Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113025201/wq3049sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270113025201/wq3049Isup2.hkl |
CCDC reference: 960684
The design and synthesis of supramolecular architectures are currently attracting a great deal of attention due to the various network topologies and the potential uses of these materials in microelectronics, nonlinear optics, porous materials and other applications (Dong et al., 2003). Various intermolecular interactions such as hydrogen bonding, π–π stacking and van der Waals interactions can greatly influence the resulting crystal structure and its dimensionality (Blake et al., 1999). The bridging ligand dicyanoargentate(I), [AgI(CN)2]-, has frequently been employed to construct multidimensional (one-, two- and three-dimensional) coordinated and non-coordinated supramolecular network architectures and can further stabilize the coordination framework via silver···silver attractions (argentophilic interactions; Jansen, 1987; Pyykkö, 1997). In the present work, a new three-dimensional supramolecular framework of the title heterometallic CdII–AgI coordination compound, cis-[CdII(5,5'-dmbpy)2[AgI(CN)2]2].H2O, (I) (5,5'-dmbpy = 5,5'-dimethyl-2,2'-bipyridyl), was successfully synthesized and structurally characterized.
Compound (I) was synthesized by the reaction of two aqueous solutions at room temperature, one containing a mixture of Cd(NO3)2.4H2O (0.25 mmol, 77 mg) and 5,5'-dmbpy (0.5 mmol, 92 mg) in water (10 ml), and the other containing K[AgI(CN)2] (0.5 mmol, 10.6 mg) in water (5 ml). After 4 d, colourless crystals were obtained; the yield based on Cd was about 76%.
Crystal data, data collection and structure refinement details are summarized in Table 1. C-bound H atoms were positioned geometrically, with C—H = 0.93 (aromatic) or 0.97 Å (methylene), and included as riding atoms, with Uiso(H) = 1.2Ueq(C). Water H atoms were located in difference Fourier maps and refined isotropically.
Compound (I) crystallizes in the triclinic space group P1. The asymmetric unit consists of a discrete neutral cis-[CdII(5,5'-dmbpy)2[AgI(CN)2]2] unit and a solvent water molecule, as shown in Fig. 1. The CdII cation adopts an octahedral CdN6 geometry, surrounded by four N atoms from two bidentate chelate 5,5'-dmbpy ligands and two N atoms from two monodentate [AgI(CN)2]- anions, which are in a cis arrangement around the CdII cation; selected bond distances and angles are shown in Table 2.
The molecular structure of (I) is self-assembled to form a dimeric unit (Fig. 2) via hydrogen-bonding interactions between the solvent water molecule and the terminal cyano group of the dicyanoargentate ligand, as shown in Table 3. These dimeric units are connected via AgI···AgI interactions along the c axis, with an Ag1···Ag2 distance of 3.2575 (3) Å, and by face-to-face π–π interactions between the aromatic rings of 5,5'-dmbpy ligands from adjacent dimeric units, with a centroid-to-centroid distance (Cg3–Cg4) of 3.7582 (14) Å (see Table 4), an interplanar distance of 3.271 Å and a slippage angle of 4.674°, giving a one-dimensional chain-like structure as represented in Fig. 3. The AgI···AgI distances are significantly shorter than the sum of the van der Waals radii for two AgI cations (3.44 Å; Bondi, 1964).
The one-dimensional chains are linked together via weak non-classical intermolecular hydrogen-bonding interactions between a methyl group (C24—H24B) of the 5,5'-dmbpy ligand and an NC group (N8) of the dicyanoargentate ligand, and by weaker AgI···AgI interactions with distances of 3.7997 (4) Å (see Table 3), generating a two-dimensional network as shown in Fig. 4. These two-dimensional layers are assembled via π–π interactions, with a centroid-to-centroid (Cg5–Cg5) distance of 3.8263 (16) Å and an interplanar distance of 3.559 Å (Table 4) along the a axis, and by hydrogen-bonding interactions via the solvent water molecule, the C—H groups of the 5,5'-dmbpy ligand and the NC groups of the dicyanoargentate ligands (Table 3), leading to a three-dimensional supramolecular framework as shown in Fig. 5.
Among the successful synthetic strategies for the formation of AgI coordination polymers, the dicyanoargentate anion, [AgI(CN)2]-, is particularly effective because it can form additional coordinate bonds through the N atoms of the cyano groups, leading it to play a variety of roles in the stabilisation of crystal structures (Černák et al., 1998). The [Ag(CN)2]- anion behaves as: (i) a discrete anion simply playing the role of counterion and space filler (Range et al., 1989; Omary et al., 1998); (ii) as a rod ligand building up multi-dimensional structures by bridging between two coordination centres (Dasna et al., 2001; Soma & Iwamoto, 1994); or (iii) as a monodentate ligand blocking some coordination sites of the central atom (Soma & Iwamoto, 1996). Examples of these different roles of the dicyanoargentate anion have been demonstrated in the following structures. In [Ni(bpy)3]2[AgI(CN)2]3Cl.9H2O (bpy is 2,2'-bipyridine; Černák et al., 1994) and {[SnMe3(bpe)][AgI(CN)2].2H2O} [bpe is 1,2-bis(4-pyridyl)ethane; Etaiw et al., 2011], it acts as an isolated counterion in structures with ionic character. In [N(PPh3)2][ClPh3Sn(µ-NC)AgI(CN)] (Ph is phenyl), it acts as a ligand when bonded via one bridging cyano group (Carcelli et al., 1992). In {MnII(ampyz)(H2O)[Ag2I(CN)3][AgI(CN)2].ampyz}n and {[MnII(benzim)2[AgI(CN)2]2][(benzim)AgI(CN)].H2O}n (ampyz is 2-aminopyrazine and benzim is benzimidazole), it acts as a bridging spacer between two central atoms, giving rise to polymeric two-dimensional structures (Wannarit et al., 2012), while in {KMn[AgI(CN)2]3(H2O)}n and {Mn[AgI(CN)2]2(bpy)]2}n, the three-dimensional networks are constructed entirely by coordinative linkages with all the CN groups of [AgI(CN)2]- (Dong et al., 2003). In the case of the complex [MnIII(salen)AgI(CN)2] [H2salen is N,N'-bis(salicylidene)-1,2-diaminoethane], a one-dimensional network is constructed in which the [AgI(CN)2]- anion acts as an NC–AgI–CN bridging ligand (Panja et al., 2002). Finally, in [Cu(pn)2[AgI(CN)2]2] (pn is 1,2-diaminopropane; Triščíková et al., 2004) and [Cu(Imidazole)4[AgI(CN)2]2] (Ahmad et al., 2012), it acts as a monodentate dicyanoargentate ligand, with a similar coordination mode to that found in (I) but being coordinated in the axial positions of an elongated octahedron.
