catena-Poly[ammonium [bis­(thio­cyanato)aurate(I)](Au-Au)]

In the title compound, {NH₄[Au(SCN)₂]}_n, the Au^I atom is in a linear configuration with the coordinating S atoms. The extended structure can be described as a one-dimensional polymeric chain with alternating Au-Au bond distances of 3.1409 (3) and 3.1723 (3) Å.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](N-C) = 0.007 Å
• R factor = 0.022
• wR factor = 0.059
• Data-to-parameter ratio = 16.1

checkCIF/PLATON results

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Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 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
   0 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
   0 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: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXTL.

catena-Poly[ammonium [bis(thiocyanato)gold(I)](Au—Au)]

Crystal data

(NH4N)[Au(NCS)2]	F(000) = 1184
Mr = 331.17	Dx = 3.240 Mg m^−3
Monoclinic, C2/c	Melting point: 164 ° with decomposition K
Hall symbol: -C 2yc	Cu Kα radiation, λ = 1.54184 Å
a = 12.9665 (2) Å	Cell parameters from 3756 reflections
b = 6.3132 (1) Å	θ = 5.3–67.7°
c = 17.6643 (3) Å	µ = 45.69 mm^−1
β = 110.122 (1)°	T = 150 K
V = 1357.74 (4) Å^3	Rod, colorless
Z = 8	0.11 × 0.04 × 0.03 mm

Data collection

SMART6000 CCD diffractometer	1209 independent reflections
Radiation source: fine-focus sealed tube	1123 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
Detector resolution: 0.83 pixels mm^-1	θmax = 67.7°, θmin = 5.3°
ω scans	h = −15→15
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	k = −6→7
Tmin = 0.061, Tmax = 0.256	l = −21→21
5457 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.022	H-atom parameters constrained
wR(F^2) = 0.059	w = 1/[σ^2(Fo^2) + (0.033P)^2 + 4.3348P] where P = (Fo^2 + 2Fc^2)/3
S = 1.16	(Δ/σ)max < 0.001
1209 reflections	Δρmax = 0.97 e Å^−3
75 parameters	Δρmin = −1.58 e Å^−3
0 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: 0.000284 (16)

Special details

Experimental. A suitable crystal was mounted on the tip of a glass fiber with paratone-N.

The final unit cell is obtained from the refinement of the XYZ weighted centroids of reflections above 20 σ(I).

Note that the absorption correction parameters Tmin and Tmax also reflect beam corrections, etc. As a result, the numerical values for Tmin and Tmax may differ from expected values based solely absorption effects and crystal size.

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
N3	0.3265 (3)	0.4904 (6)	0.4413 (2)	0.0247 (8)
H1	0.3677	0.6016	0.4700	0.037*
H2	0.3795	0.3984	0.4481	0.037*
H3	0.2768	0.4585	0.4629	0.037*
H4	0.2885	0.5604	0.3989	0.037*
Au1	0.5000	0.32757 (4)	0.2500	0.01534 (14)
Au2	0.5000	0.83005 (4)	0.2500	0.01348 (14)
S1	0.68661 (9)	0.31698 (17)	0.27506 (6)	0.0211 (3)
S2	0.51549 (10)	0.80341 (17)	0.38350 (6)	0.0226 (3)
N1	0.7635 (3)	0.5370 (7)	0.4234 (3)	0.0287 (9)
N2	0.5183 (3)	1.2261 (6)	0.4365 (2)	0.0235 (8)
C1	0.7301 (4)	0.4525 (7)	0.3623 (3)	0.0190 (9)
C2	0.5166 (3)	1.0562 (7)	0.4128 (2)	0.0145 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N3	0.028 (2)	0.021 (2)	0.0213 (19)	0.0007 (16)	0.0028 (16)	0.0032 (16)
Au1	0.0198 (2)	0.0153 (2)	0.00869 (19)	0.000	0.00201 (12)	0.000
Au2	0.01860 (19)	0.0152 (2)	0.00682 (18)	0.000	0.00463 (12)	0.000
S1	0.0214 (5)	0.0229 (6)	0.0191 (6)	0.0008 (4)	0.0070 (4)	−0.0029 (4)
S2	0.0431 (7)	0.0182 (5)	0.0087 (5)	0.0062 (5)	0.0117 (5)	0.0027 (4)
N1	0.021 (2)	0.034 (2)	0.026 (2)	0.0022 (17)	0.0003 (18)	−0.0086 (18)
N2	0.036 (2)	0.025 (2)	0.0115 (18)	0.0018 (17)	0.0104 (16)	−0.0011 (16)
C1	0.011 (2)	0.019 (2)	0.026 (3)	0.0030 (15)	0.0039 (18)	0.0024 (18)
C2	0.017 (2)	0.022 (2)	0.0049 (19)	0.0020 (15)	0.0039 (16)	0.0012 (16)

Geometric parameters (Å, º)

N3—H1	0.9211	Au1—Au2	3.1723 (3)
N3—H2	0.8757	Au2—S2	2.3030 (10)
N3—H3	0.8780	S1—C1	1.680 (5)
N3—H4	0.8635	S2—C2	1.676 (4)
Au1—S1	2.3062 (11)	N1—C1	1.148 (6)
Au1—Au2^i	3.1409 (3)	N2—C2	1.149 (6)
H1—N3—H2	98.7	Au2^i—Au1—Au2	180.0
H1—N3—H3	108.0	S2^ii—Au2—S2	171.63 (5)
H2—N3—H3	116.6	S2—Au2—Au1^iii	94.19 (3)
H1—N3—H4	97.9	C1—S1—Au1	99.22 (15)
H2—N3—H4	130.2	C2—S2—Au2	103.59 (15)
H3—N3—H4	102.0	N1—C1—S1	176.6 (4)
S1—Au1—S1^ii	176.68 (5)	N2—C2—S2	176.8 (4)
S1—Au1—Au2^i	88.34 (3)
Au2^i—Au1—S1—C1	−121.37 (16)	Au1^iii—Au2—S2—C2	1.00 (16)
Au2—Au1—S1—C1	58.63 (16)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H1···N2^iv	0.92	2.10	2.987 (6)	161
N3—H2···N2^i	0.88	2.17	3.020 (6)	163
N3—H3···N1^v	0.88	2.24	3.004 (6)	145

Symmetry codes: (i) x, y−1, z; (iv) −x+1, −y+2, −z+1; (v) −x+1, −y+1, −z+1.