C7	177.2 (3)
Cl1—Sn1—N1—C1	−174.1 (2)	C5—C6—C7—C8	−0.6 (4)
Cl3—Sn1—N1—C1	−83.0 (2)	C6—C7—C8—C12	1.8 (4)
Cl4—Sn1—N1—C1	92.6 (2)	C6—C7—C8—C9	−176.2 (3)
N1—Sn1—N2—C11	177.0 (3)	C12—C8—C9—C10	−0.2 (4)
Cl2—Sn1—N2—C11	−4.1 (2)	C7—C8—C9—C10	177.9 (3)
Cl1—Sn1—N2—C11	−176.4 (2)	C8—C9—C10—C11	1.3 (5)
Cl3—Sn1—N2—C11	−95.8 (2)	C12—N2—C11—C10	0.6 (4)
Cl4—Sn1—N2—C11	89.7 (2)	Sn1—N2—C11—C10	178.7 (2)
N1—Sn1—N2—C12	−4.8 (2)	C9—C10—C11—N2	−1.5 (5)
Cl2—Sn1—N2—C12	174.1 (2)	C11—N2—C12—C8	0.6 (4)
Cl1—Sn1—N2—C12	1.8 (4)	Sn1—N2—C12—C8	−177.8 (2)
Cl3—Sn1—N2—C12	82.4 (2)	C11—N2—C12—C1	−177.0 (2)
Cl4—Sn1—N2—C12	−92.0 (2)	Sn1—N2—C12—C1	4.6 (3)
C2—N1—C1—C5	−1.9 (4)	C9—C8—C12—N2	−0.8 (4)
Sn1—N1—C1—C5	178.4 (2)	C7—C8—C12—N2	−179.0 (2)
C2—N1—C1—C12	176.0 (2)	C9—C8—C12—C1	176.8 (2)
Sn1—N1—C1—C12	−3.8 (3)	C7—C8—C12—C1	−1.4 (4)
C1—N1—C2—C3	1.0 (4)	N1—C1—C12—N2	−0.6 (3)
Sn1—N1—C2—C3	−179.2 (2)	C5—C1—C12—N2	177.4 (2)
N1—C2—C3—C4	0.8 (4)	N1—C1—C12—C8	−178.3 (2)
C2—C3—C4—C5	−1.7 (4)	C5—C1—C12—C8	−0.3 (4)
N1—C1—C5—C4	1.0 (4)