Crystal structure of catena-poly[[gold(I)-μ-cyanido-[di­aqua­bis­(2-phenyl­pyrazine)­iron(II)]-μ-cyanido] dicyanidogold(I)]

Cyanide anions bridge Fe^II and Au^I cations to form a one-dimensional polymeric compound with free di­cyano­aurate anions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.038
• wR factor = 0.084
• Data-to-parameter ratio = 18.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00833 Ang.
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      6.630 Check
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Fe1      --O1       .        5.5 s.u.
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1       (II)      .       2.08 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELX2018 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009) and Mercury (Macrae et al., 2008); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009), PLATON (Spek, 2009) and publCIF (Westrip, 2010).

catena-Poly[[gold(I)-µ-cyanido-[diaquabis(2-phenylpyrazine)iron(II)]-µ-cyanido] dicyanidogold(I)]

Crystal data

[AuFe(CN)2(C10H8N2)2(H2O)2][Au(CN)2]	F(000) = 1680
Mr = 902.26	Dx = 2.276 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 18.5306 (13) Å	Cell parameters from 2258 reflections
b = 10.4541 (3) Å	θ = 2.3–30.8°
c = 14.2522 (9) Å	µ = 11.70 mm^−1
β = 107.509 (7)°	T = 293 K
V = 2633.0 (3) Å^3	Plate, clear light yellow
Z = 4	0.3 × 0.3 × 0.1 mm

Data collection

Rigaku Xcalibur Eos diffractometer	3265 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2410 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
Detector resolution: 8.0797 pixels mm^-1	θmax = 28.3°, θmin = 2.3°
ω scans	h = −17→24
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2015)	k = −7→13
Tmin = 0.292, Tmax = 1.000	l = −18→16
7203 measured reflections

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)] = 0.038	Hydrogen site location: mixed
wR(F^2) = 0.084	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0308P)^2 + 0.2566P] where P = (Fo^2 + 2Fc^2)/3
3265 reflections	(Δ/σ)max = 0.001
173 parameters	Δρmax = 1.37 e Å^−3
0 restraints	Δρmin = −1.45 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	Uiso*/Ueq
Au1	0.500000	0.51420 (2)	0.750000	0.03916 (11)
Au2	0.500000	0.500000	0.500000	0.04886 (13)
Fe1	0.500000	1.01389 (8)	0.750000	0.0304 (3)
O1	0.4511 (3)	1.0197 (3)	0.8669 (2)	0.0440 (10)
H1A	0.461953	0.949471	0.898996	0.066*
H1B	0.474896	1.072647	0.910236	0.066*
C12	0.2099 (3)	0.8548 (6)	0.3359 (4)	0.0498 (16)
H12	0.177175	0.921680	0.337514	0.060*
N3	0.3852 (3)	1.0154 (3)	0.6414 (3)	0.0372 (11)
N1	0.500000	0.8124 (5)	0.750000	0.0381 (16)
C1	0.500000	0.7031 (6)	0.750000	0.0347 (18)
N4	0.2472 (3)	1.0277 (4)	0.4918 (3)	0.0487 (13)
C3	0.3652 (3)	0.9310 (4)	0.5669 (4)	0.0366 (13)
H3	0.398880	0.865572	0.565374	0.044*
C9	0.3032 (4)	0.6538 (5)	0.3300 (4)	0.0556 (17)
H9	0.335120	0.585689	0.328588	0.067*
C13	0.4723 (4)	0.3157 (6)	0.4880 (4)	0.0519 (17)
C7	0.2772 (3)	0.8418 (5)	0.4104 (4)	0.0355 (12)
C6	0.3334 (3)	1.1041 (5)	0.6411 (4)	0.0453 (15)
H6	0.343207	1.163949	0.691614	0.054*
N5	0.4606 (3)	0.2077 (5)	0.4804 (3)	0.0572 (15)
N2	0.500000	1.2164 (5)	0.750000	0.0465 (19)
C10	0.2365 (4)	0.6684 (6)	0.2558 (4)	0.0558 (18)
H10	0.222790	0.609994	0.204193	0.067*
C8	0.3230 (3)	0.7399 (5)	0.4067 (4)	0.0448 (15)
H8	0.368242	0.728887	0.456743	0.054*
C5	0.2662 (4)	1.1083 (5)	0.5674 (4)	0.0518 (16)
H5	0.231568	1.171427	0.570352	0.062*
C11	0.1910 (4)	0.7682 (6)	0.2584 (4)	0.0553 (17)
H11	0.146242	0.779119	0.207499	0.066*
C4	0.2977 (3)	0.9364 (4)	0.4927 (4)	0.0336 (12)
C2	0.500000	1.3240 (7)	0.750000	0.045 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Au1	0.0509 (2)	0.01133 (13)	0.0543 (2)	0.000	0.01452 (16)	0.000
Au2	0.0638 (3)	0.02992 (17)	0.0467 (2)	0.00972 (13)	0.00732 (17)	−0.00062 (12)
Fe1	0.0484 (7)	0.0125 (4)	0.0289 (5)	0.000	0.0094 (5)	0.000
O1	0.069 (3)	0.0265 (17)	0.035 (2)	0.0036 (17)	0.0132 (19)	−0.0003 (15)
C12	0.041 (4)	0.062 (4)	0.045 (4)	−0.003 (3)	0.011 (3)	−0.002 (3)
N3	0.045 (3)	0.025 (2)	0.041 (3)	0.0041 (18)	0.011 (2)	0.0012 (18)
N1	0.055 (5)	0.010 (2)	0.045 (4)	0.000	0.010 (3)	0.000
C1	0.038 (5)	0.026 (4)	0.041 (4)	0.000	0.013 (3)	0.000
N4	0.052 (3)	0.044 (2)	0.047 (3)	0.012 (2)	0.011 (2)	0.001 (2)
C3	0.043 (4)	0.023 (2)	0.042 (3)	−0.001 (2)	0.010 (3)	−0.003 (2)
C9	0.070 (5)	0.045 (3)	0.051 (4)	−0.004 (3)	0.018 (3)	−0.010 (3)
C13	0.071 (5)	0.041 (3)	0.040 (3)	0.012 (3)	0.011 (3)	−0.001 (3)
C7	0.036 (3)	0.034 (3)	0.037 (3)	−0.002 (2)	0.013 (2)	0.003 (2)
C6	0.058 (4)	0.034 (3)	0.044 (3)	0.011 (3)	0.015 (3)	−0.003 (2)
N5	0.083 (4)	0.040 (3)	0.047 (3)	0.006 (3)	0.017 (3)	−0.002 (2)
N2	0.075 (6)	0.018 (3)	0.041 (4)	0.000	0.010 (4)	0.000
C10	0.065 (5)	0.055 (4)	0.047 (4)	−0.023 (3)	0.016 (3)	−0.015 (3)
C8	0.045 (4)	0.043 (3)	0.041 (3)	−0.004 (2)	0.005 (3)	−0.008 (2)
C5	0.060 (4)	0.037 (3)	0.060 (4)	0.019 (3)	0.021 (3)	0.004 (3)
C11	0.042 (4)	0.079 (5)	0.037 (4)	−0.016 (3)	0.001 (3)	−0.006 (3)
C4	0.037 (3)	0.029 (2)	0.036 (3)	0.000 (2)	0.012 (2)	0.008 (2)
C2	0.067 (6)	0.019 (3)	0.046 (5)	0.000	0.014 (4)	0.000

