Sodium isocyanurate monohydrate

The crystal structure of the title compound, Na⁺·C₃H₂N₃O₃^-·H₂O, contains double chains of edge-shared distorted NaO₆ octa­hedra propagating in the [100] direction. The double chains are linked by the isocyanurate anions.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](N-C) = 0.001 Å
• R factor = 0.036
• wR factor = 0.113
• Data-to-parameter ratio = 19.7

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Computing details

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Sodium isocyanurate monohydrate

Crystal data

Na^+·C3H2N3O3^−·H2O	Z = 2
Mr = 169.08	F(000) = 172
Triclinic, P1	Dx = 1.877 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 3.5987 (1) Å	Cell parameters from 2602 reflections
b = 9.1257 (1) Å	θ = 3.2–32.5°
c = 9.2311 (1) Å	µ = 0.23 mm^−1
α = 91.139 (1)°	T = 296 K
β = 99.159 (1)°	Needle, colorless
γ = 91.535 (1)°	0.21 × 0.11 × 0.09 mm
V = 299.09 (1) Å^3

Data collection

Bruker APEX II CCD diffractometer	2163 independent reflections
Radiation source: fine-focus sealed tube	1831 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
φ and ω scans	θmax = 32.6°, θmin = 2.2°
Absorption correction: multi-scan (APEX2; Bruker, 2005)	h = −5→5
Tmin = 0.90, Tmax = 0.98	k = −13→13
6793 measured reflections	l = −13→13

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)] = 0.036	Hydrogen site location: difference Fourier map
wR(F^2) = 0.113	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0676P)^2 + 0.06P] where P = (Fo^2 + 2Fc^2)/3
2163 reflections	(Δ/σ)max < 0.001
110 parameters	Δρmax = 0.37 e Å^−3
0 restraints	Δρmin = −0.31 e Å^−3

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

	x	y	z	Uiso*/Ueq
Na	0.66728 (14)	0.37867 (5)	0.36678 (5)	0.02620 (14)
O3	0.7313 (2)	0.63292 (8)	0.43532 (8)	0.02411 (18)
O2	0.9976 (3)	0.81058 (9)	0.00539 (9)	0.0287 (2)
O4	0.1071 (3)	0.41444 (9)	0.20571 (9)	0.02902 (19)
H4A	0.0907	0.5030	0.1792	0.065 (7)*
H4B	0.0722	0.3602	0.1286	0.057 (6)*
O1	0.6301 (2)	1.11628 (8)	0.34590 (9)	0.02518 (18)
N1	0.8174 (3)	0.96382 (9)	0.17353 (9)	0.02051 (18)
N3	0.8633 (3)	0.70786 (9)	0.21378 (9)	0.02049 (18)
N2	0.6671 (3)	0.87183 (9)	0.38559 (9)	0.02085 (18)
C1	0.8936 (3)	0.82281 (10)	0.12668 (10)	0.01896 (19)
C2	0.7006 (3)	0.99226 (10)	0.30372 (10)	0.01789 (18)
C3	0.7551 (3)	0.73105 (10)	0.34431 (10)	0.01791 (18)
H1	0.867 (5)	1.038 (2)	0.1154 (18)	0.030 (4)*
H2	0.609 (5)	0.882 (2)	0.475 (2)	0.037 (4)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na	0.0340 (3)	0.0178 (2)	0.0286 (2)	0.00160 (17)	0.01004 (18)	0.00164 (17)
O3	0.0387 (4)	0.0150 (3)	0.0208 (4)	0.0024 (3)	0.0106 (3)	0.0049 (3)
O2	0.0504 (5)	0.0184 (4)	0.0212 (4)	0.0003 (3)	0.0180 (3)	−0.0004 (3)
O4	0.0417 (5)	0.0209 (4)	0.0253 (4)	0.0040 (3)	0.0077 (3)	−0.0015 (3)
O1	0.0419 (4)	0.0126 (3)	0.0238 (4)	0.0030 (3)	0.0132 (3)	−0.0004 (3)
N1	0.0339 (4)	0.0123 (3)	0.0175 (4)	0.0012 (3)	0.0104 (3)	0.0017 (3)
N3	0.0311 (4)	0.0131 (3)	0.0192 (4)	0.0022 (3)	0.0097 (3)	0.0012 (3)
N2	0.0352 (5)	0.0126 (3)	0.0172 (4)	0.0024 (3)	0.0112 (3)	0.0016 (3)
C1	0.0267 (4)	0.0140 (4)	0.0172 (4)	0.0006 (3)	0.0064 (3)	−0.0003 (3)
C2	0.0238 (4)	0.0137 (4)	0.0169 (4)	0.0009 (3)	0.0056 (3)	0.0005 (3)
C3	0.0238 (4)	0.0129 (4)	0.0176 (4)	0.0008 (3)	0.0049 (3)	0.0014 (3)

