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The structure of the 2,2′-bipyridyl adduct poly[(μ
2-2,2′-bipyridyl-κ
3N,
N′:
N)di-μ
3-cyanido-κ
6C:
N:
N-gold(I)potassium(I)], [AuK(CN)
2(C
10H
8N
2)]
n, (
1) (space group
P2
1), has been redetermined [previous determination: Jones
et al. (1980).
Acta Cryst. B
36, 160–162]. The bipyridyl ligands coordinate only the potassium ion, which has a coordination sphere consisting of seven N-atom donors; gold(I) remains in the form of linear dicyanidoaurate(I) ions. The extended structure consists of layers in which the Au
I atoms form chains parallel to the short
a axis, with Au
Au contacts of 3.7286 (1) Å, whereas the chains of potassium ions, which are also parallel to
a, are bridged by bipyridyl and dicyanidoaurate residues. The analogous 1,10-phenanthroline adduct, namely poly[di-μ
3-cyanido-κ
6C:
N:
N-(μ
2-1,10-phenanthroline-κ
3N,
N′:
N)gold(I)potassium(I)], [AuK(CN)
2(C
12H
8N
2)]
n, (
2), crystallizes as nonmerohedral twins in the space group
C2/
c. The packing is closely related to that of (
1), but the chains are now parallel to the short
b axis and the layers are parallel to (10
). The two independent Au
I atoms occupy special positions on inversion centres and twofold axes; the Au
Au contacts are 3.6771 (2) Å.
Supporting information
CCDC references: 1584306; 1584305
For both structures, data collection: CrysAlis PRO (Rigaku Oxford Diffraction, 2015); cell refinement: CrysAlis PRO (Rigaku Oxford Diffraction, 2015); data reduction: CrysAlis PRO (Rigaku Oxford Diffraction, 2015); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: XP (Siemens, 1994). Software used to prepare material for publication: SHELXL97 for (1); SHELXL2017 for (2).
Poly[(µ
2-2,2'-bipyridyl-
κ3N,
N':
N)di-µ
3-cyanido-
κ6C:
N:
N-gold(I)potassium(I)] (1)
top
Crystal data top
[AuK(CN)2(C10H8N2)] | F(000) = 412 |
Mr = 444.29 | Dx = 2.329 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 3.72856 (13) Å | Cell parameters from 17376 reflections |
b = 18.8381 (4) Å | θ = 2.5–30.8° |
c = 9.1981 (2) Å | µ = 11.93 mm−1 |
β = 101.337 (3)° | T = 100 K |
V = 633.46 (3) Å3 | Lath, colourless |
Z = 2 | 0.20 × 0.05 × 0.03 mm |
Data collection top
Oxford Diffraction Xcalibur Eos diffractometer | 3792 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 3671 reflections with I > 2σ(I) |
Detector resolution: 16.1419 pixels mm-1 | Rint = 0.038 |
ω scan | θmax = 30.9°, θmin = 2.2° |
