Dipotassium sodium hexa­cyano­cobalt(III)

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.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](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

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Computing details

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).

(I)

Crystal data

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) Å^3	0.25 × 0.20 × 0.20 mm
Z = 2

Data collection

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

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.03P)^2 + 0.2P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.019	(Δ/σ)max < 0.001
wR(F^2) = 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+0.001xFc^2λ^3/sin(2θ)]^-1/4
77 parameters	Extinction coefficient: 0.0093 (18)

Special details

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Co1—C3^i	1.8901 (12)	Na1—N2^vii	2.5190 (12)
Co1—C3	1.8901 (12)	Na1—N2^iv	2.5190 (12)
Co1—C1^i	1.8928 (12)	Na1—K1^viii	4.0793 (4)
Co1—C1	1.8928 (12)	Na1—K1^v	4.2407 (6)
Co1—C2	1.8958 (12)	Na1—K1^iii	4.2407 (6)
Co1—C2^i	1.8958 (12)	Na1—K1^ix	4.5804 (6)
K1—N2^ii	2.8549 (13)	Na1—K1^x	4.5804 (6)
K1—N3^iii	2.9237 (14)	N1—C1	1.1461 (17)
K1—N1^iv	3.0195 (13)	N1—Na1^iv	2.4953 (12)
K1—N3^i	3.0537 (14)	N1—K1^v	3.0195 (13)
K1—C3^i	3.1809 (12)	N2—C2	1.1479 (17)
K1—C1^iv	3.2270 (12)	N2—Na1^v	2.5190 (12)
K1—N2^iv	3.2384 (14)	N2—K1^xi	2.8549 (13)
K1—C3^iii	3.2810 (13)	N2—K1^v	3.2384 (14)
K1—C2^iv	3.3649 (13)	N3—C3	1.1482 (17)
K1—C1	3.3866 (12)	N3—Na1^xii	2.5019 (12)
K1—N1	3.4051 (15)	N3—K1^xiii	2.9237 (14)
K1—Na1	4.0793 (4)	N3—K1^i	3.0537 (14)
Na1—N1^v	2.4953 (12)	C1—K1^v	3.2270 (12)
Na1—N1^iii	2.4953 (12)	C2—K1^v	3.3649 (13)
Na1—N3^vi	2.5019 (12)	C3—K1^i	3.1809 (12)
Na1—N3^i	2.5019 (12)	C3—K1^xiii	3.2810 (13)
C3^i—Co1—C3	180	N3^i—Na1—N2^vii	92.08 (4)
C3^i—Co1—C1^i	90.00 (5)	N1^v—Na1—N2^iv	91.09 (4)
C3—Co1—C1^i	90.00 (5)	N1^iii—Na1—N2^iv	88.91 (4)
C3^i—Co1—C1	90.00 (5)	N3^vi—Na1—N2^iv	92.08 (4)
C3—Co1—C1	90.00 (5)	N3^i—Na1—N2^iv	87.92 (4)
C1^i—Co1—C1	180	N2^vii—Na1—N2^iv	180.00 (5)