Geometric parameters (Å, º)

Na—O4	2.3412 (10)	O4—Na^v	2.3587 (10)
Na—O4^i	2.3587 (10)	O4—H4A	0.8500
Na—O3	2.3882 (9)	O4—H4B	0.8499
Na—O1^ii	2.3969 (8)	O1—C2	1.2354 (12)
Na—O3^iii	2.4980 (9)	O1—Na^vi	2.3969 (9)
Na—O3^iv	2.6064 (10)	N1—C2	1.3573 (12)
Na—Na^i	3.5987 (7)	N1—C1	1.3975 (12)
Na—Na^iii	3.6430 (9)	N1—H1	0.901 (18)
Na—Na^iv	3.7831 (10)	N3—C3	1.3385 (12)
O3—C3	1.2505 (11)	N3—C1	1.3469 (13)
O3—Na^iii	2.4980 (9)	N2—C2	1.3596 (12)
O3—Na^iv	2.6064 (10)	N2—C3	1.3917 (12)
O2—C1	1.2396 (12)	N2—H2	0.888 (19)
O4—Na—O4^i	99.94 (4)	O4^i—Na—Na^iv	85.26 (3)
O4—Na—O3	92.08 (3)	O3—Na—Na^iv	42.97 (2)
O4^i—Na—O3	89.59 (3)	O1^ii—Na—Na^iv	128.82 (3)
O4—Na—O1^ii	95.28 (3)	O3^iii—Na—Na^iv	85.72 (3)
O4^i—Na—O1^ii	96.67 (3)	O3^iv—Na—Na^iv	38.647 (19)
O3—Na—O1^ii	169.37 (3)	Na^i—Na—Na^iv	59.080 (14)
O4—Na—O3^iii	86.28 (3)	Na^v—Na—Na^iv	120.920 (14)
O4^i—Na—O3^iii	170.97 (4)	Na^iii—Na—Na^iv	57.936 (14)
O3—Na—O3^iii	83.61 (3)	C3—O3—Na	122.50 (7)
O1^ii—Na—O3^iii	89.22 (3)	C3—O3—Na^iii	129.06 (7)
O4—Na—O3^iv	172.84 (3)	Na—O3—Na^iii	96.39 (3)
O4^i—Na—O3^iv	83.49 (3)	C3—O3—Na^iv	112.85 (7)
O3—Na—O3^iv	81.62 (3)	Na—O3—Na^iv	98.38 (3)
O1^ii—Na—O3^iv	90.53 (3)	Na^iii—O3—Na^iv	89.64 (3)
O3^iii—Na—O3^iv	89.64 (3)	Na—O4—Na^v	99.94 (4)
O4—Na—Na^i	139.79 (2)	Na—O4—H4A	111.3
O4^i—Na—Na^i	39.85 (2)	Na^v—O4—H4A	106.6
O3—Na—Na^i	88.38 (2)	Na—O4—H4B	115.5
O1^ii—Na—Na^i	90.93 (2)	Na^v—O4—H4B	115.4
O3^iii—Na—Na^i	133.59 (2)	H4A—O4—H4B	107.7
O3^iv—Na—Na^i	43.957 (19)	C2—O1—Na^vi	157.72 (7)
O4—Na—Na^v	40.21 (2)	C2—N1—C1	123.03 (8)
O4^i—Na—Na^v	140.15 (2)	C2—N1—H1	120.6 (11)
O3—Na—Na^v	91.62 (2)	C1—N1—H1	116.2 (11)
O1^ii—Na—Na^v	89.07 (2)	C3—N3—C1	118.92 (8)
O3^iii—Na—Na^v	46.41 (2)	C2—N2—C3	123.95 (8)
O3^iv—Na—Na^v	136.043 (19)	C2—N2—H2	119.6 (12)
Na^i—Na—Na^v	180.0	C3—N2—H2	116.1 (12)
O4—Na—Na^iii	88.81 (3)	O2—C1—N3	122.74 (9)
O4^i—Na—Na^iii	132.26 (3)	O2—C1—N1	117.11 (9)
O3—Na—Na^iii	42.96 (2)	N3—C1—N1	120.13 (8)
