catena-Poly[[[(acetonitrile-κN)silver(I)]-μ-bis­(pyrimidin-2-ylsulfan­yl)methane-κ²N¹:N^1′] tetra­fluoro­borate]

In the title complex, {[Ag(C₉H₈N₄S₂)(C₂H₃N)]BF₄}_n, the Ag^I atom shows trigonal–planar coordination, as it is coordinated by the N atoms from two bis­(pyrimidin-2-ylsulfan­yl)methane mol­ecules and the N-atom donor of an acetonitrile mol­ecule. The manner in which the donor mol­ecules connect to the Ag atoms leads to a linear chain structure. Adjacent chains are connected into a layer via weak Ag...S inter­actions.

Key indicators

• Single-crystal X-ray study
• T = 292 K
• Mean [sigma](C-C) = 0.007 Å
• Disorder in solvent or counterion
• R factor = 0.043
• wR factor = 0.127
• Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.74 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         B1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        B1'
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.

   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

   1 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

catena-Poly[[[(acetonitrile-κN)silver(I)]-µ-[bis(pyrimidin-2- ylsulfanyl)methane-κ²N¹:N^1'] tetrafluoroborate]

Crystal data

[Ag(C9H8N4S2)(C2H3N)]BF4	F(000) = 1856
Mr = 472.05	Dx = 1.957 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 1758 reflections
a = 8.7063 (12) Å	θ = 2.9–26.4°
b = 14.7402 (16) Å	µ = 1.57 mm^−1
c = 24.965 (2) Å	T = 292 K
V = 3203.9 (6) Å^3	Block, colorless
Z = 8	0.20 × 0.18 × 0.14 mm

Data collection

Bruker SMART 1000 CCD diffractometer	3322 independent reflections
Radiation source: fine-focus sealed tube	2441 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
φ and ω scans	θmax = 26.5°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→10
Tmin = 0.706, Tmax = 0.804	k = −17→18
17366 measured reflections	l = −31→23

