catena-Poly[4,4′-bipyridinium(+) [argentate(I)-di-μ-iodo]]

In the crystal structure of the title compound, {(C₁₀H₉N₂)[AgI₂]}_n, both the cation and anion adopt chain motifs. A hydrogen bond links the positively charged pyridinium end of one cation to the neutral pyridyl end of an adjacent cation; the anions are bridged by two I atoms into a zigzag chain. The Ag atom in the chain exists in a nearly regular tetra­hedral environment, on a special position of site symmetry 2.

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean [sigma](I-Ag) = 0.001 Å
• Disorder in main residue
• R factor = 0.041
• wR factor = 0.117
• Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      50.00 Perc.

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
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
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 Ratio

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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, 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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[4,4'-bipyridinium(+) [argentate(I)-di-µ-iodo]]

Crystal data

(C10H9N2)[AgI2]	F(000) = 944
Mr = 518.86	Dx = 2.607 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2830 reflections
a = 13.6038 (9) Å	θ = 2.9–29.2°
b = 13.9457 (9) Å	µ = 6.17 mm^−1
c = 7.1524 (7) Å	T = 291 K
β = 103.031 (1)°	Block, red
V = 1322.0 (2) Å^3	0.38 × 0.27 × 0.16 mm
Z = 4

Data collection

Bruker APEX-II area-detector diffractometer	1463 independent reflections
Radiation source: fine-focus sealed tube	1392 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
φ and ω scans	θmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −17→16
Tmin = 0.128, Tmax = 0.373	k = −16→17
3879 measured reflections	l = −9→9

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.117	H-atom parameters constrained
S = 1.10	w = 1/[σ^2(Fo^2) + (0.066P)^2 + 8.4861P] where P = (Fo^2 + 2Fc^2)/3
1463 reflections	(Δ/σ)max = 0.001
123 parameters	Δρmax = 1.71 e Å^−3
19 restraints	Δρmin = −1.09 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I1	0.61981 (3)	0.38478 (3)	0.04533 (6)	0.0507 (2)
Ag1	0.5000	0.49576 (6)	0.2500	0.0562 (2)
N1	0.8051 (8)	0.3055 (8)	0.5044 (15)	0.041 (3)	0.50
N2	0.4454 (9)	−0.0565 (9)	0.5028 (16)	0.055 (4)	0.50
C1	0.8180 (10)	0.2197 (9)	0.4272 (15)	0.037 (4)	0.50
C2	0.7471 (8)	0.1475 (11)	0.4205 (16)	0.038 (3)	0.50
C3	0.6627 (8)	0.1655 (7)	0.4951 (15)	0.029 (2)	0.50
C4	0.6507 (11)	0.2546 (9)	0.5738 (19)	0.041 (4)	0.50
C5	0.7237 (9)	0.3236 (10)	0.5764 (17)	0.039 (4)	0.50
C6	0.5420 (10)	−0.0773 (12)	0.5036 (17)	0.050 (5)	0.50
C7	0.6142 (12)	−0.0074 (9)	0.4999 (18)	0.044 (4)	0.50
C8	0.5859 (7)	0.0884 (8)	0.4950 (17)	0.036 (3)	0.50
C9	0.4865 (8)	0.1107 (11)	0.4946 (18)	0.043 (3)	0.50
C10	0.4188 (11)	0.0365 (10)	0.4980 (16)	0.042 (4)	0.50
H1n	0.8497	0.3496	0.5077	0.050*	0.50
H1	0.8748	0.2088	0.3782	0.045*	0.50
H2	0.7557	0.0881	0.3672	0.045*	0.50
H4	0.5946	0.2674	0.6238	0.049*	0.50
H5	0.7165	0.3836	0.6287	0.047*	0.50
H6	0.5614	−0.1414	0.5067	0.060*	0.50
H7	0.6804	−0.0245	0.5006	0.053*	0.50
H9	0.4656	0.1743	0.4921	0.051*	0.50
H10	0.3521	0.0518	0.4969	0.050*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0546 (3)	0.0578 (3)	0.0399 (3)	0.0159 (2)	0.0112 (2)	0.0036 (2)
Ag1	0.0562 (4)	0.0567 (5)	0.0562 (4)	0.000	0.0135 (3)	0.000
N1	0.038 (6)	0.039 (6)	0.047 (6)	−0.017 (5)	0.009 (5)	0.002 (5)
N2	0.050 (8)	0.061 (9)	0.056 (7)	−0.028 (7)	0.019 (6)	−0.012 (6)
C1	0.027 (8)	0.045 (10)	0.042 (6)	−0.007 (6)	0.014 (6)	0.002 (6)
C2	0.027 (7)	0.045 (9)	0.043 (6)	−0.009 (6)	0.013 (5)	0.004 (6)
C3	0.026 (6)	0.030 (6)	0.031 (5)	−0.001 (4)	0.008 (4)	0.008 (4)
C4	0.037 (9)	0.035 (8)	0.056 (7)	−0.010 (6)	0.021 (6)	−0.005 (6)
C5	0.030 (9)	0.029 (8)	0.061 (8)	−0.008 (5)	0.017 (7)	−0.008 (6)
C6	0.058 (13)	0.037 (10)	0.058 (8)	−0.016 (7)	0.019 (9)	−0.007 (8)
C7	0.041 (9)	0.040 (9)	0.052 (7)	−0.005 (6)	0.011 (7)	−0.001 (6)
C8	0.029 (6)	0.033 (6)	0.045 (6)	−0.002 (5)	0.007 (5)	−0.004 (5)
C9	0.035 (8)	0.043 (10)	0.051 (7)	0.000 (6)	0.010 (6)	−0.001 (7)
C10	0.034 (9)	0.042 (10)	0.051 (7)	−0.004 (6)	0.012 (7)	−0.005 (8)