O1^ii—Na—Na^iii	129.41 (3)	O1—C2—N1	123.62 (9)
O3^iii—Na—Na^iii	40.65 (2)	O1—C2—N2	122.13 (9)
O3^iv—Na—Na^iii	84.26 (2)	N1—C2—N2	114.25 (8)
Na^i—Na—Na^iii	117.016 (15)	O3—C3—N3	123.91 (9)
Na^v—Na—Na^iii	62.984 (15)	O3—C3—N2	116.45 (8)
O4—Na—Na^iv	134.95 (3)	N3—C3—N2	119.64 (8)
O4—Na—O3—C3	−59.39 (8)	O3—Na—O4—Na^v	−90.05 (4)
O4^i—Na—O3—C3	40.53 (9)	O1^ii—Na—O4—Na^v	82.27 (4)
O1^ii—Na—O3—C3	166.76 (18)	Na^i—Na—O4—Na^v	180.0
O3^iii—Na—O3—C3	−145.41 (10)	Na^iii—Na—O4—Na^v	−47.22 (3)
O3^iv—Na—O3—C3	124.01 (9)	Na^iv—Na—O4—Na^v	−86.78 (5)
Na^i—Na—O3—C3	80.38 (8)	C3—N3—C1—O2	178.86 (10)
Na^v—Na—O3—C3	−99.62 (8)	C3—N3—C1—N1	0.77 (15)
Na^iii—Na—O3—C3	−145.41 (10)	C2—N1—C1—O2	179.83 (10)
Na^iv—Na—O3—C3	124.01 (9)	C2—N1—C1—N3	−1.98 (16)
O4—Na—O3—Na^iii	86.02 (3)	Na^vi—O1—C2—N1	−27.1 (3)
O4^i—Na—O3—Na^iii	−174.05 (4)	Na^vi—O1—C2—N2	152.82 (15)
O1^ii—Na—O3—Na^iii	−47.8 (2)	C1—N1—C2—O1	−179.53 (10)
O3^iii—Na—O3—Na^iii	0.0	C1—N1—C2—N2	0.54 (15)
O3^iv—Na—O3—Na^iii	−90.58 (3)	C3—N2—C2—O1	−177.87 (10)
Na^i—Na—O3—Na^iii	−134.21 (2)	C3—N2—C2—N1	2.06 (15)
Na^v—Na—O3—Na^iii	45.79 (2)	Na—O3—C3—N3	−21.54 (14)
Na^iv—Na—O3—Na^iii	−90.58 (3)	Na^iii—O3—C3—N3	−154.94 (8)
O4—Na—O3—Na^iv	176.60 (3)	Na^iv—O3—C3—N3	95.60 (10)
O4^i—Na—O3—Na^iv	−83.48 (3)	Na—O3—C3—N2	159.42 (7)
O1^ii—Na—O3—Na^iv	42.7 (2)	Na^iii—O3—C3—N2	26.02 (13)
O3^iii—Na—O3—Na^iv	90.58 (3)	Na^iv—O3—C3—N2	−83.44 (10)
O3^iv—Na—O3—Na^iv	0.0	C1—N3—C3—O3	−177.32 (10)
Na^i—Na—O3—Na^iv	−43.64 (2)	C1—N3—C3—N2	1.69 (15)
Na^v—Na—O3—Na^iv	136.36 (2)	C2—N2—C3—O3	175.80 (10)
Na^iii—Na—O3—Na^iv	90.58 (3)	C2—N2—C3—N3	−3.28 (16)
O4^i—Na—O4—Na^v	180.0

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4A···N3^v	0.85	2.10	2.8434 (12)	146
O4—H4B···O2^vii	0.85	1.96	2.7788 (12)	163
N1—H1···O2^viii	0.901 (18)	1.896 (18)	2.7966 (12)	176.6 (15)
N2—H2···O1^ix	0.888 (19)	1.981 (19)	2.8530 (11)	167.1 (17)

Symmetry codes: (v) x−1, y, z; (vii) −x+1, −y+1, −z; (viii) −x+2, −y+2, −z; (ix) −x+1, −y+2, −z+1.