μ-2-Methyl­pyrazine-μ-tri­fluoro­acetato-silver(I)

The 1/1 adduct of silver(I) tri­fluoro­acetate and 2-methyl­pyrazine, [Ag(CF₃O₂)(C₅H₆N₂)]_n, adopts a layer structure in which the Ag atom is linked to two tri­fluoro­acetate anions and two 2-methyl­pyrazine heterocycles. The two independent Ag atoms exist in tetrahedral environments.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• R factor = 0.055
• wR factor = 0.180
• Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.398     0.732
            Tmin' and Tmax expected:      0.641     0.733
            RR' =      0.621
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.61
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C2
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C4

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.11
PLAT213_ALERT_2_C Atom F4      has ADP max/min Ratio .............       3.10 prolat
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O1
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O3
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C1
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C3
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 Ratio

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

(2-Methylpyrazine)trifluoroacetatosilver(I)

Crystal data

[Ag(C5H6N2)(CF3O2]	F(000) = 1216
Mr = 315.01	Dx = 2.122 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2633 reflections
a = 12.479 (2) Å	θ = 2.3–24.2°
b = 12.611 (2) Å	µ = 2.07 mm^−1
c = 12.597 (2) Å	T = 298 K
β = 95.963 (2)°	Block, colorless
V = 1971.7 (5) Å^3	0.21 × 0.15 × 0.15 mm
Z = 8

Data collection

Bruker APEX area-detector diffractometer	4234 independent reflections
Radiation source: fine-focus sealed tube	3041 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
φ and ω scan	θmax = 27.1°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −15→13
Tmin = 0.398, Tmax = 0.732	k = −13→16
10949 measured reflections	l = −11→15