Absorption correction: multi-scan (CrysAlis PRO; Rigaku Oxford Diffraction, 2015) | h = −5→5 |
Tmin = 0.569, Tmax = 1.000 | k = −27→26 |
33810 measured reflections | l = −13→13 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.015 | H-atom parameters constrained |
wR(F2) = 0.030 | w = 1/[σ2(Fo2) + (0.0106P)2 + 0.399P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
3792 reflections | Δρmax = 1.13 e Å−3 |
163 parameters | Δρmin = −0.75 e Å−3 |
1 restraint | Absolute structure: Flack x determined using 1700 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013) |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.014 (3) |
Special details top
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. |
Refinement. CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Au1 | 0.00381 (3) | 0.25092 (2) | 0.98032 (2) | 0.01365 (4) | |
K1 | 0.2679 (3) | 0.50836 (5) | 0.75067 (10) | 0.01257 (17) | |
N1 | −0.1879 (10) | 0.40128 (19) | 0.8414 (4) | 0.0182 (7) | |
C1 | −0.1144 (11) | 0.3473 (2) | 0.8962 (4) | 0.0146 (8) | |
N2 | 0.1704 (10) | 0.09486 (19) | 1.0918 (4) | 0.0176 (7) | |
C2 | 0.1130 (11) | 0.1525 (2) | 1.0540 (4) | 0.0148 (8) | |
N11 | 0.6390 (9) | 0.48670 (17) | 0.4907 (4) | 0.0139 (6) | |
C12 | 0.6661 (10) | 0.5326 (2) | 0.3804 (4) | 0.0121 (7) | |
C13 | 0.5964 (12) | 0.5116 (3) | 0.2314 (5) | 0.0194 (10) | |
H13 | 0.620167 | 0.544535 | 0.155721 | 0.023* | |
C14 | 0.4925 (12) | 0.4421 (2) | 0.1956 (4) | 0.0192 (8) | |
H14 | 0.448875 | 0.426571 | 0.095448 | 0.023* | |
C15 | 0.4535 (11) | 0.3960 (2) | 0.3074 (5) | 0.0183 (8) | |
H15 | 0.374788 | 0.348496 | 0.285694 | 0.022* | |
C16 | 0.5317 (11) | 0.4202 (2) | 0.4526 (4) | 0.0171 (8) | |
H16 | 0.507842 | 0.387889 | 0.529345 | 0.021* | |
N21 | 0.9864 (9) | 0.61680 (18) | 0.5568 (4) | 0.0140 (6) | |
C22 | 0.7697 (11) | 0.6068 (2) | 0.4228 (4) | 0.0120 (7) | |
C23 | 0.6449 (11) | 0.6628 (2) | 0.3283 (4) | 0.0160 (8) | |
H23 | 0.494136 | 0.654060 | 0.234077 | 0.019* | |
C24 | 0.7425 (11) | 0.7315 (2) | 0.3726 (5) | 0.0174 (9) | |
H24 | 0.658213 | 0.770587 | 0.309896 | 0.021* | |
C25 | 0.9645 (10) | 0.7422 (4) | 0.5098 (4) | 0.0160 (11) | |
H25 | 1.036238 | 0.788707 | 0.543429 | 0.019* | |
C26 | 1.0803 (11) | 0.6835 (2) | 0.5973 (4) | 0.0158 (8) | |
H26 | 1.234960 | 0.690988 | 0.691198 | 0.019* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Au1 | 0.01722 (7) | 0.01062 (6) | 0.01254 (5) | 0.00043 (9) | 0.00152 (4) | 0.00143 (17) |
