The polymeric structure of the title compound, K2Na[Co(CN)6], contains a three-dimensional network of centrosymmetric CoC6 and NaN6 octahedra and K+ cations.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (N-C) = 0.002 Å
- R factor = 0.019
- wR factor = 0.056
- Data-to-parameter ratio = 20.8
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Co1 - C1 .. 13.89 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Co1 - C2 .. 12.03 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Co1 - C3 .. 15.14 su
Alert level C
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound .. ?
0 ALERT level A = In general: serious problem
3 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
3 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
Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).
Crystal data top
K2Na[Co(CN)6] | F(000) = 308 |
Mr = 316.24 | Dx = 1.922 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 24 reflections |
a = 7.0276 (7) Å | θ = 13.7–14.9° |
b = 7.5566 (6) Å | µ = 2.35 mm−1 |
c = 10.2883 (8) Å | T = 296 K |
β = 90.665 (12)° | Prism, colourless |
V = 546.32 (8) Å3 | 0.25 × 0.20 × 0.20 mm |
Z = 2 | |
Data collection top
Enraf–Nonius CAD-4 diffractometer | Rint = 0.023 |
non–profiled ω/2θ scans | θmax = 30.0°, θmin = 3.4° |
Absorption correction: multi-scan (Blessing, 1995) | h = −2→9 |
Tmin = 0.534, Tmax = 0.625 | k = −3→10 |
3025 measured reflections | l = −14→14 |
1598 independent reflections | 2 standard reflections every 120 min |
1461 reflections with I > 2σ(I) | intensity decay: 3% |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.03P)2 + 0.2P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.019 | (Δ/σ)max < 0.001 |
wR(F2) = 0.056 | Δρmax = 0.44 e Å−3 |
S = 1.00 | Δρmin = −0.37 e Å−3 |
1598 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
77 parameters | Extinction coefficient: 0.0093 (18) |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co1 | 0 | 0.5 | 0.5 | 0.01692 (8) | |
K1 | 0.02605 (5) | 0.07903 (4) | 0.24778 (3) | 0.03779 (10) | |
Na1 | 0 | 0.5 | 0 | 0.02363 (15) | |
N1 | 0.35585 (18) | 0.28980 (17) | 0.43703 (13) | 0.0380 (3) | |
N2 | 0.20696 (18) | 0.83718 (16) | 0.42294 (13) | 0.0359 (3) | |
N3 | 0.13619 (19) | 0.54771 (18) | 0.77915 (11) | 0.0345 (2) | |
C1 | 0.22183 (17) | 0.36863 (15) | 0.46199 (11) | 0.0229 (2) | |
C2 | 0.12688 (16) | 0.71142 (15) | 0.45273 (11) | 0.0226 (2) | |