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)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.180	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0899P)^2 + 2.7689P] where P = (Fo^2 + 2Fc^2)/3
4234 reflections	(Δ/σ)max = 0.001
330 parameters	Δρmax = 1.50 e Å^−3
96 restraints	Δρmin = −0.71 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ag1	0.39816 (6)	0.24636 (6)	0.22983 (6)	0.0462 (2)
Ag2	0.27038 (6)	0.23843 (4)	0.60454 (6)	0.0447 (2)
F1	0.4301 (11)	0.2503 (14)	−0.1479 (10)	0.129 (8)	0.76 (3)
F2	0.4342 (11)	0.4118 (9)	−0.0929 (16)	0.142 (9)	0.76 (3)
F3	0.3464 (7)	0.2970 (14)	−0.0173 (9)	0.113 (7)	0.76 (3)
F1'	0.384 (4)	0.220 (2)	−0.084 (4)	0.16 (3)	0.24 (3)
F2'	0.462 (2)	0.351 (3)	−0.1532 (18)	0.097 (16)	0.24 (3)
F3'	0.371 (3)	0.378 (3)	−0.021 (2)	0.119 (19)	0.24 (3)
F4	0.6498 (14)	0.247 (2)	0.5696 (15)	0.138 (13)	0.56 (3)
F5	0.5171 (12)	0.2954 (19)	0.6492 (8)	0.097 (8)	0.56 (3)
F6	0.591 (2)	0.4098 (12)	0.5581 (14)	0.143 (13)	0.56 (3)
F4'	0.580 (3)	0.2259 (17)	0.626 (2)	0.143 (15)	0.44 (3)
F5'	0.5289 (18)	0.389 (2)	0.617 (2)	0.141 (16)	0.44 (3)
F6'	0.6615 (12)	0.337 (3)	0.5372 (14)	0.095 (9)	0.44 (3)
O1	0.5286 (6)	0.2772 (6)	0.1075 (5)	0.0676 (19)
O2	0.6219 (5)	0.2803 (6)	−0.0302 (5)	0.0651 (18)
O3	0.3936 (6)	0.2643 (5)	0.4728 (5)	0.0628 (18)
O4	0.5319 (5)	0.2747 (5)	0.3791 (5)	0.0556 (16)
N1	0.3167 (5)	0.0850 (5)	0.2394 (5)	0.0411 (15)
N2	0.2000 (6)	−0.0986 (5)	0.2601 (6)	0.0475 (17)
N3	0.2720 (5)	0.0842 (5)	0.6988 (5)	0.0430 (15)
N4	0.2508 (5)	−0.1019 (5)	0.8141 (5)	0.0405 (15)
C1	0.5388 (6)	0.2882 (7)	0.0154 (6)	0.0419 (18)
C2	0.4363 (7)	0.3108 (8)	−0.0615 (6)	0.065 (3)
C3	0.4862 (6)	0.2799 (6)	0.4606 (6)	0.0364 (16)
C4	0.5629 (6)	0.3084 (7)	0.5599 (7)	0.063 (2)
C5	0.2449 (7)	0.0776 (6)	0.3095 (7)	0.053 (2)
H5	0.2337	0.1358	0.3523	0.063*
C6	0.1866 (8)	−0.0135 (7)	0.3207 (8)	0.055 (2)
H6	0.1372	−0.0160	0.3710	0.066*
C7	0.2704 (6)	−0.0892 (7)	0.1897 (7)	0.048 (2)
H7	0.2809	−0.1468	0.1459	0.058*
C8	0.3294 (6)	0.0019 (6)	0.1775 (7)	0.0421 (18)
C9	0.4073 (9)	0.0107 (8)	0.0953 (9)	0.074 (3)
H9a	0.4276	−0.0590	0.0741	0.111*
H9b	0.4703	0.0485	0.1248	0.111*
H9c	0.3741	0.0483	0.0342	0.111*
C10	0.2042 (8)	0.0768 (6)	0.7733 (7)	0.055 (2)
H10	0.1628	0.1355	0.7874	0.066*
C11	0.1936 (7)	−0.0151 (7)	0.8299 (7)	0.051 (2)
H11	0.1449	−0.0168	0.8810	0.061*
C12	0.3190 (6)	−0.0926 (6)	0.7407 (6)	0.0452 (19)
H12	0.3617	−0.1507	0.7281	0.054*
C13	0.3302 (6)	−0.0014 (6)	0.6816 (7)	0.0415 (17)
C14	0.4077 (10)	0.0047 (8)	0.5999 (9)	0.082 (3)