In summary, the monodentate dicyanoargentate(I) ligand in the structure of the title compound has been demonstrated, with an extended three-dimensional supramolecular structure built up via hydrogen bonds, silver···silver and π–π interactions, thus stabilizing the overall crystal structure.
For related literature, see: Ahmad et al. (2012); Blake et al. (1999); Bondi (1964); Carcelli et al. (1992); Dasna et al. (2001); Dong et al. (2003); Etaiw, -d'H, Sultan & Badr El-din (2011); Jansen (1987); Omary et al. (1998); Panja et al. (2002); Pyykkö (1997); Range et al. (1989); Soma & Iwamoto (1994, 1996); Triščíková et al. (2004); Wannarit et al. (2012); Černák et al. (1994, 1998).
Data collection: SMART (Bruker, 2000); cell refinement: SMART (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPIII for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008); software used to prepare material for publication: PLATON (Spek, 2009) and publCIF (Westrip, 2010).
[Ag2Cd(CN)4(C12H12N2)2]·H2O | Z = 2 |
Mr = 818.72 | F(000) = 800 |
Triclinic, P1 | Dx = 1.753 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.6964 (4) Å | Cell parameters from 9313 reflections |
b = 11.2487 (5) Å | θ = 2.2–28.2° |
c = 15.7456 (7) Å | µ = 1.96 mm−1 |
α = 109.525 (1)° | T = 293 K |
β = 100.572 (1)° | Block, colourless |
γ = 98.324 (1)° | 0.39 × 0.16 × 0.09 mm |
V = 1551.30 (12) Å3 |
Bruker SMART CCD area-detector diffractometer | 7667 independent reflections |
Radiation source: sealed tube | 6749 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
φ and ω scans | θmax = 28.3°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | h = −12→12 |
Tmin = 0.799, Tmax = 1.000 | k = −14→14 |
21735 measured reflections | l = −20→20 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.026 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.065 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0329P)2 + 0.3861P] where P = (Fo2 + 2Fc2)/3 |
7667 reflections | (Δ/σ)max = 0.001 |
373 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.31 e Å−3 |
[Ag2Cd(CN)4(C12H12N2)2]·H2O | γ = 98.324 (1)° |
Mr = 818.72 | V = 1551.30 (12) Å3 |
Triclinic, P1 | Z = 2 |
a = 9.6964 (4) Å | Mo Kα radiation |
b = 11.2487 (5) Å | µ = 1.96 mm−1 |
c = 15.7456 (7) Å | T = 293 K |
α = 109.525 (1)° | 0.39 × 0.16 × 0.09 mm |
β = 100.572 (1)° |
Bruker SMART CCD area-detector diffractometer | 7667 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | 6749 reflections with I > 2σ(I) |
Tmin = 0.799, Tmax = 1.000 | Rint = 0.017 |
21735 measured reflections |
R[F2 > 2σ(F2)] = 0.026 | 0 restraints |
wR(F2) = 0.065 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | Δρmax = 0.60 e Å−3 |
7667 reflections | Δρmin = −0.31 e Å−3 |
373 parameters |
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles |
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.15538 (2) | 0.37614 (1) | 0.26425 (1) | 0.0382 (1) | |
Ag1 | 0.45743 (2) | 0.84462 (2) | 0.52250 (1) | 0.0632 (1) | |
Ag2 | 0.58525 (2) | 0.11057 (2) | 0.26944 (1) | 0.0597 (1) | |
N1 | −0.04988 (19) | 0.45002 (17) | 0.30232 (12) | 0.0429 (5) | |
N2 | 0.0790 (2) | 0.28808 (18) | 0.36992 (13) | 0.0437 (6) | |
N3 | 0.0035 (2) | 0.23139 (18) | 0.12025 (12) | 0.0453 (6) | |
N4 | 0.1799 (2) | 0.45737 (17) | 0.14417 (12) | 0.0427 (5) | |
N5 | 0.3336 (2) | 0.2628 (2) | 0.25121 (15) | 0.0557 (7) | |
N6 | 0.3095 (2) | 0.5613 (2) | 0.37332 (15) | 0.0570 (7) | |
N7 | 0.8463 (3) | −0.0316 (3) | 0.2747 (2) | 0.0726 (10) | |