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.043	H-atom parameters constrained
wR(F^2) = 0.127	w = 1/[σ^2(Fo^2) + (0.0613P)^2 + 2.423P] where P = (Fo^2 + 2Fc^2)/3
S = 1.18	(Δ/σ)max = 0.001
3322 reflections	Δρmax = 0.79 e Å^−3
253 parameters	Δρmin = −0.68 e Å^−3
98 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0078 (5)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ag1	0.74104 (5)	0.68288 (3)	0.773279 (15)	0.0510 (2)
S1	0.49758 (13)	0.32973 (7)	0.72762 (4)	0.0342 (3)
S2	0.48921 (13)	0.53320 (8)	0.73519 (4)	0.0348 (3)
N1	0.6916 (4)	0.6352 (2)	0.68747 (14)	0.0332 (8)
N2	0.5476 (5)	0.5385 (3)	0.63006 (15)	0.0403 (9)
N3	0.5960 (4)	0.2788 (2)	0.82168 (14)	0.0335 (8)
N4	0.3977 (5)	0.3901 (3)	0.82214 (15)	0.0410 (9)
C1	0.7653 (5)	0.6679 (3)	0.6445 (2)	0.0424 (11)
H1	0.8405	0.7119	0.6495	0.051*
C2	0.7337 (6)	0.6388 (4)	0.5936 (2)	0.0469 (12)
H2	0.7846	0.6627	0.5640	0.056*
C3	0.6237 (6)	0.5729 (3)	0.5880 (2)	0.0460 (12)
H3	0.6010	0.5514	0.5539	0.055*
C4	0.5862 (5)	0.5710 (3)	0.67714 (17)	0.0310 (9)
C5	0.3936 (5)	0.4318 (3)	0.71137 (18)	0.0338 (9)
H5A	0.2919	0.4286	0.7271	0.041*
H5B	0.3816	0.4356	0.6728	0.041*
C6	0.4956 (5)	0.3349 (3)	0.79814 (16)	0.0298 (9)
C7	0.5947 (6)	0.2797 (3)	0.87532 (18)	0.0427 (11)
H7	0.6640	0.2429	0.8935	0.051*
C8	0.4958 (7)	0.3323 (3)	0.90453 (19)	0.0518 (13)
H8	0.4950	0.3314	0.9418	0.062*
C9	0.3980 (7)	0.3865 (3)	0.8757 (2)	0.0531 (13)
H9	0.3283	0.4224	0.8943	0.064*
N5	0.6653 (5)	0.6047 (3)	0.85088 (19)	0.0570 (12)
C10	0.6647 (6)	0.5815 (3)	0.8936 (2)	0.0461 (12)
C11	0.6674 (10)	0.5514 (5)	0.9488 (2)	0.082 (2)
H11A	0.5644	0.5496	0.9625	0.122*
H11B	0.7277	0.5927	0.9698	0.122*
H11C	0.7118	0.4918	0.9507	0.122*
B1	0.5266 (7)	0.6771 (4)	0.4480 (2)	0.0428 (14)	0.860 (10)
F1	0.5264 (7)	0.6888 (3)	0.39453 (15)	0.0825 (17)	0.860 (10)
F2	0.4026 (7)	0.6296 (5)	0.4640 (3)	0.138 (3)	0.860 (10)
F3	0.6535 (8)	0.6321 (5)	0.4620 (2)	0.121 (3)	0.860 (10)
F4	0.5211 (9)	0.7592 (3)	0.4721 (2)	0.105 (2)	0.860 (10)
B1'	0.501 (3)	0.6763 (14)	0.4574 (9)	0.0428 (14)	0.140 (10)
F1'	0.553 (4)	0.5928 (13)	0.4695 (10)	0.066 (8)	0.140 (10)
F2'	0.387 (4)	0.698 (3)	0.4915 (15)	0.18 (2)	0.140 (10)