K1 | 0.0127 (4) | 0.0117 (4) | 0.0128 (4) | 0.0005 (4) | 0.0012 (3) | 0.0008 (3) |
N1 | 0.0161 (19) | 0.0161 (17) | 0.0224 (17) | −0.0005 (14) | 0.0038 (13) | 0.0028 (13) |
C1 | 0.013 (2) | 0.0157 (19) | 0.0152 (17) | −0.0023 (15) | 0.0024 (14) | −0.0023 (14) |
N2 | 0.0166 (19) | 0.0168 (17) | 0.0199 (17) | 0.0001 (13) | 0.0049 (13) | 0.0035 (13) |
C2 | 0.013 (2) | 0.0173 (19) | 0.0141 (17) | −0.0002 (15) | 0.0034 (14) | −0.0003 (14) |
N11 | 0.0154 (17) | 0.0127 (16) | 0.0141 (15) | 0.0015 (12) | 0.0037 (12) | 0.0007 (12) |
C12 | 0.0081 (18) | 0.0143 (18) | 0.0142 (17) | 0.0006 (14) | 0.0031 (13) | −0.0008 (13) |
C13 | 0.015 (2) | 0.029 (3) | 0.013 (2) | −0.003 (2) | 0.0023 (17) | 0.0012 (18) |
C14 | 0.014 (2) | 0.028 (2) | 0.0151 (18) | −0.0030 (16) | 0.0019 (15) | −0.0063 (16) |
C15 | 0.014 (2) | 0.020 (2) | 0.021 (2) | −0.0011 (16) | 0.0022 (15) | −0.0053 (15) |
C16 | 0.019 (2) | 0.0173 (19) | 0.0168 (18) | 0.0025 (15) | 0.0069 (15) | 0.0022 (15) |
N21 | 0.0132 (17) | 0.0156 (16) | 0.0128 (14) | 0.0008 (13) | 0.0013 (12) | 0.0006 (12) |
C22 | 0.0094 (19) | 0.0153 (18) | 0.0119 (16) | −0.0008 (14) | 0.0035 (13) | 0.0014 (13) |
C23 | 0.012 (2) | 0.020 (2) | 0.0157 (18) | 0.0030 (15) | 0.0030 (14) | 0.0042 (15) |
C24 | 0.014 (2) | 0.018 (2) | 0.0217 (18) | 0.0048 (14) | 0.0080 (15) | 0.0068 (13) |
C25 | 0.0145 (17) | 0.012 (3) | 0.0234 (16) | 0.0005 (17) | 0.0075 (13) | 0.0002 (17) |
C26 | 0.014 (2) | 0.0192 (19) | 0.0143 (18) | −0.0003 (15) | 0.0020 (14) | −0.0007 (14) |
Geometric parameters (Å, º) top
Au1—C2 | 1.988 (4) | C13—H13 | 0.9500 |
Au1—C1 | 1.989 (4) | C14—C15 | 1.376 (6) |
K1—N21i | 2.778 (3) | C14—H14 | 0.9500 |
K1—N2ii | 2.819 (4) | C15—C16 | 1.387 (5) |
K1—N1 | 2.866 (4) | C15—H15 | 0.9500 |
K1—N1iii | 2.866 (4) | C16—H16 | 0.9500 |
K1—N2iv | 2.891 (4) | N21—C26 | 1.337 (5) |
K1—N11 | 3.017 (3) | N21—C22 | 1.348 (5) |
K1—N11i | 3.030 (3) | C22—C23 | 1.388 (5) |
N1—C1 | 1.144 (5) | C23—C24 | 1.384 (6) |
N2—C2 | 1.148 (5) | C23—H23 | 0.9500 |
N11—C16 | 1.340 (5) | C24—C25 | 1.381 (5) |
N11—C12 | 1.351 (5) | C24—H24 | 0.9500 |
C12—C13 | 1.401 (6) | C25—C26 | 1.386 (7) |
C12—C22 | 1.482 (5) | C25—H25 | 0.9500 |
C13—C14 | 1.386 (7) | C26—H26 | 0.9500 |
| | | |
C2—Au1—C1 | 177.03 (16) | N11—C12—C13 | 121.8 (4) |
N21i—K1—N2ii | 93.07 (10) | N11—C12—C22 | 117.4 (3) |
N21i—K1—N1 | 122.25 (11) | C13—C12—C22 | 120.9 (4) |
N2ii—K1—N1 | 132.88 (11) | C14—C13—C12 | 119.2 (4) |