C3 | 0.08538 (17) | 0.52756 (15) | 0.67371 (12) | 0.0233 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.01640 (12) | 0.01479 (11) | 0.01958 (11) | 0.00040 (6) | 0.00015 (7) | 0.00050 (6) |
K1 | 0.03516 (17) | 0.02944 (16) | 0.04877 (18) | 0.00337 (11) | 0.00082 (13) | −0.00071 (12) |
Na1 | 0.0237 (4) | 0.0212 (3) | 0.0260 (3) | −0.0006 (2) | −0.0006 (3) | 0.0009 (2) |
N1 | 0.0326 (6) | 0.0315 (6) | 0.0501 (7) | 0.0119 (5) | 0.0080 (5) | 0.0064 (5) |
N2 | 0.0330 (6) | 0.0283 (5) | 0.0463 (6) | −0.0079 (5) | −0.0046 (5) | 0.0063 (5) |
N3 | 0.0374 (6) | 0.0410 (6) | 0.0250 (5) | 0.0022 (5) | −0.0014 (4) | −0.0015 (5) |
C1 | 0.0240 (5) | 0.0188 (5) | 0.0258 (5) | 0.0004 (4) | 0.0004 (4) | 0.0025 (4) |
C2 | 0.0209 (5) | 0.0208 (5) | 0.0262 (5) | 0.0003 (4) | −0.0015 (4) | 0.0006 (4) |
C3 | 0.0224 (5) | 0.0213 (5) | 0.0262 (5) | 0.0016 (4) | 0.0018 (4) | 0.0006 (4) |
Geometric parameters (Å, º) top
Co1—C3i | 1.8901 (12) | Na1—N2vii | 2.5190 (12) |
Co1—C3 | 1.8901 (12) | Na1—N2iv | 2.5190 (12) |
Co1—C1i | 1.8928 (12) | Na1—K1viii | 4.0793 (4) |
Co1—C1 | 1.8928 (12) | Na1—K1v | 4.2407 (6) |
Co1—C2 | 1.8958 (12) | Na1—K1iii | 4.2407 (6) |
Co1—C2i | 1.8958 (12) | Na1—K1ix | 4.5804 (6) |
K1—N2ii | 2.8549 (13) | Na1—K1x | 4.5804 (6) |
K1—N3iii | 2.9237 (14) | N1—C1 | 1.1461 (17) |
K1—N1iv | 3.0195 (13) | N1—Na1iv | 2.4953 (12) |
K1—N3i | 3.0537 (14) | N1—K1v | 3.0195 (13) |
K1—C3i | 3.1809 (12) | N2—C2 | 1.1479 (17) |
K1—C1iv | 3.2270 (12) | N2—Na1v | 2.5190 (12) |
K1—N2iv | 3.2384 (14) | N2—K1xi | 2.8549 (13) |
K1—C3iii | 3.2810 (13) | N2—K1v | 3.2384 (14) |
K1—C2iv | 3.3649 (13) | N3—C3 | 1.1482 (17) |
K1—C1 | 3.3866 (12) | N3—Na1xii | 2.5019 (12) |
K1—N1 | 3.4051 (15) | N3—K1xiii | 2.9237 (14) |
K1—Na1 | 4.0793 (4) | N3—K1i | 3.0537 (14) |
Na1—N1v | 2.4953 (12) | C1—K1v | 3.2270 (12) |
Na1—N1iii | 2.4953 (12) | C2—K1v | 3.3649 (13) |
Na1—N3vi | 2.5019 (12) | C3—K1i | 3.1809 (12) |
Na1—N3i | 2.5019 (12) | C3—K1xiii | 3.2810 (13) |
| | | |
C3i—Co1—C3 | 180 | N3i—Na1—N2vii | 92.08 (4) |
C3i—Co1—C1i | 90.00 (5) | N1v—Na1—N2iv | 91.09 (4) |
C3—Co1—C1i | 90.00 (5) | N1iii—Na1—N2iv | 88.91 (4) |
C3i—Co1—C1 | 90.00 (5) | N3vi—Na1—N2iv | 92.08 (4) |
C3—Co1—C1 | 90.00 (5) | N3i—Na1—N2iv | 87.92 (4) |
C1i—Co1—C1 | 180 | N2vii—Na1—N2iv | 180.00 (5) |
C3i—Co1—C2 | 89.74 (5) | N1v—Na1—K1viii | 59.54 (3) |
C3—Co1—C2 | 90.26 (5) | N1iii—Na1—K1viii | 120.46 (3) |