H14a	0.4242	−0.0656	0.5772	0.122*
H14b	0.4727	0.0388	0.6301	0.122*
H14c	0.3764	0.0448	0.5398	0.122*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ag1	0.0510 (4)	0.0335 (4)	0.0551 (5)	−0.0016 (2)	0.0104 (3)	−0.0033 (2)
Ag2	0.0541 (5)	0.0312 (3)	0.0495 (4)	0.0017 (3)	0.0081 (3)	0.0004 (2)
F1	0.108 (11)	0.20 (2)	0.076 (9)	0.020 (9)	−0.034 (8)	−0.040 (9)
F2	0.112 (11)	0.110 (10)	0.190 (19)	0.013 (8)	−0.050 (12)	0.064 (11)
F3	0.032 (5)	0.205 (18)	0.099 (8)	−0.005 (7)	−0.002 (4)	0.010 (10)
F1'	0.15 (4)	0.17 (4)	0.14 (4)	−0.04 (3)	−0.08 (3)	−0.02 (3)
F2'	0.09 (2)	0.14 (4)	0.051 (17)	0.03 (2)	−0.016 (13)	0.029 (19)
F3'	0.09 (3)	0.16 (4)	0.11 (3)	0.03 (3)	0.00 (2)	0.01 (3)
F4	0.063 (12)	0.23 (3)	0.112 (16)	0.067 (14)	−0.034 (10)	−0.004 (15)
F5	0.094 (10)	0.15 (2)	0.042 (7)	−0.006 (12)	−0.002 (6)	−0.011 (8)
F6	0.21 (3)	0.109 (15)	0.098 (13)	−0.105 (18)	−0.018 (14)	−0.018 (10)
F4'	0.16 (3)	0.13 (2)	0.13 (2)	0.00 (2)	−0.06 (2)	0.036 (17)
F5'	0.124 (19)	0.15 (3)	0.14 (2)	0.027 (18)	−0.027 (16)	−0.09 (2)
F6'	0.069 (11)	0.12 (2)	0.094 (13)	−0.032 (12)	−0.016 (8)	−0.011 (13)
O1	0.055 (4)	0.102 (6)	0.046 (4)	−0.012 (4)	0.009 (3)	0.007 (4)
O2	0.051 (4)	0.097 (5)	0.049 (4)	−0.003 (3)	0.014 (3)	0.011 (3)
O3	0.048 (4)	0.092 (5)	0.050 (4)	−0.006 (3)	0.011 (3)	0.013 (3)
O4	0.045 (3)	0.069 (4)	0.054 (4)	−0.005 (3)	0.013 (3)	−0.009 (3)
N1	0.052 (4)	0.029 (3)	0.044 (4)	−0.002 (3)	0.011 (3)	−0.002 (3)
N2	0.055 (4)	0.031 (4)	0.059 (4)	−0.009 (3)	0.018 (3)	−0.007 (3)
N3	0.048 (4)	0.030 (3)	0.051 (4)	0.003 (3)	0.008 (3)	0.002 (3)
N4	0.049 (4)	0.026 (3)	0.047 (4)	0.004 (3)	0.006 (3)	0.004 (3)
C1	0.044 (4)	0.041 (4)	0.043 (5)	0.001 (3)	0.017 (4)	0.005 (3)
C2	0.060 (6)	0.086 (8)	0.049 (6)	−0.003 (6)	0.009 (5)	0.002 (5)
C3	0.037 (4)	0.031 (4)	0.042 (4)	−0.004 (3)	0.010 (3)	0.007 (3)
C4	0.050 (6)	0.082 (8)	0.058 (6)	0.005 (5)	0.004 (4)	−0.004 (5)
C5	0.078 (6)	0.023 (4)	0.059 (5)	−0.003 (4)	0.019 (5)	−0.008 (3)
C6	0.070 (6)	0.037 (5)	0.061 (5)	−0.006 (4)	0.026 (4)	0.001 (4)
C7	0.048 (5)	0.045 (5)	0.053 (5)	−0.006 (4)	0.014 (4)	−0.014 (4)
C8	0.047 (4)	0.030 (4)	0.051 (5)	−0.006 (3)	0.011 (4)	−0.007 (3)
C9	0.088 (7)	0.061 (6)	0.079 (7)	−0.017 (5)	0.036 (6)	−0.024 (5)
C10	0.074 (6)	0.028 (4)	0.066 (6)	0.012 (4)	0.024 (5)	0.000 (4)
C11	0.059 (5)	0.041 (5)	0.057 (5)	0.001 (4)	0.021 (4)	0.005 (4)
C12	0.046 (5)	0.035 (4)	0.057 (5)	0.010 (3)	0.015 (4)	0.003 (3)
C13	0.045 (4)	0.029 (4)	0.052 (5)	0.007 (3)	0.010 (3)	0.002 (3)
C14	0.109 (8)	0.050 (6)	0.094 (8)	0.027 (6)	0.051 (7)	0.022 (5)