N21i—K1—N1iii | 149.41 (11) | C14—C13—H13 | 120.4 |
N2ii—K1—N1iii | 81.10 (10) | C12—C13—H13 | 120.4 |
N1—K1—N1iii | 81.15 (9) | C15—C14—C13 | 119.0 (4) |
N21i—K1—N2iv | 74.19 (10) | C15—C14—H14 | 120.5 |
N2ii—K1—N2iv | 81.53 (9) | C13—C14—H14 | 120.5 |
N1—K1—N2iv | 79.91 (10) | C14—C15—C16 | 118.6 (4) |
N1iii—K1—N2iv | 133.50 (11) | C14—C15—H15 | 120.7 |
N21i—K1—N11 | 76.41 (10) | C16—C15—H15 | 120.7 |
N2ii—K1—N11 | 94.33 (10) | N11—C16—C15 | 123.7 (4) |
N1—K1—N11 | 121.76 (10) | N11—C16—K1 | 57.9 (2) |
N1iii—K1—N11 | 74.16 (10) | C15—C16—K1 | 150.5 (3) |
N2iv—K1—N11 | 150.01 (10) | N11—C16—H16 | 118.1 |
N21i—K1—N11i | 57.06 (9) | C15—C16—H16 | 118.1 |
N2ii—K1—N11i | 149.88 (10) | K1—C16—H16 | 68.9 |
N1—K1—N11i | 73.97 (10) | C26—N21—C22 | 117.6 (3) |
N1iii—K1—N11i | 121.92 (10) | C26—N21—K1iii | 117.8 (2) |
N2iv—K1—N11i | 92.60 (10) | C22—N21—K1iii | 124.5 (3) |
N11—K1—N11i | 76.14 (8) | N21—C22—C23 | 122.2 (4) |
C1—N1—K1 | 130.5 (3) | N21—C22—C12 | 116.8 (3) |
C1—N1—K1i | 148.0 (3) | C23—C22—C12 | 120.9 (3) |
K1—N1—K1i | 81.15 (9) | C24—C23—C22 | 119.3 (4) |
N1—C1—Au1 | 176.8 (4) | C24—C23—H23 | 120.3 |
C2—N2—K1v | 141.1 (3) | C22—C23—H23 | 120.3 |
C2—N2—K1vi | 126.6 (3) | C25—C24—C23 | 118.8 (4) |
K1v—N2—K1vi | 81.53 (9) | C25—C24—H24 | 120.6 |
N2—C2—Au1 | 177.7 (4) | C23—C24—H24 | 120.6 |
C16—N11—C12 | 117.6 (3) | C24—C25—C26 | 118.5 (5) |
C16—N11—K1 | 100.0 (2) | C24—C25—H25 | 120.8 |
C12—N11—K1 | 128.5 (2) | C26—C25—H25 | 120.8 |
C16—N11—K1iii | 118.5 (3) | N21—C26—C25 | 123.6 (4) |
C12—N11—K1iii | 110.2 (2) | N21—C26—H26 | 118.2 |
K1—N11—K1iii | 76.14 (8) | C25—C26—H26 | 118.2 |
| | | |
C16—N11—C12—C13 | −1.9 (6) | C14—C15—C16—K1 | 84.2 (7) |
K1—N11—C12—C13 | −133.8 (3) | C26—N21—C22—C23 | 0.0 (6) |
K1iii—N11—C12—C13 | 138.1 (3) | K1iii—N21—C22—C23 | −178.1 (3) |
C16—N11—C12—C22 | 177.5 (3) | C26—N21—C22—C12 | −179.5 (3) |
K1—N11—C12—C22 | 45.6 (5) | K1iii—N21—C22—C12 | 2.4 (5) |
K1iii—N11—C12—C22 | −42.4 (4) | N11—C12—C22—N21 | 30.3 (5) |
N11—C12—C13—C14 | 0.8 (7) | C13—C12—C22—N21 | −150.3 (4) |
C22—C12—C13—C14 | −178.6 (4) | N11—C12—C22—C23 | −149.2 (4) |
C12—C13—C14—C15 | 1.3 (7) | C13—C12—C22—C23 | 30.2 (6) |
C13—C14—C15—C16 | −2.1 (6) | N21—C22—C23—C24 | −0.6 (6) |
C12—N11—C16—C15 | 1.1 (6) | C12—C22—C23—C24 | 179.0 (4) |
K1—N11—C16—C15 | 144.8 (4) | C22—C23—C24—C25 | 0.5 (6) |
K1iii—N11—C16—C15 | −135.7 (4) | C23—C24—C25—C26 | 0.0 (6) |