C3^i—Co1—C2	89.74 (5)	N1^v—Na1—K1^viii	59.54 (3)
C3—Co1—C2	90.26 (5)	N1^iii—Na1—K1^viii	120.46 (3)
C1^i—Co1—C2	90.11 (5)	N3^vi—Na1—K1^viii	48.31 (3)
C1—Co1—C2	89.89 (5)	N3^i—Na1—K1^viii	131.69 (3)
C3^i—Co1—C2^i	90.26 (5)	N2^vii—Na1—K1^viii	52.54 (3)
C3—Co1—C2^i	89.74 (5)	N2^iv—Na1—K1^viii	127.46 (3)
C1^i—Co1—C2^i	89.89 (5)	N1^v—Na1—K1	120.46 (3)
C1—Co1—C2^i	90.11 (5)	N1^iii—Na1—K1	59.54 (3)
C2—Co1—C2^i	180	N3^vi—Na1—K1	131.69 (3)
N2^ii—K1—N3^iii	97.56 (4)	N3^i—Na1—K1	48.31 (3)
N2^ii—K1—N1^iv	79.07 (4)	N2^vii—Na1—K1	127.46 (3)
N3^iii—K1—N1^iv	95.58 (4)	N2^iv—Na1—K1	52.54 (3)
N2^ii—K1—N3^i	144.25 (4)	K1^viii—Na1—K1	180.000 (6)
N3^iii—K1—N3^i	87.89 (2)	N1^v—Na1—K1^v	53.41 (3)
N1^iv—K1—N3^i	135.77 (4)	N1^iii—Na1—K1^v	126.59 (3)
N2^ii—K1—C3^i	123.17 (4)	N3^vi—Na1—K1^v	103.26 (3)
N3^iii—K1—C3^i	92.54 (4)	N3^i—Na1—K1^v	76.74 (3)
N1^iv—K1—C3^i	155.05 (4)	N2^vii—Na1—K1^v	139.22 (3)
N3^i—K1—C3^i	21.10 (3)	N2^iv—Na1—K1^v	40.78 (3)
N2^ii—K1—C1^iv	82.12 (4)	K1^viii—Na1—K1^v	107.566 (8)
N3^iii—K1—C1^iv	115.78 (4)	K1—Na1—K1^v	72.434 (7)
N1^iv—K1—C1^iv	20.80 (3)	N1^v—Na1—K1^iii	126.59 (3)
N3^i—K1—C1^iv	126.99 (3)	N1^iii—Na1—K1^iii	53.41 (3)
C3^i—K1—C1^iv	140.26 (3)	N3^vi—Na1—K1^iii	76.74 (3)
N2^ii—K1—N2^iv	118.12 (2)	N3^i—Na1—K1^iii	103.26 (3)
N3^iii—K1—N2^iv	143.78 (3)	N2^vii—Na1—K1^iii	40.78 (3)
N1^iv—K1—N2^iv	85.94 (3)	N2^iv—Na1—K1^iii	139.22 (3)
N3^i—K1—N2^iv	67.20 (3)	K1^viii—Na1—K1^iii	72.434 (7)
C3^i—K1—N2^iv	73.78 (3)	K1—Na1—K1^iii	107.566 (7)
C1^iv—K1—N2^iv	66.92 (3)	K1^v—Na1—K1^iii	180.000 (9)
N2^ii—K1—C3^iii	113.68 (3)	N1^v—Na1—K1^ix	93.81 (3)
N3^iii—K1—C3^iii	20.29 (3)	N1^iii—Na1—K1^ix	86.19 (3)
N1^iv—K1—C3^iii	86.66 (3)	N3^vi—Na1—K1^ix	144.64 (3)
N3^i—K1—C3^iii	81.68 (3)	N3^i—Na1—K1^ix	35.36 (3)
C3^i—K1—C3^iii	93.09 (2)	N2^vii—Na1—K1^ix	56.80 (3)
C1^iv—K1—C3^iii	104.35 (3)	N2^iv—Na1—K1^ix	123.20 (3)
N2^iv—K1—C3^iii	124.97 (3)	K1^viii—Na1—K1^ix	102.809 (8)
N2^ii—K1—C2^iv	104.87 (3)	K1—Na1—K1^ix	77.191 (8)
N3^iii—K1—C2^iv	148.42 (3)	K1^v—Na1—K1^ix	105.565 (10)
N1^iv—K1—C2^iv	67.83 (3)	K1^iii—Na1—K1^ix	74.435 (10)