F3'	0.616 (4)	0.7365 (19)	0.4639 (13)	0.100 (10)	0.140 (10)
F4'	0.446 (4)	0.676 (2)	0.4070 (11)	0.100 (10)	0.140 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ag1	0.0622 (3)	0.0535 (3)	0.0373 (3)	−0.01899 (19)	−0.01044 (17)	0.00249 (16)
S1	0.0395 (6)	0.0309 (5)	0.0324 (6)	0.0007 (4)	0.0012 (4)	−0.0009 (4)
S2	0.0412 (6)	0.0325 (6)	0.0306 (6)	−0.0053 (5)	0.0013 (5)	−0.0009 (4)
N1	0.0354 (19)	0.0323 (18)	0.0318 (19)	0.0024 (16)	−0.0014 (15)	−0.0002 (15)
N2	0.053 (2)	0.035 (2)	0.033 (2)	−0.0031 (18)	0.0006 (17)	−0.0031 (17)
N3	0.037 (2)	0.0309 (18)	0.0329 (19)	0.0012 (15)	−0.0006 (15)	−0.0013 (15)
N4	0.042 (2)	0.045 (2)	0.035 (2)	0.0087 (18)	0.0054 (17)	−0.0017 (17)
C1	0.040 (3)	0.041 (3)	0.046 (3)	−0.006 (2)	0.002 (2)	0.005 (2)
C2	0.053 (3)	0.053 (3)	0.035 (3)	−0.004 (2)	0.011 (2)	0.005 (2)
C3	0.055 (3)	0.048 (3)	0.035 (3)	0.006 (2)	0.000 (2)	−0.004 (2)
C4	0.028 (2)	0.028 (2)	0.037 (2)	0.0046 (17)	0.0012 (17)	0.0008 (17)
C5	0.034 (2)	0.032 (2)	0.035 (2)	−0.0072 (18)	−0.0054 (18)	0.0044 (18)
C6	0.034 (2)	0.0207 (18)	0.035 (2)	−0.0043 (16)	0.0001 (18)	0.0000 (16)
C7	0.053 (3)	0.038 (2)	0.036 (3)	0.002 (2)	−0.007 (2)	0.003 (2)
C8	0.076 (4)	0.050 (3)	0.029 (2)	0.009 (3)	0.003 (3)	−0.004 (2)
C9	0.068 (4)	0.049 (3)	0.042 (3)	0.014 (3)	0.014 (3)	−0.005 (2)
N5	0.061 (3)	0.062 (3)	0.048 (3)	−0.012 (2)	0.008 (2)	0.002 (2)
C10	0.050 (3)	0.044 (3)	0.044 (3)	−0.004 (2)	0.004 (2)	0.002 (2)
C11	0.116 (6)	0.080 (5)	0.049 (4)	−0.009 (4)	−0.010 (4)	0.010 (3)
B1	0.050 (3)	0.043 (3)	0.035 (3)	0.001 (3)	0.003 (3)	0.002 (2)
F1	0.117 (4)	0.089 (3)	0.041 (2)	0.012 (3)	−0.004 (2)	0.011 (2)
F2	0.127 (5)	0.141 (5)	0.146 (5)	−0.064 (4)	0.061 (4)	−0.018 (4)
F3	0.102 (5)	0.161 (6)	0.099 (4)	0.069 (4)	−0.002 (3)	0.027 (4)
F4	0.144 (5)	0.077 (3)	0.093 (4)	0.017 (3)	−0.023 (3)	−0.042 (3)
B1'	0.050 (3)	0.043 (3)	0.035 (3)	0.001 (3)	0.003 (3)	0.002 (2)
F1'	0.083 (12)	0.053 (11)	0.063 (11)	0.010 (8)	−0.014 (9)	0.007 (8)
F2'	0.18 (2)	0.18 (2)	0.18 (2)	0.001 (10)	0.010 (10)	−0.004 (10)
F3'	0.101 (12)	0.099 (11)	0.101 (11)	−0.002 (7)	0.000 (7)	−0.003 (7)
F4'	0.101 (12)	0.099 (11)	0.101 (11)	−0.002 (7)	0.000 (7)	−0.003 (7)

