metal-organic compounds
The structure of the title compound, poly[diacetonitriledi-μ-cyano-lithium(I)silver(I)], [AgLi(CN)2(CH3CN)2]n, shows infinite chains of the anionic silver dicyanide unit connected by an Li atom, which is itself coordinated by two further acetonitrile groups.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806037548/bt2179sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806037548/bt2179Isup2.hkl |
CCDC reference: 613559
Key indicators
- Single-crystal X-ray study
- T = 200 K
- Mean (C-C) = 0.005 Å
- R factor = 0.031
- wR factor = 0.079
- Data-to-parameter ratio = 20.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Li PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 LI -N1 -C1 -AG -11.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 C2 -AG -C1 -N1 20.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 LI -N2 -C2 -AG 68.00 5.00 4.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4 C1 -AG -C2 -N2 -6.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 LI -N3 -C3 -C4 6.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 LI -N4 -C5 -C6 4.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7 C1 -N1 -LI -N2 59.20 1.80 1.555 1.555 1.555 4.465 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 C1 -N1 -LI -N4 -171.00 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 C1 -N1 -LI -N3 -59.70 1.70 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1996); software used to prepare material for publication: SHELXL97.
poly[diacetonitriledi-µ-cyano-lithium(I)silver(I)] top
Crystal data top
[AgLi(CN)2(C2H3N)2] | F(000) = 480 |
Mr = 248.95 | Dx = 1.636 (1) Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 11554 reflections |
a = 7.7799 (2) Å | θ = 3.1–27.5° |
b = 17.6741 (4) Å | µ = 1.95 mm−1 |
c = 7.3680 (2) Å | T = 200 K |
β = 94.0056 (11)° | Block, colourless |
V = 1010.65 (4) Å3 | 0.19 × 0.14 × 0.07 mm |
Z = 4 |
Data collection top
Nonius KappaCCD diffractometer | 2264 independent reflections |
Radiation source: rotating anode | 1806 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.048 |
Detector resolution: 9 pixels mm-1 | θmax = 27.3°, θmin = 3.5° |
phi scans | h = −9→8 |
Absorption correction: numerical Crystal faces optimized with XSHAPE (Stoe & Cie, 1997) Absorption correction with XRED (Stoe & Cie, 1997) | k = −22→22 |
Tmin = 0.618, Tmax = 0.708 | l = −9→9 |
16742 measured reflections |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.079 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0388P)2 + 0.2798P] where P = (Fo2 + 2Fc2)/3 |
2264 reflections | (Δ/σ)max < 0.001 |
111 parameters | Δρmax = 0.49 e Å−3 |
0 restraints | Δρmin = −0.68 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Ag | 0.45938 (3) | 0.22067 (12) | 0.46417 (3) | 0.05393 (12) | |
N1 | 0.1200 (3) | 0.12654 (14) | 0.3422 (3) | 0.0508 (6) | |
N2 | 0.7307 (3) | 0.34143 (14) | 0.6330 (3) | 0.0518 (6) | |
N3 | −0.2623 (3) | 0.07020 (14) | 0.5150 (3) | 0.0514 (6) | |
N4 | −0.1118 (3) | −0.02149 (16) | 0.1919 (3) | 0.0513 (6) | |
C1 | 0.2463 (4) | 0.15648 (16) | 0.3834 (4) | 0.0479 (7) | |
C2 | 0.6378 (4) | 0.29699 (17) | 0.5707 (4) | 0.0488 (7) | |