N8 | 0.6444 (3) | 1.1098 (3) | 0.6773 (2) | 0.0906 (10) | |
C1 | −0.1172 (3) | 0.5219 (2) | 0.26298 (16) | 0.0495 (7) | |
C2 | −0.2455 (3) | 0.5529 (3) | 0.27778 (19) | 0.0570 (8) | |
C3 | −0.3055 (3) | 0.5064 (3) | 0.3363 (2) | 0.0653 (10) | |
C4 | −0.2369 (3) | 0.4349 (3) | 0.3788 (2) | 0.0589 (9) | |
C5 | −0.1076 (2) | 0.4079 (2) | 0.36096 (15) | 0.0437 (6) | |
C6 | −0.3162 (4) | 0.6334 (3) | 0.2315 (3) | 0.0783 (11) | |
C7 | −0.0290 (2) | 0.3310 (2) | 0.40449 (15) | 0.0431 (6) | |
C8 | −0.0638 (3) | 0.3044 (2) | 0.47878 (17) | 0.0529 (8) | |
C9 | 0.0090 (3) | 0.2305 (2) | 0.51591 (17) | 0.0552 (8) | |
C10 | 0.1166 (3) | 0.1825 (2) | 0.47934 (17) | 0.0535 (8) | |
C11 | 0.1478 (3) | 0.2151 (2) | 0.40653 (17) | 0.0510 (8) | |
C12 | 0.1971 (4) | 0.0985 (3) | 0.5169 (2) | 0.0754 (11) | |
C13 | −0.0901 (3) | 0.1260 (2) | 0.11166 (17) | 0.0544 (8) | |
C14 | −0.1800 (3) | 0.0397 (2) | 0.02833 (19) | 0.0562 (8) | |
C15 | −0.1664 (3) | 0.0652 (3) | −0.04963 (19) | 0.0630 (8) | |
C16 | −0.0705 (3) | 0.1732 (3) | −0.04249 (17) | 0.0607 (9) | |
C17 | 0.0125 (2) | 0.2565 (2) | 0.04402 (15) | 0.0437 (7) | |
C18 | −0.2863 (4) | −0.0753 (3) | 0.0243 (2) | 0.0811 (11) | |
C19 | 0.1134 (3) | 0.3778 (2) | 0.05683 (15) | 0.0445 (7) | |
C20 | 0.1370 (3) | 0.4096 (3) | −0.01767 (17) | 0.0641 (9) | |
C21 | 0.2304 (3) | 0.5235 (3) | −0.00145 (19) | 0.0662 (10) | |
C22 | 0.3007 (3) | 0.6058 (2) | 0.08750 (17) | 0.0512 (8) | |
C23 | 0.2694 (3) | 0.5686 (2) | 0.15831 (16) | 0.0472 (7) | |
C24 | 0.4050 (3) | 0.7307 (3) | 0.1068 (2) | 0.0681 (10) | |
C25 | 0.4237 (3) | 0.2099 (3) | 0.25489 (18) | 0.0538 (8) | |
C26 | 0.3655 (3) | 0.6603 (3) | 0.42730 (18) | 0.0548 (8) | |
C27 | 0.7536 (3) | 0.0190 (3) | 0.2737 (2) | 0.0578 (9) | |
C28 | 0.5693 (3) | 1.0190 (3) | 0.6243 (2) | 0.0626 (9) | |
O1 | 0.0393 (4) | 0.7899 (3) | 0.2477 (2) | 0.0808 (10) | |
H1 | −0.07490 | 0.55250 | 0.22360 | 0.0590* | |
H3 | −0.39300 | 0.52350 | 0.34720 | 0.0780* | |
H4 | −0.27690 | 0.40490 | 0.41930 | 0.0710* | |
H6A | −0.40290 | 0.58070 | 0.18610 | 0.1180* | |
H6B | −0.25180 | 0.66760 | 0.20150 | 0.1180* | |
H6C | −0.33910 | 0.70350 | 0.27740 | 0.1180* | |
H8 | −0.13670 | 0.33680 | 0.50340 | 0.0640* | |
H9 | −0.01440 | 0.21280 | 0.56580 | 0.0660* | |
H11 | 0.22130 | 0.18430 | 0.38160 | 0.0610* | |
H12A | 0.29590 | 0.14310 | 0.54480 | 0.1130* | |
H12B | 0.19200 | 0.01910 | 0.46710 | 0.1130* | |
H12C | 0.15460 | 0.07990 | 0.56290 | 0.1130* | |
H13 | −0.09500 | 0.10960 | 0.16530 | 0.0650* | |
H15 | −0.22260 | 0.00900 | −0.10780 | 0.0760* | |
H16 | −0.06170 | 0.18980 | −0.09550 | 0.0730* | |
H18A | −0.37440 | −0.05040 | 0.03410 | 0.1210* | |
H18B | −0.24710 | −0.10540 | 0.07180 | 0.1210* | |
H18C | −0.30500 | −0.14320 | −0.03560 | 0.1210* | |
H20 | 0.09000 | 0.35440 | −0.07820 | 0.0770* | |
H21 | 0.24620 | 0.54520 | −0.05150 | 0.0790* | |
H23 | 0.31310 | 0.62400 | 0.21940 | 0.0570* | |
H24A | 0.49940 | 0.71460 | 0.10580 | 0.1020* | |
H24B | 0.40750 | 0.79200 | 0.16690 | 0.1020* | |
H24C | 0.37460 | 0.76510 | 0.06010 | 0.1020* | |
H1W | 0.114 (5) | 0.826 (5) | 0.270 (3) | 0.114 (19)* | |
H2W | 0.007 (4) | 0.844 (4) | 0.263 (3) | 0.081 (14)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0405 (1) | 0.0403 (1) | 0.0319 (1) | 0.0044 (1) | 0.0107 (1) | 0.0121 (1) |
Ag1 | 0.0617 (1) | 0.0520 (1) | 0.0560 (1) | −0.0052 (1) | 0.0135 (1) | 0.0029 (1) |
Ag2 | 0.0566 (1) | 0.0598 (1) | 0.0620 (1) | 0.0197 (1) | 0.0125 (1) | 0.0200 (1) |