Geometric parameters (Å, º)

Ag1—N1	2.295 (4)	C5—H5A	0.9700
Ag1—N3^i	2.340 (4)	C5—H5B	0.9700
Ag1—N5	2.349 (5)	C7—C8	1.370 (7)
S1—C6	1.762 (4)	C7—H7	0.9300
S1—C5	1.802 (4)	C8—C9	1.371 (7)
S2—C4	1.767 (4)	C8—H8	0.9300
S2—C5	1.812 (4)	C9—H9	0.9300
N1—C1	1.339 (6)	N5—C10	1.121 (6)
N1—C4	1.344 (6)	C10—C11	1.447 (8)
N2—C4	1.313 (6)	C11—H11A	0.9600
N2—C3	1.341 (6)	C11—H11B	0.9600
N3—C6	1.338 (5)	C11—H11C	0.9600
N3—C7	1.339 (5)	B1—F3	1.335 (6)
N3—Ag1^ii	2.340 (4)	B1—F1	1.346 (6)
N4—C6	1.323 (5)	B1—F2	1.347 (7)
N4—C9	1.338 (6)	B1—F4	1.353 (6)
C1—C2	1.371 (7)	B1'—F4'	1.344 (11)
C1—H1	0.9300	B1'—F1'	1.344 (11)
C2—C3	1.371 (7)	B1'—F3'	1.345 (11)
C2—H2	0.9300	B1'—F2'	1.347 (11)
C3—H3	0.9300
N1—Ag1—N3^i	141.32 (13)	N4—C6—S1	119.0 (3)
N1—Ag1—N5	124.56 (15)	N3—C6—S1	114.0 (3)
N3^i—Ag1—N5	92.35 (14)	N3—C7—C8	122.9 (5)
C6—S1—C5	100.6 (2)	N3—C7—H7	118.6
C4—S2—C5	102.2 (2)	C8—C7—H7	118.6
C1—N1—C4	115.3 (4)	C7—C8—C9	116.2 (5)
C1—N1—Ag1	123.2 (3)	C7—C8—H8	121.9
C4—N1—Ag1	121.5 (3)	C9—C8—H8	121.9
C4—N2—C3	115.8 (4)	N4—C9—C8	123.3 (5)
C6—N3—C7	115.3 (4)	N4—C9—H9	118.3
C6—N3—Ag1^ii	122.8 (3)	C8—C9—H9	118.3
C7—N3—Ag1^ii	121.8 (3)	C10—N5—Ag1	159.5 (4)
C6—N4—C9	115.3 (4)	N5—C10—C11	178.8 (7)
N1—C1—C2	122.3 (4)	C10—C11—H11A	109.5
N1—C1—H1	118.8	C10—C11—H11B	109.5
C2—C1—H1	118.8	H11A—C11—H11B	109.5
C3—C2—C1	117.1 (4)	C10—C11—H11C	109.5
C3—C2—H2	121.5	H11A—C11—H11C	109.5
C1—C2—H2	121.5	H11B—C11—H11C	109.5
N2—C3—C2	122.3 (5)	F3—B1—F1	109.0 (5)
N2—C3—H3	118.8	F3—B1—F2	109.1 (6)
C2—C3—H3	118.8	F1—B1—F2	111.1 (6)
N2—C4—N1	127.1 (4)	F3—B1—F4	110.9 (6)
N2—C4—S2	119.8 (3)	F1—B1—F4	109.1 (5)
N1—C4—S2	113.0 (3)	F2—B1—F4	107.7 (6)
S1—C5—S2	112.6 (2)	F4'—B1'—F1'	108.8 (11)
S1—C5—H5A	109.1	F4'—B1'—F3'	112.4 (12)
S2—C5—H5A	109.1	F1'—B1'—F3'	109.2 (12)
S1—C5—H5B	109.1	F4'—B1'—F2'	109.4 (12)
S2—C5—H5B	109.1	F1'—B1'—F2'	108.6 (12)
H5A—C5—H5B	107.8	F3'—B1'—F2'	108.3 (12)
N4—C6—N3	127.0 (4)
N3^i—Ag1—N1—C1	−3.5 (5)	C6—S1—C5—S2	61.7 (3)
N5—Ag1—N1—C1	−163.5 (3)	C4—S2—C5—S1	98.1 (3)
N3^i—Ag1—N1—C4	175.8 (3)	C9—N4—C6—N3	−2.1 (7)
N5—Ag1—N1—C4	15.8 (4)	C9—N4—C6—S1	176.6 (4)
C4—N1—C1—C2	0.9 (7)	C7—N3—C6—N4	0.3 (7)
Ag1—N1—C1—C2	−179.8 (4)	Ag1^ii—N3—C6—N4	178.8 (3)
N1—C1—C2—C3	−0.9 (7)	C7—N3—C6—S1	−178.5 (3)
C4—N2—C3—C2	−0.8 (7)	Ag1^ii—N3—C6—S1	0.0 (4)
C1—C2—C3—N2	0.9 (8)	C5—S1—C6—N4	16.2 (4)
C3—N2—C4—N1	0.8 (7)	C5—S1—C6—N3	−164.9 (3)
C3—N2—C4—S2	178.0 (3)	C6—N3—C7—C8	1.4 (7)
C1—N1—C4—N2	−0.8 (6)	Ag1^ii—N3—C7—C8	−177.1 (4)
Ag1—N1—C4—N2	179.8 (3)	N3—C7—C8—C9	−1.1 (8)
C1—N1—C4—S2	−178.2 (3)	C6—N4—C9—C8	2.4 (8)
Ag1—N1—C4—S2	2.4 (4)	C7—C8—C9—N4	−0.9 (9)
C5—S2—C4—N2	15.6 (4)	N1—Ag1—N5—C10	155.9 (13)
C5—S2—C4—N1	−166.8 (3)	N3^i—Ag1—N5—C10	−11.8 (13)

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