C12—N11—C16—K1 | −143.7 (4) | C22—N21—C26—C25 | 0.6 (6) |
K1iii—N11—C16—K1 | 79.58 (19) | K1iii—N21—C26—C25 | 178.8 (3) |
C14—C15—C16—N11 | 1.0 (6) | C24—C25—C26—N21 | −0.6 (6) |
Symmetry codes: (i) x−1, y, z; (ii) −x+1, y+1/2, −z+2; (iii) x+1, y, z; (iv) −x, y+1/2, −z+2; (v) −x+1, y−1/2, −z+2; (vi) −x, y−1/2, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C13—H13···N2vii | 0.95 | 2.72 | 3.616 (6) | 158 |
Symmetry code: (vii) −x+1, y+1/2, −z+1. |
Poly[di-µ
3-cyanido-
κ6C:
N:
N-(µ
2-1,10-phenanthroline-
κ3N,
N':
N)gold(I)potassium(I)] (2)
top
Crystal data top
[AuK(CN)2(C12H8N2)] | F(000) = 1744 |
Mr = 468.31 | Dx = 2.336 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 41.202 (3) Å | Cell parameters from 9090 reflections |
b = 3.67714 (16) Å | θ = 3.0–28.5° |
c = 19.5967 (14) Å | µ = 11.35 mm−1 |
β = 116.232 (9)° | T = 105 K |
V = 2663.2 (3) Å3 | Needle, colourless |
Z = 8 | 0.24 × 0.02 × 0.01 mm |
Data collection top
Oxford Diffraction Xcalibur Eos diffractometer | 6294 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 3789 reflections with I > 2σ(I) |
Detector resolution: 16.1419 pixels mm-1 | θmax = 29.4°, θmin = 2.2° |
ω–scan | h = −56→55 |
Absorption correction: multi-scan (CrysAlis PRO; Rigaku Oxford Diffraction, 2015) | k = −5→5 |
Tmin = 0.847, Tmax = 1.000 | l = −26→26 |
6294 measured reflections | |
Refinement top
Refinement on F2 | 96 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.033 | H-atom parameters constrained |
wR(F2) = 0.037 | w = 1/[σ2(Fo2) + (0.0075P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.74 | (Δ/σ)max = 0.002 |
6294 reflections | Δρmax = 2.47 e Å−3 |
184 parameters | Δρmin = −1.12 e Å−3 |
Special details top
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. |
Refinement. Refined as a 2-component twin |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Au1 | 0.250000 | 0.250000 | 0.500000 | 0.01367 (8) | |
Au2 | 0.500000 | 0.43336 (7) | 0.750000 | 0.01282 (8) | |
K1 | 0.37760 (3) | −0.1119 (3) | 0.48572 (6) | 0.0138 (3) | |
N1 | 0.32425 (10) | 0.3712 (10) | 0.4944 (2) | 0.0178 (11) | |
C1 | 0.29712 (13) | 0.3306 (12) | 0.4951 (3) | 0.0169 (13) | |
N2 | 0.42846 (10) | 0.4119 (10) | 0.5972 (2) | 0.0168 (10) | |
C2 | 0.45444 (13) | 0.4240 (13) | 0.6526 (3) | 0.0147 (12) | |
N11 | 0.41286 (10) | 0.3757 (10) | 0.4134 (2) | 0.0126 (10) | |
N21 | 0.34013 (10) | 0.5067 (10) | 0.3440 (2) | 0.0104 (10) | |
C3 | 0.44829 (13) | 0.3181 (12) | 0.4463 (3) | 0.0152 (14) | |