N1 | 0.0425 (10) | 0.0429 (9) | 0.0398 (9) | 0.0068 (8) | 0.0114 (8) | 0.0116 (8) |
N2 | 0.0466 (10) | 0.0461 (10) | 0.0421 (10) | 0.0080 (8) | 0.0171 (8) | 0.0187 (8) |
N3 | 0.0483 (10) | 0.0421 (10) | 0.0380 (9) | 0.0001 (8) | 0.0095 (8) | 0.0103 (8) |
N4 | 0.0474 (10) | 0.0416 (9) | 0.0359 (9) | 0.0055 (8) | 0.0078 (8) | 0.0137 (7) |
N5 | 0.0536 (12) | 0.0586 (12) | 0.0559 (12) | 0.0179 (10) | 0.0163 (10) | 0.0189 (10) |
N6 | 0.0559 (12) | 0.0567 (12) | 0.0464 (11) | −0.0035 (10) | 0.0146 (9) | 0.0097 (10) |
N7 | 0.0700 (16) | 0.0769 (16) | 0.0861 (18) | 0.0267 (14) | 0.0258 (14) | 0.0416 (15) |
N8 | 0.100 (2) | 0.0572 (15) | 0.0827 (19) | −0.0109 (15) | 0.0157 (16) | 0.0014 (14) |
C1 | 0.0470 (12) | 0.0545 (13) | 0.0453 (12) | 0.0115 (10) | 0.0097 (10) | 0.0174 (11) |
C2 | 0.0486 (13) | 0.0540 (14) | 0.0632 (16) | 0.0137 (11) | 0.0099 (12) | 0.0162 (12) |
C3 | 0.0459 (14) | 0.0631 (16) | 0.090 (2) | 0.0161 (12) | 0.0260 (14) | 0.0257 (15) |
C4 | 0.0518 (14) | 0.0571 (15) | 0.0726 (17) | 0.0093 (12) | 0.0290 (13) | 0.0243 (13) |
C5 | 0.0429 (11) | 0.0391 (11) | 0.0419 (11) | 0.0005 (9) | 0.0136 (9) | 0.0079 (9) |
C6 | 0.0664 (19) | 0.086 (2) | 0.094 (2) | 0.0363 (17) | 0.0206 (17) | 0.0396 (19) |
C7 | 0.0437 (11) | 0.0391 (11) | 0.0422 (11) | −0.0003 (9) | 0.0156 (9) | 0.0110 (9) |
C8 | 0.0567 (14) | 0.0544 (13) | 0.0469 (13) | 0.0040 (11) | 0.0252 (11) | 0.0147 (11) |
C9 | 0.0672 (16) | 0.0546 (14) | 0.0434 (12) | −0.0001 (12) | 0.0218 (11) | 0.0189 (11) |
C10 | 0.0625 (15) | 0.0545 (14) | 0.0473 (13) | 0.0050 (11) | 0.0171 (11) | 0.0251 (11) |
C11 | 0.0541 (13) | 0.0571 (14) | 0.0509 (13) | 0.0125 (11) | 0.0214 (11) | 0.0271 (11) |
C12 | 0.088 (2) | 0.092 (2) | 0.0743 (19) | 0.0295 (18) | 0.0332 (17) | 0.0555 (18) |
C13 | 0.0598 (15) | 0.0508 (13) | 0.0455 (13) | −0.0013 (11) | 0.0155 (11) | 0.0134 (11) |
C14 | 0.0539 (14) | 0.0432 (12) | 0.0565 (14) | −0.0016 (10) | 0.0110 (11) | 0.0064 (11) |
C15 | 0.0649 (16) | 0.0536 (14) | 0.0471 (14) | −0.0036 (12) | −0.0040 (12) | 0.0057 (11) |
C16 | 0.0751 (18) | 0.0551 (14) | 0.0399 (12) | −0.0002 (13) | 0.0030 (12) | 0.0147 (11) |
C17 | 0.0494 (12) | 0.0401 (11) | 0.0372 (11) | 0.0071 (9) | 0.0076 (9) | 0.0115 (9) |
C18 | 0.076 (2) | 0.0612 (18) | 0.079 (2) | −0.0203 (15) | 0.0156 (16) | 0.0086 (15) |
C19 | 0.0516 (13) | 0.0433 (11) | 0.0368 (11) | 0.0079 (10) | 0.0084 (9) | 0.0152 (9) |
C20 | 0.085 (2) | 0.0606 (15) | 0.0377 (12) | −0.0013 (14) | 0.0049 (12) | 0.0196 (11) |
C21 | 0.086 (2) | 0.0667 (17) | 0.0494 (14) | 0.0029 (15) | 0.0166 (13) | 0.0319 (13) |
C22 | 0.0547 (14) | 0.0504 (13) | 0.0533 (13) | 0.0072 (11) | 0.0109 (11) | 0.0283 (11) |
C23 | 0.0521 (13) | 0.0440 (12) | 0.0419 (12) | 0.0034 (10) | 0.0067 (10) | 0.0169 (10) |
C24 | 0.0747 (18) | 0.0619 (16) | 0.0696 (18) | −0.0022 (14) | 0.0112 (14) | 0.0376 (14) |
C25 | 0.0552 (14) | 0.0526 (14) | 0.0496 (13) | 0.0095 (12) | 0.0131 (11) | 0.0151 (11) |
C26 | 0.0505 (13) | 0.0563 (14) | 0.0466 (13) | −0.0048 (11) | 0.0147 (11) | 0.0108 (11) |
C27 | 0.0599 (16) | 0.0593 (15) | 0.0626 (16) | 0.0138 (13) | 0.0188 (12) | 0.0310 (13) |
C28 | 0.0722 (18) | 0.0495 (14) | 0.0569 (15) | 0.0020 (13) | 0.0160 (13) | 0.0130 (12) |
O1 | 0.0730 (17) | 0.0722 (16) | 0.0863 (17) | 0.0184 (14) | 0.0120 (14) | 0.0190 (13) |
Cd1—N1 | 2.3654 (19) | C13—C14 | 1.381 (4) |
Cd1—N2 | 2.375 (2) | C14—C15 | 1.375 (4) |
Cd1—N3 | 2.3609 (18) | C14—C18 | 1.508 (5) |
Cd1—N4 | 2.3924 (19) | C15—C16 | 1.377 (5) |
Cd1—N5 | 2.291 (2) | C16—C17 | 1.381 (3) |