Geometric parameters (Å, º)

Au1—C1	1.975 (7)	N4—C5	1.329 (7)
Au1—C2^i	1.988 (7)	N4—C4	1.333 (7)
Au2—C13^ii	1.988 (6)	C3—C4	1.376 (7)
Au2—C13	1.988 (6)	C3—H3	0.9300
Fe1—N1	2.107 (5)	C9—C10	1.373 (7)
Fe1—N2	2.117 (6)	C9—C8	1.377 (7)
Fe1—O1	2.122 (4)	C9—H9	0.9300
Fe1—O1^iii	2.122 (4)	C13—N5	1.149 (7)
Fe1—N3	2.223 (5)	C7—C8	1.374 (7)
Fe1—N3^iii	2.223 (5)	C7—C4	1.492 (7)
O1—H1A	0.8564	C6—C5	1.368 (7)
O1—H1B	0.8479	C6—H6	0.9300
C12—C7	1.380 (6)	N2—C2	1.125 (8)
C12—C11	1.390 (7)	C10—C11	1.349 (8)
C12—H12	0.9300	C10—H10	0.9300
N3—C6	1.333 (6)	C8—H8	0.9300
N3—C3	1.344 (6)	C5—H5	0.9300
N1—C1	1.143 (8)	C11—H11	0.9300
C1—Au1—C2^i	180	N3—C3—C4	123.4 (5)
C13^ii—Au2—C13	180	N3—C3—H3	118.3
N1—Fe1—N2	180	C4—C3—H3	118.3
O1—Fe1—O1^iii	176.73 (19)	C10—C9—C8	120.2 (6)
N3—Fe1—N3^iii	179.19 (19)	C10—C9—H9	119.9
N1—Fe1—O1	91.63 (9)	C8—C9—H9	119.9
N2—Fe1—O1	88.37 (9)	N2—C2—Au1^iv	180
N1—Fe1—O1^iii	91.63 (9)	N5—C13—Au2	175.8 (7)
N2—Fe1—O1^iii	88.37 (9)	C8—C7—C12	118.2 (5)
N1—Fe1—N3	90.40 (10)	C8—C7—C4	122.0 (5)
N2—Fe1—N3	89.60 (10)	C12—C7—C4	119.8 (5)
O1—Fe1—N3	90.09 (16)	N3—C6—C5	120.9 (5)
O1^iii—Fe1—N3	89.89 (16)	N3—C6—H6	119.6
N1—Fe1—N3^iii	90.40 (10)	C5—C6—H6	119.6
N2—Fe1—N3^iii	89.60 (10)	C11—C10—C9	119.3 (6)
O1—Fe1—N3^iii	89.89 (16)	C11—C10—H10	120.3
O1^iii—Fe1—N3^iii	90.09 (16)	C9—C10—H10	120.3
Fe1—O1—H1A	108.0	C7—C8—C9	121.2 (5)
Fe1—O1—H1B	109.9	C7—C8—H8	119.4
H1A—O1—H1B	100.6	C9—C8—H8	119.4
C7—C12—C11	120.1 (6)	N4—C5—C6	124.0 (5)
C7—C12—H12	120.0	N4—C5—H5	118.0
C11—C12—H12	120.0	C6—C5—H5	118.0
C6—N3—C3	115.3 (5)	C10—C11—C12	121.1 (6)
C6—N3—Fe1	123.0 (4)	C10—C11—H11	119.5
C3—N3—Fe1	121.6 (4)	C12—C11—H11	119.5
C1—N1—Fe1	180	N4—C4—C3	120.7 (5)
C2—N2—Fe1	180	N4—C4—C7	117.1 (5)
N1—C1—Au1	180	C3—C4—C7	122.3 (5)
C5—N4—C4	115.6 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N5^v	0.86	2.02	2.851 (6)	165
O1—H1B···N5^vi	0.85	2.18	3.023 (6)	178

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