H3 | 0.461480 | 0.368645 | 0.499039 | 0.018* | |
C4 | 0.46732 (12) | 0.1863 (12) | 0.4070 (3) | 0.0169 (13) | |
H4 | 0.492773 | 0.152104 | 0.432635 | 0.020* | |
C5 | 0.44855 (12) | 0.1085 (12) | 0.3315 (3) | 0.0150 (12) | |
H5 | 0.460990 | 0.014662 | 0.304498 | 0.018* | |
C6 | 0.41127 (12) | 0.1651 (12) | 0.2935 (3) | 0.0121 (12) | |
C7 | 0.39000 (12) | 0.0889 (12) | 0.2152 (3) | 0.0164 (12) | |
H7 | 0.401438 | −0.005720 | 0.186241 | 0.020* | |
C8 | 0.35438 (13) | 0.1465 (12) | 0.1812 (3) | 0.0173 (13) | |
H8 | 0.340948 | 0.089247 | 0.128851 | 0.021* | |
C9 | 0.33601 (12) | 0.2935 (12) | 0.2225 (3) | 0.0126 (12) | |
C10 | 0.29883 (12) | 0.3652 (12) | 0.1885 (3) | 0.0174 (13) | |
H10 | 0.284551 | 0.313625 | 0.136057 | 0.021* | |
C11 | 0.28326 (12) | 0.5087 (12) | 0.2307 (3) | 0.0163 (13) | |
H11 | 0.258185 | 0.565522 | 0.208011 | 0.020* | |
C12 | 0.30485 (13) | 0.5711 (13) | 0.3081 (3) | 0.0156 (13) | |
H12 | 0.293435 | 0.666501 | 0.337024 | 0.019* | |
C13 | 0.35579 (12) | 0.3739 (12) | 0.3007 (3) | 0.0108 (12) | |
C14 | 0.39434 (12) | 0.3044 (12) | 0.3381 (3) | 0.0109 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Au1 | 0.01307 (17) | 0.01568 (19) | 0.01347 (18) | 0.00033 (13) | 0.00698 (14) | 0.00015 (15) |
Au2 | 0.01261 (18) | 0.01431 (19) | 0.01240 (18) | 0.000 | 0.00631 (15) | 0.000 |
K1 | 0.0151 (6) | 0.0113 (7) | 0.0157 (6) | −0.0011 (5) | 0.0074 (5) | −0.0015 (5) |
N1 | 0.021 (3) | 0.014 (3) | 0.023 (3) | 0.0015 (19) | 0.014 (2) | 0.002 (2) |
C1 | 0.020 (2) | 0.013 (2) | 0.016 (2) | 0.0007 (17) | 0.0068 (18) | 0.0014 (17) |
N2 | 0.019 (2) | 0.014 (2) | 0.014 (3) | 0.0013 (19) | 0.004 (2) | 0.001 (2) |
C2 | 0.017 (2) | 0.011 (2) | 0.020 (2) | −0.0001 (18) | 0.0112 (18) | 0.0001 (19) |
N11 | 0.0124 (18) | 0.0112 (19) | 0.015 (2) | −0.0002 (15) | 0.0067 (15) | −0.0008 (16) |
N21 | 0.0103 (18) | 0.006 (2) | 0.0137 (19) | 0.0004 (14) | 0.0042 (15) | 0.0009 (15) |
C3 | 0.017 (2) | 0.013 (2) | 0.015 (2) | −0.0012 (17) | 0.0061 (18) | 0.0009 (18) |
C4 | 0.012 (2) | 0.016 (2) | 0.024 (2) | 0.0017 (16) | 0.0090 (18) | 0.0030 (18) |
C5 | 0.018 (2) | 0.013 (2) | 0.019 (2) | 0.0001 (17) | 0.0121 (18) | 0.0007 (18) |
C6 | 0.015 (2) | 0.009 (2) | 0.016 (2) | −0.0015 (16) | 0.0091 (17) | 0.0020 (17) |
C7 | 0.025 (2) | 0.013 (2) | 0.015 (2) | 0.0019 (18) | 0.0119 (18) | −0.0018 (18) |
C8 | 0.025 (2) | 0.014 (2) | 0.012 (2) | −0.0069 (17) | 0.0079 (18) | −0.0016 (17) |