Cd1—N6 | 2.299 (2) | C17—C19 | 1.489 (3) |
Ag1—C26 | 2.059 (3) | C19—C20 | 1.383 (4) |
Ag1—C28 | 2.059 (3) | C20—C21 | 1.374 (5) |
Ag2—C25 | 2.074 (3) | C21—C22 | 1.372 (4) |
Ag2—C27 | 2.055 (3) | C22—C23 | 1.382 (3) |
O1—H2W | 0.72 (5) | C22—C24 | 1.510 (4) |
O1—H1W | 0.73 (5) | C1—H1 | 0.9308 |
N1—C5 | 1.340 (3) | C3—H3 | 0.9300 |
N1—C1 | 1.343 (3) | C4—H4 | 0.9315 |
N2—C7 | 1.344 (3) | C6—H6B | 0.9598 |
N2—C11 | 1.336 (3) | C6—H6C | 0.9602 |
N3—C13 | 1.336 (3) | C6—H6A | 0.9597 |
N3—C17 | 1.336 (3) | C8—H8 | 0.9292 |
N4—C23 | 1.340 (3) | C9—H9 | 0.9301 |
N4—C19 | 1.339 (3) | C11—H11 | 0.9302 |
N5—C25 | 1.129 (4) | C12—H12C | 0.9613 |
N6—C26 | 1.131 (4) | C12—H12B | 0.9591 |
N7—C27 | 1.132 (4) | C12—H12A | 0.9600 |
N8—C28 | 1.123 (4) | C13—H13 | 0.9306 |
C1—C2 | 1.379 (4) | C15—H15 | 0.9304 |
C2—C3 | 1.375 (4) | C16—H16 | 0.9298 |
C2—C6 | 1.503 (5) | C18—H18B | 0.9595 |
C3—C4 | 1.374 (5) | C18—H18A | 0.9596 |
C4—C5 | 1.388 (4) | C18—H18C | 0.9599 |
C5—C7 | 1.481 (3) | C20—H20 | 0.9299 |
C7—C8 | 1.386 (3) | C21—H21 | 0.9307 |
C8—C9 | 1.369 (4) | C23—H23 | 0.9308 |
C9—C10 | 1.374 (4) | C24—H24C | 0.9597 |
C10—C12 | 1.507 (4) | C24—H24A | 0.9604 |
C10—C11 | 1.384 (4) | C24—H24B | 0.9603 |
Ag1···C12i | 4.088 (4) | C24···C6v | 3.565 (5) |
Ag1···C12ii | 3.525 (4) | C24···Ag2i | 4.093 (3) |
Ag1···Ag1iii | 3.7997 (4) | C24···N8iii | 3.431 (4) |
Ag1···Ag2ii | 3.2575 (3) | C25···Ag1ii | 3.762 (3) |
Ag1···N8iii | 3.350 (3) | C26···C8iv | 3.526 (4) |
Ag1···C8iv | 3.934 (3) | C27···C7v | 3.526 (4) |
Ag1···C10ii | 4.190 (3) | C27···Ag1ii | 4.107 (3) |
Ag1···C11ii | 4.004 (3) | C28···Ag1iii | 3.167 (3) |
Ag1···C28iii | 3.167 (3) | C28···Ag2ii | 3.014 (3) |
Ag1···C25ii | 3.762 (3) | C28···C12ii | 3.546 (5) |
Ag1···C27ii | 4.107 (3) | C4···H8 | 2.6587 |
Ag2···C28ii | 3.014 (3) | C6···H24Axii | 2.8864 |
Ag2···C5v | 3.802 (2) | C8···H4 | 2.6643 |
Ag2···Ag1ii | 3.2576 (3) | C15···H24Cix | 2.9918 |
Ag2···N8ii | 3.505 (3) | C16···H20 | 2.6573 |
Ag2···C18v | 4.236 (3) | C20···H16 | 2.6563 |
Ag2···C24vi | 4.093 (3) | C24···H6Av | 3.0562 |
Ag2···C3v | 4.141 (4) | C25···H11 | 3.0939 |
Ag2···C4v | 3.484 (3) | C25···H15vii | 2.8931 |
Ag2···C7v | 3.941 (2) | C26···H23 | 3.0947 |
Ag2···C8v | 4.016 (3) | C26···H8iv | 2.6456 |
Ag1···H4iv | 3.5591 | C26···H4iv | 2.9788 |
Ag1···H12Bi | 3.6084 | C27···H18Bv | 3.0133 |
Ag1···H12Bii | 3.4715 | C27···H13v | 2.7850 |
Ag1···H12Aii | 2.7920 | C28···H12Bii | 2.9511 |
Ag1···H8iv | 3.3382 | H1···O1 | 2.6103 |
Ag1···H11ii | 3.3145 | H1···H6B | 2.3377 |
Ag2···H4v | 3.2643 | H1W···N8iii | 2.26 (5) |
Ag2···H13v | 3.7636 | H2W···N7viii | 2.23 (4) |
Ag2···H18Av | 3.6627 | H4···H8 | 2.1231 |
Ag2···H24Bvi | 3.4267 | H4···Ag1iv | 3.5591 |
Ag2···H15vii | 3.7027 | H4···C26iv | 2.9788 |
O1···C1 | 3.278 (4) | H4···C8 | 2.6643 |
O1···N7viii | 2.920 (5) | H4···Ag2xii | 3.2643 |
O1···N8iii | 2.975 (5) | H6A···C24xii | 3.0562 |
O1···H16ix | 2.5268 | H6A···H24Axii | 2.4518 |
O1···H20ix | 2.5723 | H6B···O1 | 2.8004 |
O1···H6B | 2.8004 | H6B···H1 | 2.3377 |
O1···H1 | 2.6103 | H8···H4 | 2.1231 |
N7···O1x | 2.920 (5) | H8···Ag1iv | 3.3382 |
N8···Ag1iii | 3.350 (3) | H8···C4 | 2.6587 |
N8···Ag2ii | 3.505 (3) | H8···C26iv | 2.6456 |
N8···C24iii | 3.431 (4) | H8···N6iv | 2.8551 |
N8···O1iii | 2.975 (5) | H9···H12C | 2.3693 |
N5···H11 | 2.8168 | H11···Ag1ii | 3.3145 |
N6···H8iv | 2.8551 | H11···C25 | 3.0939 |
N6···H23 | 2.7457 | H11···N5 | 2.8168 |
N7···H12Cxi | 2.7874 | H12A···Ag1ii | 2.7919 |
