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In the crystal structure of the title compound, [AgCl(C6H7N)3], each Ag atom is surrounded by one Cl atom and three N atoms of 4-methyl­pyridine ligands within a distorted tetrahedron. The Ag and Cl atom are located on special positions of site symmetry 3m, whereas all atoms of the 3-methyl­pyridine ligand, except for the three disordered methyl H atoms, are located on a mirror plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804026121/bt6543sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804026121/bt6543Isup2.hkl
Contains datablock I

CCDC reference: 255442

Key indicators

  • Single-crystal X-ray study
  • T = 170 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.029
  • wR factor = 0.068
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Ag1 - Cl1 .. 13.62 su
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.03 From the CIF: _reflns_number_total 823 Count of symmetry unique reflns 426 Completeness (_total/calc) 193.19% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 397 Fraction of Friedel pairs measured 0.932 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: IPDS Program Package (Stoe & Cie, 1998); cell refinement: IPDS Program Package; data reduction: IPDS Program Package; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: CIFTAB in SHELXTL.

Chlorotris(3-methylpyridine-κN)silver(I) top
Crystal data top
[AgCl(C6H7N)3]Dx = 1.502 Mg m3
Mr = 422.70Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3mCell parameters from 4495 reflections
Hall symbol: R3 -2"θ = 3–28°
a = 14.6795 (10) ŵ = 1.22 mm1
c = 7.5114 (4) ÅT = 170 K
V = 1401.76 (15) Å3Block, colourless
Z = 30.1 × 0.09 × 0.09 mm
F(000) = 642
Data collection top
Stoe IPDS
diffractometer
823 independent reflections
Radiation source: fine-focus sealed tube811 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
φ scansθmax = 28.0°, θmin = 2.8°
Absorption correction: numerical
(X-SHAPE; Stoe & Cie, 1998)
h = 1919
Tmin = 0.879, Tmax = 0.888k = 1917
3908 measured reflectionsl = 99
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.029 w = 1/[σ2(Fo2) + (0.0397P)2 + 1.7193P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.068(Δ/σ)max < 0.001
S = 1.09Δρmax = 0.70 e Å3
823 reflectionsΔρmin = 0.56 e Å3
51 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraintExtinction coefficient: 0.0105 (11)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 397 Friedel reflections
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.01 (6)
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*/UeqOcc. (<1)
Ag11.00000.00000.99940.0302 (2)
Cl11.00000.00001.3464 (2)0.0274 (4)
N10.91274 (14)0.08726 (14)0.9158 (5)0.0299 (8)
C10.89529 (19)0.10471 (19)0.7493 (7)0.0316 (9)
H10.92050.07950.65600.038*
C20.8417 (2)0.1583 (2)0.7022 (8)0.0341 (12)
C30.8058 (2)0.1942 (2)0.8388 (8)0.0414 (12)
H30.76910.23090.81370.050*
C40.8233 (2)0.1767 (2)1.0140 (8)0.0474 (17)
H40.79900.20101.11010.057*
C50.8774 (2)0.1226 (2)1.0457 (7)0.0386 (11)
H50.88940.11061.16550.046*
C60.8263 (3)0.1737 (3)0.5095 (9)0.0535 (18)
H6A0.77310.19500.49860.080*0.50
H6B0.80290.10760.44500.080*0.50
H6C0.89290.22850.45910.080*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag10.0269 (2)0.0269 (2)0.0368 (4)0.01343 (11)0.0000.000
Cl10.0282 (6)0.0282 (6)0.0259 (10)0.0141 (3)0.0000.000
N10.0328 (14)0.0328 (14)0.029 (2)0.0203 (16)0.0007 (7)0.0007 (7)
C10.0367 (18)0.0367 (18)0.028 (2)0.023 (2)0.0011 (9)0.0011 (9)
C20.040 (2)0.040 (2)0.025 (4)0.022 (2)0.0018 (12)0.0018 (12)
C30.051 (2)0.051 (2)0.042 (3)0.040 (3)0.0017 (10)0.0017 (10)
C40.069 (3)0.069 (3)0.035 (3)0.056 (4)0.0043 (10)0.0043 (10)
C50.051 (2)0.051 (2)0.028 (3)0.037 (3)0.0005 (9)0.0005 (9)
C60.069 (4)0.069 (4)0.038 (4)0.045 (4)0.0048 (14)0.0048 (14)
Geometric parameters (Å, º) top
Ag1—N1i2.306 (4)C2—C61.499 (9)
Ag1—N1ii2.306 (4)C3—C41.389 (9)
Ag1—N12.306 (4)C3—H30.9500
Ag1—Cl12.6066 (18)C4—C51.395 (7)
N1—C51.327 (6)C4—H40.9500
N1—C11.327 (6)C5—H50.9500
C1—C21.409 (7)C6—H6A0.9800
C1—H10.9500C6—H6B0.9800
C2—C31.373 (9)C6—H6C0.9800
N1i—Ag1—N1ii112.88 (8)C2—C3—C4119.6 (5)
N1i—Ag1—N1112.88 (8)C2—C3—H3120.2
N1ii—Ag1—N1112.88 (8)C4—C3—H3120.2
N1i—Ag1—Cl1105.80 (10)C3—C4—C5118.5 (5)
N1ii—Ag1—Cl1105.80 (10)C3—C4—H4120.7
N1—Ag1—Cl1105.80 (10)C5—C4—H4120.7
C5—N1—C1117.8 (4)N1—C5—C4122.8 (5)
C5—N1—Ag1116.9 (3)N1—C5—H5118.6
C1—N1—Ag1125.3 (3)C4—C5—H5118.6
N1—C1—C2124.1 (5)C2—C6—H6A109.5
N1—C1—H1118.0C2—C6—H6B109.5
C2—C1—H1118.0H6A—C6—H6B109.5
C3—C2—C1117.1 (5)C2—C6—H6C109.5
C3—C2—C6123.3 (5)H6A—C6—H6C109.5
C1—C2—C6119.6 (6)H6B—C6—H6C109.5
Symmetry codes: (i) y+1, xy1, z; (ii) x+y+2, x+1, z.
 

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