N3^i—K1—C2^iv	86.69 (3)	N1^v—Na1—K1^x	86.19 (3)
C3^i—K1—C2^iv	93.45 (3)	N1^iii—Na1—K1^x	93.81 (3)
C1^iv—K1—C2^iv	47.85 (3)	N3^vi—Na1—K1^x	35.36 (3)
N2^iv—K1—C2^iv	19.90 (3)	N3^i—Na1—K1^x	144.64 (3)
C3^iii—K1—C2^iv	128.28 (3)	N2^vii—Na1—K1^x	123.20 (3)
N2^ii—K1—C1	80.11 (3)	N2^iv—Na1—K1^x	56.80 (3)
N3^iii—K1—C1	120.93 (3)	K1^viii—Na1—K1^x	77.191 (8)
N1^iv—K1—C1	139.90 (3)	K1—Na1—K1^x	102.809 (8)
N3^i—K1—C1	67.08 (3)	K1^v—Na1—K1^x	74.435 (10)
C3^i—K1—C1	47.95 (3)	K1^iii—Na1—K1^x	105.565 (10)
C1^iv—K1—C1	122.109 (19)	K1^ix—Na1—K1^x	180
N2^iv—K1—C1	74.34 (3)	C1—N1—Na1^iv	136.90 (10)
C3^iii—K1—C1	133.24 (3)	C1—N1—K1^v	89.86 (9)
C2^iv—K1—C1	85.12 (3)	Na1^iv—N1—K1^v	133.24 (5)
N2^ii—K1—N1	69.10 (3)	C1—N1—K1	79.37 (9)
N3^iii—K1—N1	136.27 (3)	Na1^iv—N1—K1	90.55 (4)
N1^iv—K1—N1	120.56 (2)	K1^v—N1—K1	99.72 (4)
N3^i—K1—N1	82.57 (3)	C2—N2—Na1^v	136.20 (10)
C3^i—K1—N1	65.52 (3)	C2—N2—K1^xi	118.84 (10)
C1^iv—K1—N1	103.74 (3)	Na1^v—N2—K1^xi	104.03 (4)
N2^iv—K1—N1	68.50 (3)	C2—N2—K1^v	86.28 (9)
C3^iii—K1—N1	151.88 (3)	Na1^v—N2—K1^v	89.33 (4)
C2^iv—K1—N1	73.63 (3)	K1^xi—N2—K1^v	107.45 (4)
C1—K1—N1	19.43 (3)	C3—N3—Na1^xii	136.13 (11)
N2^ii—K1—Na1	155.52 (3)	C3—N3—K1^xiii	97.69 (9)
N3^iii—K1—Na1	106.80 (3)	Na1^xii—N3—K1^xiii	114.96 (4)
N1^iv—K1—Na1	100.46 (3)	C3—N3—K1^i	85.70 (9)
N3^i—K1—Na1	37.72 (2)	Na1^xii—N3—K1^i	93.96 (4)
C3^i—K1—Na1	54.58 (2)	K1^xiii—N3—K1^i	129.93 (5)
C1^iv—K1—Na1	89.27 (2)	N1—C1—Co1	178.96 (11)
N2^iv—K1—Na1	38.13 (2)	N1—C1—K1^v	69.34 (8)
C3^iii—K1—Na1	90.63 (2)	Co1—C1—K1^v	109.86 (5)
C2^iv—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)	K1^v—C1—K1	96.04 (3)
N1^v—Na1—N1^iii	180.00 (6)	N2—C2—Co1	178.45 (12)
N1^v—Na1—N3^vi	87.19 (4)	N2—C2—K1^v	73.82 (9)
N1^iii—Na1—N3^vi	92.81 (4)	Co1—C2—K1^v	104.66 (4)
N1^v—Na1—N3^i	92.81 (4)	N3—C3—Co1	178.66 (12)
N1^iii—Na1—N3^i	87.19 (4)	N3—C3—K1^i	73.20 (9)
N3^vi—Na1—N3^i	180	Co1—C3—K1^i	105.47 (5)
N1^v—Na1—N2^vii	88.91 (4)	N3—C3—K1^xiii	62.02 (9)
N1^iii—Na1—N2^vii	91.09 (4)	Co1—C3—K1^xiii	118.75 (5)
N3^vi—Na1—N2^vii	87.92 (4)	K1^i—C3—K1^xiii	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.