N7···H18Bv | 2.9434 | H12B···Ag1vi | 3.6083 |
N7···H13v | 2.7822 | H12B···Ag1ii | 3.4715 |
N7···H2Wx | 2.23 (4) | H12B···C28ii | 2.9511 |
N8···H1Wiii | 2.26 (5) | H12C···H9 | 2.3693 |
N8···H23iii | 2.8148 | H12C···N7xi | 2.7874 |
N8···H24Biii | 2.5088 | H13···Ag2xii | 3.7636 |
C1···O1 | 3.278 (4) | H13···N7xii | 2.7822 |
C1···C9iv | 3.509 (3) | H13···C27xii | 2.7850 |
C2···C9iv | 3.479 (4) | H13···H18B | 2.4458 |
C3···Ag2xii | 4.141 (4) | H15···H18C | 2.4698 |
C3···C9iv | 3.594 (4) | H15···Ag2vii | 3.7027 |
C4···C8iv | 3.586 (4) | H15···C25vii | 2.8931 |
C4···Ag2xii | 3.484 (3) | H16···O1ix | 2.5268 |
C5···Ag2xii | 3.802 (2) | H16···C20 | 2.6563 |
C5···C8iv | 3.324 (3) | H16···H20 | 2.0960 |
C6···C24xii | 3.565 (5) | H18A···Ag2xii | 3.6627 |
C7···C27xii | 3.526 (4) | H18B···N7xii | 2.9434 |
C7···Ag2xii | 3.941 (2) | H18B···C27xii | 3.0133 |
C8···Ag1iv | 3.934 (3) | H18B···H13 | 2.4458 |
C8···Ag2xii | 4.016 (3) | H18C···H15 | 2.4698 |
C8···C26iv | 3.526 (4) | H20···H16 | 2.0960 |
C8···C4iv | 3.586 (4) | H20···O1ix | 2.5723 |
C8···C5iv | 3.324 (3) | H20···C16 | 2.6573 |
C9···C1iv | 3.509 (3) | H21···H24C | 2.4812 |
C9···C3iv | 3.594 (4) | H23···C26 | 3.0947 |
C9···C2iv | 3.479 (4) | H23···H24B | 2.4318 |
C10···Ag1ii | 4.190 (3) | H23···N6 | 2.7457 |
C11···Ag1ii | 4.004 (3) | H23···N8iii | 2.8148 |
C12···Ag1ii | 3.525 (4) | H24A···C6v | 2.8864 |
C12···Ag1vi | 4.088 (4) | H24A···H6Av | 2.4518 |
C12···C28ii | 3.546 (5) | H24B···H23 | 2.4318 |
C13···C15vii | 3.578 (4) | H24B···Ag2i | 3.4267 |
C15···C13vii | 3.578 (4) | H24B···N8iii | 2.5088 |
C18···Ag2xii | 4.236 (3) | H24C···C15ix | 2.9918 |
C20···C20ix | 3.585 (4) | H24C···H21 | 2.4812 |
N1—Cd1—N2 | 70.48 (7) | C17—C19—C20 | 122.1 (2) |
N1—Cd1—N3 | 87.77 (6) | N4—C19—C17 | 117.4 (2) |
N1—Cd1—N4 | 100.04 (7) | C19—C20—C21 | 119.4 (2) |
N1—Cd1—N5 | 161.90 (7) | C20—C21—C22 | 121.0 (3) |
N1—Cd1—N6 | 92.37 (7) | C21—C22—C24 | 121.8 (2) |
N2—Cd1—N3 | 101.93 (7) | C23—C22—C24 | 121.9 (2) |
N2—Cd1—N4 | 168.07 (7) | C21—C22—C23 | 116.2 (3) |
N2—Cd1—N5 | 91.71 (7) | N4—C23—C22 | 123.8 (2) |
N2—Cd1—N6 | 97.23 (7) | Ag2—C25—N5 | 176.0 (3) |
N3—Cd1—N4 | 69.78 (7) | Ag1—C26—N6 | 176.6 (3) |
N3—Cd1—N5 | 92.99 (7) | Ag2—C27—N7 | 179.0 (3) |
N3—Cd1—N6 | 159.69 (8) | Ag1—C28—N8 | 171.9 (3) |
N4—Cd1—N5 | 97.18 (7) | N1—C1—H1 | 118.19 |
N4—Cd1—N6 | 90.24 (7) | C2—C1—H1 | 118.23 |
N5—Cd1—N6 | 93.10 (8) | C4—C3—H3 | 119.80 |
C26—Ag1—C28 | 172.77 (12) | C2—C3—H3 | 119.79 |
C25—Ag2—C27 | 173.82 (12) | C5—C4—H4 | 120.31 |
H1W—O1—H2W | 96 (5) | C3—C4—H4 | 120.21 |
Cd1—N1—C1 | 123.81 (16) | C2—C6—H6A | 109.50 |
C1—N1—C5 | 118.9 (2) | C2—C6—H6C | 109.49 |
Cd1—N1—C5 | 117.05 (15) | H6A—C6—H6B | 109.51 |
Cd1—N2—C7 | 116.22 (16) | C2—C6—H6B | 109.50 |
Cd1—N2—C11 | 124.74 (17) | H6B—C6—H6C | 109.40 |
C7—N2—C11 | 118.3 (2) | H6A—C6—H6C | 109.43 |
Cd1—N3—C13 | 123.07 (15) | C7—C8—H8 | 119.90 |
Cd1—N3—C17 | 118.12 (15) | C9—C8—H8 | 119.97 |
C13—N3—C17 | 118.81 (19) | C10—C9—H9 | 120.06 |
Cd1—N4—C23 | 123.82 (14) | C8—C9—H9 | 120.04 |
C19—N4—C23 | 119.0 (2) | N2—C11—H11 | 118.00 |
Cd1—N4—C19 | 116.63 (16) | C10—C11—H11 | 117.92 |
Cd1—N5—C25 | 172.5 (2) | C10—C12—H12B | 109.50 |
Cd1—N6—C26 | 168.7 (2) | C10—C12—H12C | 109.47 |
N1—C1—C2 | 123.6 (2) | H12A—C12—H12B | 109.55 |
C1—C2—C3 | 117.0 (3) | H12A—C12—H12C | 109.46 |
C1—C2—C6 | 121.2 (3) | H12B—C12—H12C | 109.44 |
C3—C2—C6 | 121.8 (3) | C10—C12—H12A | 109.41 |
C2—C3—C4 | 120.4 (3) | N3—C13—H13 | 117.87 |
C3—C4—C5 | 119.5 (3) | C14—C13—H13 | 117.87 |