Geometric parameters (Å, º)

Ag1—N1	2.283 (6)	N2—C6	1.336 (10)
Ag1—N2^i	2.318 (6)	N2—Ag1^v	2.318 (6)
Ag1—O1	2.387 (7)	N3—C10	1.330 (10)
Ag1—O4	2.407 (6)	N3—C13	1.332 (9)
Ag2—N3	2.278 (6)	N4—C12	1.324 (9)
Ag2—N4^ii	2.288 (6)	N4—C11	1.333 (10)
Ag2—O2^iii	2.392 (7)	N4—Ag2^vi	2.288 (6)
Ag2—O3	2.398 (6)	C1—C2	1.549 (12)
F1—C2	1.325 (8)	C3—C4	1.537 (11)
F2—C2	1.333 (8)	C5—C6	1.376 (11)
F3—C2	1.316 (8)	C5—H5	0.9300
F1'—C2	1.331 (10)	C6—H6	0.9300
F2'—C2	1.332 (10)	C7—C8	1.382 (11)
F3'—C2	1.32 (3)	C7—H7	0.9300
F4—C4	1.325 (9)	C8—C9	1.497 (13)
F5—C4	1.323 (8)	C9—H9a	0.9600
F6—C4	1.328 (9)	C9—H9b	0.9600
F4'—C4	1.333 (9)	C9—H9c	0.9600
F5'—C4	1.334 (9)	C10—C11	1.374 (11)
F6'—C4	1.341 (9)	C10—H10	0.9300
O1—C1	1.189 (10)	C11—H11	0.9300
O2—C1	1.240 (9)	C12—C13	1.385 (11)
O2—Ag2^iv	2.392 (7)	C12—H12	0.9300
O3—C3	1.199 (10)	C13—C14	1.485 (13)
O4—C3	1.227 (9)	C14—H14a	0.9600
N1—C5	1.324 (10)	C14—H14b	0.9600
N1—C8	1.326 (9)	C14—H14c	0.9600
N2—C7	1.318 (9)
N1—Ag1—N2^i	120.6 (3)	F5—C4—F6	105.9 (10)
N1—Ag1—O1	121.1 (2)	F4—C4—F6	110.1 (12)
N1—Ag1—O4	111.5 (2)	F5'—C4—F4'	107.3 (13)
N2^i—Ag1—O1	107.3 (3)	F5'—C4—F6'	105.1 (12)
N2^i—Ag1—O4	99.2 (2)	F4'—C4—F6'	104.7 (12)
O1—Ag1—O4	90.9 (2)	F5—C4—C3	112.1 (8)
N3—Ag2—N4^ii	120.9 (2)	F4—C4—C3	111.9 (10)
N3—Ag2—O2^iii	104.5 (3)	F6—C4—C3	110.8 (9)
N3—Ag2—O3	120.3 (2)	F5'—C4—C3	114.1 (11)
N4^ii—Ag2—O2^iii	106.7 (2)	F4'—C4—C3	111.6 (12)
N4^ii—Ag2—O3	107.6 (2)	F6'—C4—C3	113.4 (10)
O2^iii—Ag2—O3	91.6 (2)	N1—C5—C6	121.9 (7)
C1—O1—Ag1	143.0 (6)	N1—C5—H5	119.0
C1—O2—Ag2^iv	107.6 (5)	C6—C5—H5	119.0
C3—O3—Ag2	143.8 (6)	N2—C6—C5	120.9 (8)
C3—O4—Ag1	108.5 (5)	N2—C6—H6	119.6
C5—N1—C8	117.8 (7)	C5—C6—H6	119.6
C5—N1—Ag1	115.7 (5)	N2—C7—C8	123.3 (7)
C8—N1—Ag1	126.3 (5)	N2—C7—H7	118.3
C7—N2—C6	116.3 (7)	C8—C7—H7	118.3
C7—N2—Ag1^v	120.4 (5)	N1—C8—C7	119.6 (7)
C6—N2—Ag1^v	123.2 (5)	N1—C8—C9	118.4 (7)
C10—N3—C13	117.1 (7)	C7—C8—C9	122.0 (7)
C10—N3—Ag2	117.1 (5)	C8—C9—H9a	109.5
C13—N3—Ag2	125.6 (5)	C8—C9—H9b	109.5
C12—N4—C11	115.1 (7)	H9a—C9—H9b	109.5
C12—N4—Ag2^vi	120.2 (5)	C8—C9—H9c	109.5
C11—N4—Ag2^vi	124.5 (5)	H9a—C9—H9c	109.5
O1—C1—O2	128.5 (8)	H9b—C9—H9c	109.5
O1—C1—C2	117.9 (7)	N3—C10—C11	121.9 (8)
O2—C1—C2	113.6 (7)	N3—C10—H10	119.1
F3—C2—F1	107.0 (10)	C11—C10—H10	119.1
F1'—C2—F2'	107.7 (15)	N4—C11—C10	122.2 (8)
F1'—C2—F3'	109.0 (18)	N4—C11—H11	118.9
F2'—C2—F3'	107.9 (16)	C10—C11—H11	118.9
F3—C2—F2	105.1 (10)	N4—C12—C13	123.8 (7)
F1—C2—F2	108.0 (10)	N4—C12—H12	118.1
F3—C2—C1	113.3 (8)	C13—C12—H12	118.1