C9 | 0.016 (2) | 0.007 (2) | 0.014 (2) | −0.0032 (17) | 0.0065 (17) | 0.0013 (18) |
C10 | 0.020 (2) | 0.012 (2) | 0.015 (2) | −0.0038 (17) | 0.0029 (18) | 0.0009 (18) |
C11 | 0.014 (2) | 0.014 (2) | 0.018 (2) | −0.0014 (17) | 0.0033 (17) | 0.0028 (18) |
C12 | 0.018 (2) | 0.013 (2) | 0.016 (2) | −0.0017 (17) | 0.0080 (18) | −0.0001 (19) |
C13 | 0.012 (2) | 0.007 (2) | 0.013 (2) | −0.0004 (16) | 0.0064 (17) | 0.0013 (17) |
C14 | 0.013 (2) | 0.007 (2) | 0.013 (2) | −0.0012 (16) | 0.0062 (17) | 0.0008 (17) |
Geometric parameters (Å, º) top
Au1—C1 | 2.008 (5) | C3—H3 | 0.9500 |
Au1—C1i | 2.008 (5) | C4—C5 | 1.363 (6) |
Au2—C2ii | 2.000 (5) | C4—H4 | 0.9500 |
Au2—C2 | 2.000 (5) | C5—C6 | 1.395 (6) |
K1—N2iii | 2.861 (4) | C5—H5 | 0.9500 |
K1—N21iii | 2.876 (4) | C6—C7 | 1.419 (6) |
K1—N1 | 2.889 (4) | C6—C14 | 1.431 (6) |
K1—N1iii | 2.967 (4) | C7—C8 | 1.333 (6) |
K1—N2 | 2.971 (4) | C7—H7 | 0.9500 |
K1—N11 | 3.025 (4) | C8—C9 | 1.435 (6) |
K1—N11iii | 3.080 (4) | C8—H8 | 0.9500 |
K1—N21 | 3.388 (4) | C9—C10 | 1.399 (6) |
N1—C1 | 1.134 (5) | C9—C13 | 1.413 (6) |
N2—C2 | 1.140 (5) | C10—C11 | 1.358 (6) |
N11—C3 | 1.327 (5) | C10—H10 | 0.9500 |
N11—C14 | 1.355 (6) | C11—C12 | 1.397 (6) |
N21—C12 | 1.327 (5) | C11—H11 | 0.9500 |
N21—C13 | 1.364 (6) | C12—H12 | 0.9500 |
C3—C4 | 1.405 (6) | C13—C14 | 1.448 (6) |
| | | |
C1—Au1—C1i | 180.0 | K1—N11—K1iv | 74.06 (9) |
C2ii—Au2—C2 | 178.0 (3) | C12—N21—C13 | 116.2 (4) |
N2iii—K1—N21iii | 109.76 (12) | C12—N21—K1iv | 114.9 (3) |
N2iii—K1—N1 | 130.62 (12) | C13—N21—K1iv | 125.2 (3) |
N21iii—K1—N1 | 105.02 (11) | C12—N21—K1 | 123.4 (3) |
N2iii—K1—N1iii | 82.84 (11) | C13—N21—K1 | 95.8 (3) |
N21iii—K1—N1iii | 69.38 (11) | K1iv—N21—K1 | 71.37 (9) |
N1—K1—N1iii | 77.78 (10) | N11—C3—C4 | 123.4 (5) |
N2iii—K1—N2 | 78.16 (10) | N11—C3—H3 | 118.3 |
N21iii—K1—N2 | 158.31 (12) | C4—C3—H3 | 118.3 |
N1—K1—N2 | 82.30 (11) | C5—C4—C3 | 118.7 (5) |
N1iii—K1—N2 | 132.29 (12) | C5—C4—H4 | 120.6 |
N2iii—K1—N11 | 112.27 (11) | C3—C4—H4 | 120.6 |
N21iii—K1—N11 | 90.04 (11) | C4—C5—C6 | 120.7 (5) |
N1—K1—N11 | 101.46 (11) | C4—C5—H5 | 119.6 |
N1iii—K1—N11 | 158.09 (12) | C6—C5—H5 | 119.6 |
N2—K1—N11 | 68.37 (11) | C5—C6—C7 | 123.8 (4) |
N2iii—K1—N11iii | 68.99 (11) | C5—C6—C14 | 116.5 (4) |
N21iii—K1—N11iii | 54.45 (10) | C7—C6—C14 | 119.7 (4) |
N1—K1—N11iii | 158.28 (12) | C8—C7—C6 | 121.8 (5) |
N1iii—K1—N11iii | 98.42 (11) | C8—C7—H7 | 119.1 |
N2—K1—N11iii | 114.32 (11) | C6—C7—H7 | 119.1 |