N1—C5—C4 | 120.6 (2) | C16—C15—H15 | 119.64 |
C4—C5—C7 | 121.9 (2) | C14—C15—H15 | 119.70 |
N1—C5—C7 | 117.45 (18) | C15—C16—H16 | 120.23 |
N2—C7—C5 | 117.68 (19) | C17—C16—H16 | 120.32 |
C5—C7—C8 | 121.7 (2) | C14—C18—H18B | 109.43 |
N2—C7—C8 | 120.6 (2) | C14—C18—H18C | 109.46 |
C7—C8—C9 | 120.1 (3) | C14—C18—H18A | 109.46 |
C8—C9—C10 | 119.9 (2) | H18A—C18—H18C | 109.45 |
C9—C10—C11 | 116.9 (2) | H18B—C18—H18C | 109.52 |
C11—C10—C12 | 121.6 (3) | H18A—C18—H18B | 109.51 |
C9—C10—C12 | 121.5 (2) | C19—C20—H20 | 120.28 |
N2—C11—C10 | 124.1 (3) | C21—C20—H20 | 120.32 |
N3—C13—C14 | 124.3 (2) | C22—C21—H21 | 119.51 |
C13—C14—C18 | 121.3 (2) | C20—C21—H21 | 119.53 |
C15—C14—C18 | 122.6 (3) | N4—C23—H23 | 118.09 |
C13—C14—C15 | 116.1 (3) | C22—C23—H23 | 118.07 |
C14—C15—C16 | 120.7 (3) | C22—C24—H24B | 109.49 |
C15—C16—C17 | 119.4 (2) | C22—C24—H24C | 109.52 |
N3—C17—C16 | 120.7 (2) | C22—C24—H24A | 109.52 |
C16—C17—C19 | 122.0 (2) | H24A—C24—H24C | 109.47 |
N3—C17—C19 | 117.28 (19) | H24B—C24—H24C | 109.43 |
N4—C19—C20 | 120.5 (2) | H24A—C24—H24B | 109.40 |
N2—Cd1—N1—C1 | −175.0 (2) | C17—N3—C13—C14 | −0.1 (4) |
N2—Cd1—N1—C5 | −0.62 (15) | Cd1—N3—C17—C16 | 178.02 (19) |
N3—Cd1—N1—C1 | −71.48 (18) | Cd1—N3—C17—C19 | −2.8 (3) |
N3—Cd1—N1—C5 | 102.86 (16) | C13—N3—C17—C16 | −1.8 (4) |
N4—Cd1—N1—C1 | −2.46 (19) | C13—N3—C17—C19 | 177.4 (2) |
N4—Cd1—N1—C5 | 171.88 (15) | Cd1—N4—C19—C17 | 9.6 (3) |
N6—Cd1—N1—C1 | 88.20 (19) | Cd1—N4—C19—C20 | −171.4 (2) |
N6—Cd1—N1—C5 | −97.46 (16) | C23—N4—C19—C17 | −178.8 (2) |
N1—Cd1—N2—C7 | −5.87 (15) | C23—N4—C19—C20 | 0.2 (4) |
N1—Cd1—N2—C11 | −175.9 (2) | Cd1—N4—C23—C22 | 169.4 (2) |
N3—Cd1—N2—C7 | −89.15 (16) | C19—N4—C23—C22 | −1.6 (4) |
N3—Cd1—N2—C11 | 100.78 (19) | N1—C1—C2—C3 | 0.0 (4) |
N5—Cd1—N2—C7 | 177.42 (16) | N1—C1—C2—C6 | −179.8 (3) |
N5—Cd1—N2—C11 | 7.4 (2) | C6—C2—C3—C4 | −178.9 (3) |
N6—Cd1—N2—C7 | 84.09 (17) | C1—C2—C3—C4 | 1.4 (4) |
N6—Cd1—N2—C11 | −86.0 (2) | C2—C3—C4—C5 | −1.1 (5) |
N1—Cd1—N3—C13 | −73.2 (2) | C3—C4—C5—N1 | −0.5 (4) |
N1—Cd1—N3—C17 | 107.04 (17) | C3—C4—C5—C7 | −179.8 (3) |
N2—Cd1—N3—C13 | −3.7 (2) | N1—C5—C7—N2 | −12.2 (3) |
N2—Cd1—N3—C17 | 176.55 (16) | C4—C5—C7—C8 | −13.3 (4) |
N4—Cd1—N3—C13 | −174.7 (2) | N1—C5—C7—C8 | 167.4 (2) |
N4—Cd1—N3—C17 | 5.49 (16) | C4—C5—C7—N2 | 167.2 (2) |
N5—Cd1—N3—C13 | 88.7 (2) | C5—C7—C8—C9 | 178.5 (2) |
N5—Cd1—N3—C17 | −91.07 (17) | N2—C7—C8—C9 | −2.0 (4) |
N6—Cd1—N3—C13 | −164.0 (2) | C7—C8—C9—C10 | −0.1 (4) |
N6—Cd1—N3—C17 | 16.2 (3) | C8—C9—C10—C12 | −178.7 (3) |
N1—Cd1—N4—C19 | −91.80 (19) | C8—C9—C10—C11 | 1.4 (4) |
N1—Cd1—N4—C23 | 97.0 (2) | C9—C10—C11—N2 | −0.8 (4) |
N3—Cd1—N4—C19 | −7.96 (18) | C12—C10—C11—N2 | 179.3 (3) |
N3—Cd1—N4—C23 | −179.1 (2) | N3—C13—C14—C18 | −178.1 (3) |
N5—Cd1—N4—C19 | 82.60 (19) | N3—C13—C14—C15 | 1.8 (4) |
N5—Cd1—N4—C23 | −88.6 (2) | C13—C14—C15—C16 | −1.7 (4) |
N6—Cd1—N4—C19 | 175.75 (19) | C18—C14—C15—C16 | 178.3 (3) |
N6—Cd1—N4—C23 | 4.6 (2) | C14—C15—C16—C17 | −0.1 (5) |
Cd1—N1—C1—C2 | 172.7 (2) | C15—C16—C17—N3 | 1.9 (4) |
C5—N1—C1—C2 | −1.6 (4) | C15—C16—C17—C19 | −177.3 (3) |
Cd1—N1—C5—C4 | −172.8 (2) | N3—C17—C19—N4 | −4.7 (3) |
Cd1—N1—C5—C7 | 6.5 (3) | N3—C17—C19—C20 | 176.4 (3) |
C1—N1—C5—C4 | 1.8 (3) | C16—C17—C19—N4 | 174.5 (2) |
C1—N1—C5—C7 | −178.8 (2) | C16—C17—C19—C20 | −4.5 (4) |
Cd1—N2—C7—C5 | 11.4 (3) | C17—C19—C20—C21 | 179.4 (3) |
Cd1—N2—C7—C8 | −168.13 (18) | N4—C19—C20—C21 | 0.5 (4) |
C11—N2—C7—C5 | −177.9 (2) | C19—C20—C21—C22 | 0.2 (5) |