C3 | −0.3285 (3) | 0.04824 (16) | 0.6361 (4) | 0.0424 (6) | |
C4 | −0.4128 (4) | 0.0199 (2) | 0.7925 (4) | 0.0571 (8) | |
H4A | −0.4212 | −0.0354 | 0.7854 | 0.086* | |
H4B | −0.5286 | 0.0417 | 0.7929 | 0.086* | |
H4C | −0.3454 | 0.0343 | 0.9045 | 0.086* | |
C5 | −0.0847 (3) | −0.08393 (18) | 0.1818 (4) | 0.0446 (6) | |
C6 | −0.0504 (5) | −0.16470 (18) | 0.1712 (5) | 0.0651 (9) | |
H6A | 0.0561 | −0.1766 | 0.2445 | 0.098* | |
H6B | −0.0378 | −0.1789 | 0.0443 | 0.098* | |
H6C | −0.1464 | −0.1929 | 0.2178 | 0.098* | |
Li | −0.1192 (5) | 0.0881 (2) | 0.2881 (5) | 0.0313 (8) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Ag | 0.03930 (16) | 0.04510 (16) | 0.0762 (2) | −0.00935 (8) | −0.00450 (12) | −0.00458 (10) |
N1 | 0.0408 (13) | 0.0429 (13) | 0.0676 (16) | −0.0055 (11) | −0.0030 (12) | 0.0028 (12) |
N2 | 0.0462 (13) | 0.0553 (14) | 0.0535 (14) | −0.0077 (12) | 0.0013 (11) | −0.0089 (12) |
N3 | 0.0468 (14) | 0.0550 (15) | 0.0519 (14) | −0.0018 (11) | −0.0010 (12) | 0.0059 (12) |
N4 | 0.0450 (13) | 0.0491 (14) | 0.0588 (14) | −0.0025 (11) | −0.0031 (11) | −0.0004 (12) |
C1 | 0.0398 (15) | 0.0384 (14) | 0.0649 (18) | −0.0003 (12) | −0.0002 (13) | 0.0001 (13) |
C2 | 0.0448 (16) | 0.0513 (16) | 0.0507 (16) | −0.0060 (14) | 0.0059 (13) | −0.0055 (14) |
C3 | 0.0343 (13) | 0.0475 (15) | 0.0443 (15) | 0.0023 (12) | −0.0048 (12) | −0.0024 (13) |
C4 | 0.0538 (17) | 0.068 (2) | 0.0500 (16) | −0.0080 (15) | 0.0066 (14) | −0.0039 (15) |
C5 | 0.0367 (14) | 0.0512 (18) | 0.0458 (15) | −0.0080 (12) | 0.0028 (12) | −0.0035 (13) |
C6 | 0.073 (2) | 0.0458 (18) | 0.078 (2) | −0.0064 (16) | 0.0185 (18) | −0.0135 (16) |
Li | 0.0239 (18) | 0.0317 (19) | 0.0377 (19) | −0.0017 (15) | −0.0029 (15) | 0.0071 (16) |
Geometric parameters (Å, º) top
Ag—C2 | 2.052 (3) | C3—C4 | 1.454 (4) |
Ag—C1 | 2.062 (3) | C4—H4A | 0.9800 |
N1—C1 | 1.138 (4) | C4—H4B | 0.9800 |
N1—Li | 1.995 (4) | C4—H4C | 0.9800 |
N2—C2 | 1.142 (4) | C5—C6 | 1.455 (4) |
N2—Lii | 2.009 (4) | C6—H6A | 0.9800 |
N3—C3 | 1.130 (3) | C6—H6B | 0.9800 |
N3—Li | 2.096 (5) | C6—H6C | 0.9800 |
N4—C5 | 1.127 (4) | Li—N2ii | 2.009 (4) |
N4—Li | 2.064 (5) | ||
C2—Ag—C1 | 168.78 (11) | N4—C5—C6 | 179.3 (3) |
C1—N1—Li | 170.9 (3) | C5—C6—H6A | 109.5 |
C2—N2—Lii | 169.1 (3) | C5—C6—H6B | 109.5 |
C3—N3—Li | 168.1 (3) | H6A—C6—H6B | 109.5 |
C5—N4—Li | 162.0 (3) | C5—C6—H6C | 109.5 |
N1—C1—Ag | 173.9 (3) | H6A—C6—H6C | 109.5 |
N2—C2—Ag | 176.7 (3) | H6B—C6—H6C | 109.5 |
N3—C3—C4 | 179.7 (3) | N1—Li—N2ii | 113.5 (2) |
C3—C4—H4A | 109.5 | N1—Li—N4 | 109.9 (2) |
C3—C4—H4B | 109.5 | N2ii—Li—N4 | 114.6 (2) |
H4A—C4—H4B | 109.5 | N1—Li—N3 | 115.6 (2) |
C3—C4—H4C | 109.5 | N2ii—Li—N3 | 103.10 (19) |
H4A—C4—H4C | 109.5 | N4—Li—N3 | 99.31 (18) |
H4B—C4—H4C | 109.5 | ||
Li—N1—C1—Ag | −11 (4) | C1—N1—Li—N3 | −59.7 (17) |
C2—Ag—C1—N1 | 20 (3) | C5—N4—Li—N1 | 58.3 (9) |
Lii—N2—C2—Ag | 68 (5) | C5—N4—Li—N2ii | −172.4 (8) |
C1—Ag—C2—N2 | −6 (5) | C5—N4—Li—N3 | −63.3 (9) |
Li—N3—C3—C4 | 61 (59) | C3—N3—Li—N1 | −92.0 (12) |
Li—N4—C5—C6 | 43 (26) | C3—N3—Li—N2ii | 143.5 (11) |
C1—N1—Li—N2ii | 59.2 (18) | C3—N3—Li—N4 | 25.4 (12) |
C1—N1—Li—N4 | −171.0 (16) |
Symmetry codes: (i) x+1, −y+1/2, z+1/2; (ii) x−1, −y+1/2, z−1/2. |