F1—C2—C1	112.5 (9)	N3—C13—C12	119.9 (7)
F1'—C2—C1	109 (2)	N3—C13—C14	118.5 (7)
F2'—C2—C1	110.5 (14)	C12—C13—C14	121.7 (7)
F3'—C2—C1	112.4 (18)	C13—C14—H14a	109.5
F2—C2—C1	110.5 (8)	C13—C14—H14b	109.5
O3—C3—O4	129.5 (8)	H14a—C14—H14b	109.5
O3—C3—C4	117.4 (7)	C13—C14—H14c	109.5
O4—C3—C4	113.0 (7)	H14a—C14—H14c	109.5
F5—C4—F4	105.7 (11)	H14b—C14—H14c	109.5
N1—Ag1—O1—C1	71.5 (12)	Ag1—O4—C3—C4	−174.6 (5)
N2^i—Ag1—O1—C1	−72.6 (11)	O3—C3—C4—F5	9.9 (15)
O4—Ag1—O1—C1	−172.5 (11)	O4—C3—C4—F5	−168.8 (13)
N3—Ag2—O3—C3	−72.0 (10)	O3—C3—C4—F4	128.5 (17)
N4^ii—Ag2—O3—C3	72.1 (10)	O4—C3—C4—F4	−50.3 (17)
O2^iii—Ag2—O3—C3	−179.8 (10)	O3—C3—C4—F6	−108.3 (16)
N1—Ag1—O4—C3	−65.8 (6)	O4—C3—C4—F6	73.0 (16)
N2^i—Ag1—O4—C3	62.3 (6)	O3—C3—C4—F5'	−52 (2)
O1—Ag1—O4—C3	170.0 (6)	O4—C3—C4—F5'	129 (2)
N2^i—Ag1—N1—C5	−39.9 (7)	O3—C3—C4—F4'	70 (2)
O1—Ag1—N1—C5	−179.4 (6)	O4—C3—C4—F4'	−109 (2)
O4—Ag1—N1—C5	75.7 (6)	O3—C3—C4—F6'	−172.3 (16)
N2^i—Ag1—N1—C8	135.4 (7)	O4—C3—C4—F6'	9.0 (17)
O1—Ag1—N1—C8	−4.0 (8)	C8—N1—C5—C6	1.6 (14)
O4—Ag1—N1—C8	−108.9 (7)	Ag1—N1—C5—C6	177.3 (7)
N4^ii—Ag2—N3—C10	38.2 (7)	C7—N2—C6—C5	−0.7 (14)
O2^iii—Ag2—N3—C10	−81.8 (6)	Ag1^v—N2—C6—C5	−178.2 (7)
O3—Ag2—N3—C10	177.6 (6)	N1—C5—C6—N2	−0.4 (15)
N4^ii—Ag2—N3—C13	−146.0 (6)	C6—N2—C7—C8	0.6 (14)
O2^iii—Ag2—N3—C13	94.0 (7)	Ag1^v—N2—C7—C8	178.2 (7)
O3—Ag2—N3—C13	−6.6 (8)	C5—N1—C8—C7	−1.6 (13)
Ag1—O1—C1—O2	−162.0 (8)	Ag1—N1—C8—C7	−176.9 (6)
Ag1—O1—C1—C2	15.1 (15)	C5—N1—C8—C9	177.8 (8)
Ag2^iv—O2—C1—O1	−7.9 (12)	Ag1—N1—C8—C9	2.5 (12)
Ag2^iv—O2—C1—C2	175.0 (6)	N2—C7—C8—N1	0.5 (14)
O1—C1—C2—F3	−11.1 (14)	N2—C7—C8—C9	−178.8 (9)
O2—C1—C2—F3	166.5 (11)	C13—N3—C10—C11	−0.5 (14)
O1—C1—C2—F1	−132.6 (12)	Ag2—N3—C10—C11	175.7 (7)
O2—C1—C2—F1	44.9 (13)	C12—N4—C11—C10	0.5 (13)
O1—C1—C2—F1'	−80 (3)	Ag2^vi—N4—C11—C10	−175.2 (7)
O2—C1—C2—F1'	98 (3)	N3—C10—C11—N4	0.4 (15)
O1—C1—C2—F2'	162 (2)	C11—N4—C12—C13	−1.4 (12)
O2—C1—C2—F2'	−21 (2)	Ag2^vi—N4—C12—C13	174.6 (6)
O1—C1—C2—F3'	41.4 (19)	C10—N3—C13—C12	−0.4 (12)
O2—C1—C2—F3'	−141.1 (17)	Ag2—N3—C13—C12	−176.2 (6)
O1—C1—C2—F2	106.6 (14)	C10—N3—C13—C14	−179.2 (9)
O2—C1—C2—F2	−75.9 (14)	Ag2—N3—C13—C14	5.0 (12)
Ag2—O3—C3—O4	167.7 (7)	N4—C12—C13—N3	1.4 (13)
Ag2—O3—C3—C4	−10.8 (14)	N4—C12—C13—C14	−179.8 (9)
Ag1—O4—C3—O3	6.9 (11)

Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) −x+1/2, y+1/2, −z+3/2; (iii) x−1/2, −y+1/2, z+1/2; (iv) x+1/2, −y+1/2, z−1/2; (v) −x+1/2, y−1/2, −z+1/2; (vi) −x+1/2, y−1/2, −z+3/2.