Geometric parameters (Å, º)

Ag1—I1	2.8759 (6)	C6—C7	1.388 (9)
Ag1—I1^i	2.8882 (6)	C7—C8	1.389 (9)
Ag1—I1^ii	2.8882 (6)	C8—C9	1.387 (9)
Ag1—I1^iii	2.8759 (6)	C9—C10	1.390 (9)
N1—C1	1.346 (9)	N1—H1n	0.86
N1—C5	1.347 (9)	C1—H1	0.93
N2—C6	1.345 (9)	C2—H2	0.93
N2—C10	1.345 (9)	C4—H4	0.93
C1—C2	1.389 (9)	C5—H5	0.93
C2—C3	1.393 (9)	C6—H6	0.93
C3—C4	1.388 (9)	C7—H7	0.93
C3—C8	1.499 (9)	C9—H9	0.93
C4—C5	1.380 (9)	C10—H10	0.93
Ag1—I1—Ag1^ii	76.74 (1)	C8—C9—C10	119 (1)
I1—Ag1—I1^i	113.05 (2)	N2—C10—C9	123 (1)
I1—Ag1—I1^ii	103.26 (1)	C1—N1—H1n	119.4
I1—Ag1—I1^iii	114.88 (3)	C5—N1—H1n	119.4
I1^i—Ag1—I1^iii	103.26 (1)	N1—C1—H1	119.8
I1^i—Ag1—I1^ii	109.54 (3)	C2—C1—H1	119.8
I1^ii—Ag1—I1^iii	113.05 (2)	C1—C2—H2	120.6
C1—N1—C5	121 (1)	C3—C2—H2	120.6
C6—N2—C10	118 (1)	C5—C4—H4	120.7
N1—C1—C2	120 (1)	C3—C4—H4	120.7
C1—C2—C3	119 (1)	N1—C5—H5	119.5
C4—C3—C2	120 (1)	C4—C5—H5	119.5
C4—C3—C8	120 (1)	N2—C6—H6	118.6
C2—C3—C8	120 (1)	C7—C6—H6	118.6
C5—C4—C3	119 (1)	C6—C7—H7	120.6
N1—C5—C4	121 (1)	C8—C7—H7	120.6
N2—C6—C7	123 (1)	C8—C9—H9	120.6
C6—C7—C8	119 (1)	C10—C9—H9	120.6
C9—C8—C7	119 (1)	N2—C10—H10	118.6
C9—C8—C3	121 (1)	C9—C10—H10	118.6
C7—C8—C3	120 (1)
Ag1^ii—I1—Ag1—I1^iii	123.553 (19)	N2—C6—C7—C8	0.0 (3)
Ag1^ii—I1—Ag1—I1^i	−118.28 (4)	C6—C7—C8—C9	0.2 (7)
Ag1^ii—I1—Ag1—I1^ii	0.0	C6—C7—C8—C3	178.7 (9)
C5—N1—C1—C2	−0.1 (3)	C4—C3—C8—C9	27 (1)
N1—C1—C2—C3	−0.1 (3)	C2—C3—C8—C9	−154.2 (7)
C1—C2—C3—C4	0.2 (6)	C4—C3—C8—C7	−151.3 (7)
C1—C2—C3—C8	−178.4 (8)	C2—C3—C8—C7	27 (1)
C2—C3—C4—C5	−0.1 (9)	C7—C8—C9—C10	−0.3 (9)
C8—C3—C4—C5	178.5 (9)	C3—C8—C9—C10	−179 (1)
C1—N1—C5—C4	0.1 (7)	C6—N2—C10—C9	−0.3 (7)
C3—C4—C5—N1	0.0 (9)	C8—C9—C10—N2	0.4 (9)
C10—N2—C6—C7	0.1 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1n···N2^iv	0.86	1.85	2.71 (1)	177

Symmetry code: (iv) x+1/2, y+1/2, z.