C11—N2—C7—C8 | 2.6 (3) | C20—C21—C22—C23 | −1.4 (4) |
Cd1—N2—C11—C10 | 168.66 (19) | C20—C21—C22—C24 | 179.3 (3) |
C7—N2—C11—C10 | −1.2 (4) | C21—C22—C23—N4 | 2.2 (4) |
Cd1—N3—C13—C14 | −179.9 (2) | C24—C22—C23—N4 | −178.5 (3) |
Symmetry codes: (i) x, y+1, z; (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y+2, −z+1; (iv) −x, −y+1, −z+1; (v) x+1, y, z; (vi) x, y−1, z; (vii) −x, −y, −z; (viii) x−1, y+1, z; (ix) −x, −y+1, −z; (x) x+1, y−1, z; (xi) −x+1, −y, −z+1; (xii) x−1, y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1W···N8iii | 0.73 (5) | 2.26 (5) | 2.975 (5) | 166 (6) |
O1—H2W···N7viii | 0.72 (5) | 2.23 (4) | 2.920 (5) | 162 (5) |
C16—H16···O1ix | 0.93 | 2.53 | 3.453 (4) | 174 |
C20—H20···O1ix | 0.93 | 2.57 | 3.502 (4) | 178 |
C24—H24B···N8iii | 0.96 | 2.51 | 3.431 (4) | 161 |
Symmetry codes: (iii) −x+1, −y+2, −z+1; (viii) x−1, y+1, z; (ix) −x, −y+1, −z. |
Experimental details
Crystal data | |
Chemical formula | [Ag2Cd(CN)4(C12H12N2)2]·H2O |
Mr | 818.72 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 9.6964 (4), 11.2487 (5), 15.7456 (7) |
α, β, γ (°) | 109.525 (1), 100.572 (1), 98.324 (1) |
V (Å3) | 1551.30 (12) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.96 |
Crystal size (mm) | 0.39 × 0.16 × 0.09 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 2000) |
Tmin, Tmax | 0.799, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 21735, 7667, 6749 |
Rint | 0.017 |
(sin θ/λ)max (Å−1) | 0.667 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.026, 0.065, 1.03 |
No. of reflections | 7667 |
No. of parameters | 373 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.60, −0.31 |
Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SHELXTL (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEPIII for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010).
Cd1—N1 | 2.3654 (19) | Cd1—N4 | 2.3924 (19) |
Cd1—N2 | 2.375 (2) | Cd1—N5 | 2.291 (2) |
Cd1—N3 | 2.3609 (18) | Cd1—N6 | 2.299 (2) |
Ag1···Ag1i | 3.7997 (4) | Ag1···Ag2ii | 3.2575 (3) |
N1—Cd1—N2 | 70.48 (7) | N2—Cd1—N6 | 97.23 (7) |
N1—Cd1—N3 | 87.77 (6) | N3—Cd1—N4 | 69.78 (7) |
N1—Cd1—N4 | 100.04 (7) | N3—Cd1—N5 | 92.99 (7) |
N1—Cd1—N5 | 161.90 (7) | N3—Cd1—N6 | 159.69 (8) |
N1—Cd1—N6 | 92.37 (7) | N4—Cd1—N5 | 97.18 (7) |
N2—Cd1—N3 | 101.93 (7) | N4—Cd1—N6 | 90.24 (7) |
N2—Cd1—N4 | 168.07 (7) | N5—Cd1—N6 | 93.10 (8) |
N2—Cd1—N5 | 91.71 (7) |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1W···N8i | 0.73 (5) | 2.26 (5) | 2.975 (5) | 166 (6) |
O1—H2W···N7iii | 0.72 (5) | 2.23 (4) | 2.920 (5) | 162 (5) |
C16—H16···O1iv | 0.9300 | 2.53 | 3.453 (4) | 174 |
C20—H20···O1iv | 0.9300 | 2.57 | 3.502 (4) | 178 |
C24—H24B···N8i | 0.9600 | 2.51 | 3.431 (4) | 161 |
Symmetry codes: (i) −x+1, −y+2, −z+1; (iii) x−1, y+1, z; (iv) −x, −y+1, −z. |
CCD is the centre-to-centre distance (distance between ring centroids), IPD is the mean interplanar distance (perpendicular distance from one plane to the neighbouring ring centroid) and SA is the mean slippage angle (angle subtended by the intercentroid vector to the plane normal); for details, see Janiak (2000). Cg3 is the centroid of the N1/C1–C5 ring, Cg4 is the centroid of the N2/C7–C11 ring and Cg5 is the centroid of the N3/C13–C17 ring. |
Group1/group2 | CCD (Å) | SA (°) | IPD (Å) |
Cg4–Cg3iv | 3.7582 (14) | 4.674 | 3.271 |
Cg5–Cg5v | 3.8263 (16) | 1.405 | 3.559 |
Symmetry codes: (iv) -x, -y + 1, -z + 1; (v) -x, -y, -z. |
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