C1i—Co1—C2 | 90.11 (5) | N3vi—Na1—K1viii | 48.31 (3) |
C1—Co1—C2 | 89.89 (5) | N3i—Na1—K1viii | 131.69 (3) |
C3i—Co1—C2i | 90.26 (5) | N2vii—Na1—K1viii | 52.54 (3) |
C3—Co1—C2i | 89.74 (5) | N2iv—Na1—K1viii | 127.46 (3) |
C1i—Co1—C2i | 89.89 (5) | N1v—Na1—K1 | 120.46 (3) |
C1—Co1—C2i | 90.11 (5) | N1iii—Na1—K1 | 59.54 (3) |
C2—Co1—C2i | 180 | N3vi—Na1—K1 | 131.69 (3) |
N2ii—K1—N3iii | 97.56 (4) | N3i—Na1—K1 | 48.31 (3) |
N2ii—K1—N1iv | 79.07 (4) | N2vii—Na1—K1 | 127.46 (3) |
N3iii—K1—N1iv | 95.58 (4) | N2iv—Na1—K1 | 52.54 (3) |
N2ii—K1—N3i | 144.25 (4) | K1viii—Na1—K1 | 180.000 (6) |
N3iii—K1—N3i | 87.89 (2) | N1v—Na1—K1v | 53.41 (3) |
N1iv—K1—N3i | 135.77 (4) | N1iii—Na1—K1v | 126.59 (3) |
N2ii—K1—C3i | 123.17 (4) | N3vi—Na1—K1v | 103.26 (3) |
N3iii—K1—C3i | 92.54 (4) | N3i—Na1—K1v | 76.74 (3) |
N1iv—K1—C3i | 155.05 (4) | N2vii—Na1—K1v | 139.22 (3) |
N3i—K1—C3i | 21.10 (3) | N2iv—Na1—K1v | 40.78 (3) |
N2ii—K1—C1iv | 82.12 (4) | K1viii—Na1—K1v | 107.566 (8) |
N3iii—K1—C1iv | 115.78 (4) | K1—Na1—K1v | 72.434 (7) |
N1iv—K1—C1iv | 20.80 (3) | N1v—Na1—K1iii | 126.59 (3) |
N3i—K1—C1iv | 126.99 (3) | N1iii—Na1—K1iii | 53.41 (3) |
C3i—K1—C1iv | 140.26 (3) | N3vi—Na1—K1iii | 76.74 (3) |
N2ii—K1—N2iv | 118.12 (2) | N3i—Na1—K1iii | 103.26 (3) |
N3iii—K1—N2iv | 143.78 (3) | N2vii—Na1—K1iii | 40.78 (3) |
N1iv—K1—N2iv | 85.94 (3) | N2iv—Na1—K1iii | 139.22 (3) |
N3i—K1—N2iv | 67.20 (3) | K1viii—Na1—K1iii | 72.434 (7) |
C3i—K1—N2iv | 73.78 (3) | K1—Na1—K1iii | 107.566 (7) |
C1iv—K1—N2iv | 66.92 (3) | K1v—Na1—K1iii | 180.000 (9) |
N2ii—K1—C3iii | 113.68 (3) | N1v—Na1—K1ix | 93.81 (3) |
N3iii—K1—C3iii | 20.29 (3) | N1iii—Na1—K1ix | 86.19 (3) |
N1iv—K1—C3iii | 86.66 (3) | N3vi—Na1—K1ix | 144.64 (3) |
N3i—K1—C3iii | 81.68 (3) | N3i—Na1—K1ix | 35.36 (3) |
C3i—K1—C3iii | 93.09 (2) | N2vii—Na1—K1ix | 56.80 (3) |
C1iv—K1—C3iii | 104.35 (3) | N2iv—Na1—K1ix | 123.20 (3) |
N2iv—K1—C3iii | 124.97 (3) | K1viii—Na1—K1ix | 102.809 (8) |
N2ii—K1—C2iv | 104.87 (3) | K1—Na1—K1ix | 77.191 (8) |
N3iii—K1—C2iv | 148.42 (3) | K1v—Na1—K1ix | 105.565 (10) |
N1iv—K1—C2iv | 67.83 (3) | K1iii—Na1—K1ix | 74.435 (10) |
N3i—K1—C2iv | 86.69 (3) | N1v—Na1—K1x | 86.19 (3) |
C3i—K1—C2iv | 93.45 (3) | N1iii—Na1—K1x | 93.81 (3) |
C1iv—K1—C2iv | 47.85 (3) | N3vi—Na1—K1x | 35.36 (3) |
N2iv—K1—C2iv | 19.90 (3) | N3i—Na1—K1x | 144.64 (3) |
C3iii—K1—C2iv | 128.28 (3) | N2vii—Na1—K1x | 123.20 (3) |