N11—K1—N11iii | 74.06 (9) | C7—C8—C9 | 121.1 (5) |
N2iii—K1—N21 | 162.07 (11) | C7—C8—H8 | 119.4 |
N21iii—K1—N21 | 71.37 (9) | C9—C8—H8 | 119.4 |
N1—K1—N21 | 63.42 (11) | C10—C9—C13 | 117.5 (4) |
N1iii—K1—N21 | 113.35 (10) | C10—C9—C8 | 122.8 (4) |
N2—K1—N21 | 94.89 (10) | C13—C9—C8 | 119.7 (4) |
N11—K1—N21 | 50.02 (9) | C11—C10—C9 | 119.7 (5) |
N11iii—K1—N21 | 99.81 (11) | C11—C10—H10 | 120.1 |
C1—N1—K1 | 134.4 (3) | C9—C10—H10 | 120.1 |
C1—N1—K1iv | 147.6 (3) | C10—C11—C12 | 118.7 (5) |
K1—N1—K1iv | 77.78 (10) | C10—C11—H11 | 120.7 |
N1—C1—Au1 | 178.0 (5) | C12—C11—H11 | 120.7 |
C2—N2—K1iv | 140.0 (4) | N21—C12—C11 | 124.7 (5) |
C2—N2—K1 | 141.8 (4) | N21—C12—H12 | 117.6 |
K1iv—N2—K1 | 78.16 (10) | C11—C12—H12 | 117.6 |
N2—C2—Au2 | 178.7 (5) | N21—C13—C9 | 123.1 (4) |
C3—N11—C14 | 117.8 (4) | N21—C13—C14 | 117.6 (4) |
C3—N11—K1 | 109.4 (3) | C9—C13—C14 | 119.3 (4) |
C14—N11—K1 | 103.9 (3) | N11—C14—C6 | 122.8 (4) |
C3—N11—K1iv | 121.1 (3) | N11—C14—C13 | 118.7 (4) |
C14—N11—K1iv | 117.8 (3) | C6—C14—C13 | 118.5 (4) |
| | | |
C14—N11—C3—C4 | −0.3 (7) | C12—N21—C13—C14 | 179.4 (4) |
K1—N11—C3—C4 | 117.9 (4) | K1iv—N21—C13—C14 | 22.4 (5) |
K1iv—N11—C3—C4 | −159.4 (3) | K1—N21—C13—C14 | −48.8 (4) |
N11—C3—C4—C5 | −0.9 (7) | C10—C9—C13—N21 | 1.9 (7) |
C3—C4—C5—C6 | 1.2 (7) | C8—C9—C13—N21 | −178.6 (4) |
C4—C5—C6—C7 | −179.7 (4) | C10—C9—C13—C14 | −179.9 (4) |
C4—C5—C6—C14 | −0.4 (6) | C8—C9—C13—C14 | −0.4 (6) |
C5—C6—C7—C8 | 179.8 (4) | C3—N11—C14—C6 | 1.1 (7) |
C14—C6—C7—C8 | 0.6 (7) | K1—N11—C14—C6 | −120.0 (4) |
C6—C7—C8—C9 | 0.8 (7) | K1iv—N11—C14—C6 | 160.9 (3) |
C7—C8—C9—C10 | 178.6 (4) | C3—N11—C14—C13 | −178.5 (4) |
C7—C8—C9—C13 | −0.9 (7) | K1—N11—C14—C13 | 60.4 (4) |
C13—C9—C10—C11 | 0.3 (6) | K1iv—N11—C14—C13 | −18.7 (5) |
C8—C9—C10—C11 | −179.2 (4) | C5—C6—C14—N11 | −0.8 (7) |
C9—C10—C11—C12 | −1.9 (7) | C7—C6—C14—N11 | 178.5 (4) |
C13—N21—C12—C11 | 0.8 (7) | C5—C6—C14—C13 | 178.8 (4) |
K1iv—N21—C12—C11 | 160.1 (4) | C7—C6—C14—C13 | −1.9 (6) |
K1—N21—C12—C11 | −116.5 (5) | N21—C13—C14—N11 | −0.4 (6) |
C10—C11—C12—N21 | 1.4 (7) | C9—C13—C14—N11 | −178.7 (4) |
C12—N21—C13—C9 | −2.4 (6) | N21—C13—C14—C6 | −180.0 (4) |
K1iv—N21—C13—C9 | −159.4 (3) | C9—C13—C14—C6 | 1.7 (6) |
K1—N21—C13—C9 | 129.4 (4) | | |
Symmetry codes: (i) −x+1/2, −y+1/2, −z+1; (ii) −x+1, y, −z+3/2; (iii) x, y−1, z; (iv) x, y+1, z. |
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