N2ii—K1—C1 | 80.11 (3) | N2iv—Na1—K1x | 56.80 (3) |
N3iii—K1—C1 | 120.93 (3) | K1viii—Na1—K1x | 77.191 (8) |
N1iv—K1—C1 | 139.90 (3) | K1—Na1—K1x | 102.809 (8) |
N3i—K1—C1 | 67.08 (3) | K1v—Na1—K1x | 74.435 (10) |
C3i—K1—C1 | 47.95 (3) | K1iii—Na1—K1x | 105.565 (10) |
C1iv—K1—C1 | 122.109 (19) | K1ix—Na1—K1x | 180 |
N2iv—K1—C1 | 74.34 (3) | C1—N1—Na1iv | 136.90 (10) |
C3iii—K1—C1 | 133.24 (3) | C1—N1—K1v | 89.86 (9) |
C2iv—K1—C1 | 85.12 (3) | Na1iv—N1—K1v | 133.24 (5) |
N2ii—K1—N1 | 69.10 (3) | C1—N1—K1 | 79.37 (9) |
N3iii—K1—N1 | 136.27 (3) | Na1iv—N1—K1 | 90.55 (4) |
N1iv—K1—N1 | 120.56 (2) | K1v—N1—K1 | 99.72 (4) |
N3i—K1—N1 | 82.57 (3) | C2—N2—Na1v | 136.20 (10) |
C3i—K1—N1 | 65.52 (3) | C2—N2—K1xi | 118.84 (10) |
C1iv—K1—N1 | 103.74 (3) | Na1v—N2—K1xi | 104.03 (4) |
N2iv—K1—N1 | 68.50 (3) | C2—N2—K1v | 86.28 (9) |
C3iii—K1—N1 | 151.88 (3) | Na1v—N2—K1v | 89.33 (4) |
C2iv—K1—N1 | 73.63 (3) | K1xi—N2—K1v | 107.45 (4) |
C1—K1—N1 | 19.43 (3) | C3—N3—Na1xii | 136.13 (11) |
N2ii—K1—Na1 | 155.52 (3) | C3—N3—K1xiii | 97.69 (9) |
N3iii—K1—Na1 | 106.80 (3) | Na1xii—N3—K1xiii | 114.96 (4) |
N1iv—K1—Na1 | 100.46 (3) | C3—N3—K1i | 85.70 (9) |
N3i—K1—Na1 | 37.72 (2) | Na1xii—N3—K1i | 93.96 (4) |
C3i—K1—Na1 | 54.58 (2) | K1xiii—N3—K1i | 129.93 (5) |
C1iv—K1—Na1 | 89.27 (2) | N1—C1—Co1 | 178.96 (11) |
N2iv—K1—Na1 | 38.13 (2) | N1—C1—K1v | 69.34 (8) |
C3iii—K1—Na1 | 90.63 (2) | Co1—C1—K1v | 109.86 (5) |
C2iv—K1—Na1 | 54.03 (2) | N1—C1—K1 | 81.20 (9) |
C1—K1—Na1 | 85.28 (2) | Co1—C1—K1 | 98.28 (4) |
N1—K1—Na1 | 91.02 (2) | K1v—C1—K1 | 96.04 (3) |
N1v—Na1—N1iii | 180.00 (6) | N2—C2—Co1 | 178.45 (12) |
N1v—Na1—N3vi | 87.19 (4) | N2—C2—K1v | 73.82 (9) |
N1iii—Na1—N3vi | 92.81 (4) | Co1—C2—K1v | 104.66 (4) |
N1v—Na1—N3i | 92.81 (4) | N3—C3—Co1 | 178.66 (12) |
N1iii—Na1—N3i | 87.19 (4) | N3—C3—K1i | 73.20 (9) |
N3vi—Na1—N3i | 180 | Co1—C3—K1i | 105.47 (5) |
N1v—Na1—N2vii | 88.91 (4) | N3—C3—K1xiii | 62.02 (9) |
N1iii—Na1—N2vii | 91.09 (4) | Co1—C3—K1xiii | 118.75 (5) |
N3vi—Na1—N2vii | 87.92 (4) | K1i—C3—K1xiii | 113.89 (4) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) x, y−1, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) −x+1/2, y−1/2, −z+1/2; (v) −x+1/2, y+1/2, −z+1/2; (vi) x, y, z−1; (vii) x−1/2, −y+3/2, z−1/2; (viii) −x, −y+1, −z; (ix) −x−1/2, y+1/2, −z+1/2; (x) x+1/2, −y+1/2, z−1/2; (xi) x, y+1, z; (xii) x, y, z+1; (xiii) x+1/2, −y+1/2, z+1/2. |