Dipotassium cobalt(II) bis­(hydrogenphosphite) dihydrate, K₂Co(HPO₃)₂·2H₂O

K₂Co(HPO₃)₂·2H₂O is a new phosphite within the K-T-H₃PO₃ system (T = divalent transition metal cation). Its structure can be described as a three-dimensional network made up of KO₆ and HPO₃ polyhedra, which share corners and edges. In the cavities of this framework, Co²⁺ ions are located in an almost regular octahedral oxy­gen coordination. An IR study has confirmed the presence of HPO₃ hydrogenphosphite groups.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](P-O) = 0.002 Å
• R factor = 0.022
• wR factor = 0.069
• Data-to-parameter ratio = 13.0

checkCIF/PLATON results

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Computing details

Data collection: KM4B8 (Galdecki et al., 1996); cell refinement: KM4B8 (Galdecki et al., 1996); data reduction: Jana2000 (Petricek & Dusek, 2000); program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: Jana2000 (Petricek & Dusek, 2000); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: Jana2000 (Petricek & Dusek, 2000).

(I)

Crystal data

K2Co(HPO3)2(H2O)2	F(000) = 330
Mr = 333.1	Dx = 2.518 Mg m^−3
Monoclinic, C2/m	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2y	Cell parameters from 40 reflections
a = 12.538 (6) Å	θ = 10–15°
b = 5.319 (2) Å	µ = 3.28 mm^−1
c = 7.327 (4) Å	T = 295 K
β = 116.02 (5)°	Prism, light pink
V = 439.1 (4) Å^3	0.30 × 0.10 × 0.10 mm
Z = 2

Data collection

Oxford Diffraction point detector diffractometer	474 reflections with I > 3σ(I)
Radiation source: X-ray tube	Rint = 0.019
Graphite monochromator	θmax = 28.0°, θmin = 3.1°
θ/2θ scans	h = 0→16
Absorption correction: gaussian (JANA2000; Petricek and Dusek, 2000)	k = −7→7
Tmin = 0.651, Tmax = 0.708	l = −9→8
1048 measured reflections	3 standard reflections every 100 reflections
583 independent reflections	intensity decay: 0.3%

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.022	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
wR(F^2) = 0.070	(Δ/σ)max = 0.007
S = 1.22	Δρmax = 0.23 e Å^−3
583 reflections	Δρmin = −0.30 e Å^−3
45 parameters

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

	x	y	z	Uiso*/Ueq
Co1	0.5	0	0.5	0.0148 (2)
P1	0.35035 (7)	0.5	0.25574 (13)	0.0153 (3)
K1	0.33740 (7)	0.5	0.71451 (12)	0.0231 (3)
O1	0.4207 (2)	0.5	0.1329 (4)	0.0255 (10)
O2	0.5159 (3)	0	0.2161 (4)	0.0276 (10)
O3	0.36625 (14)	0.2659 (3)	0.3831 (3)	0.0214 (6)
H1	0.238 (3)	0.5	0.110 (6)	0.014 (9)*
H2	0.481 (5)	−0.136 (7)	0.160 (9)	0.03 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0155 (3)	0.0124 (3)	0.0170 (3)	0	0.0076 (3)	0
P1	0.0132 (4)	0.0145 (4)	0.0162 (4)	0	0.0045 (3)	0
K1	0.0192 (4)	0.0290 (4)	0.0213 (4)	0	0.0090 (3)	0
O1	0.0265 (13)	0.0327 (14)	0.0201 (13)	0	0.0128 (11)	0
O2	0.0283 (13)	0.0338 (15)	0.0219 (14)	0	0.0120 (12)	0
O3	0.0217 (8)	0.0141 (8)	0.0294 (9)	0.0024 (6)	0.0120 (7)	0.0043 (8)

Geometric parameters (Å, º)

Co1—O2	2.175 (4)	P1—O3^iv	1.5158 (19)
Co1—O2^i	2.175 (4)	P1—H1	1.34 (3)
Co1—O3	2.0702 (16)	K1—O1^v	2.771 (3)
Co1—O3^i	2.0702 (16)	K1—O1^vi	2.734 (3)
Co1—O3^ii	2.0702 (16)	K1—O3	2.889 (2)
Co1—O3^iii	2.0702 (16)	K1—O3^vii	2.7257 (18)
Co1—H2	2.50 (7)	K1—O3^viii	2.7257 (18)
Co1—H2^i	2.50 (7)	K1—O3^iv	2.889 (2)
Co1—H2^ii	2.50 (7)	K1—H2^i	2.82 (5)
Co1—H2^iii	2.50 (7)	K1—H2^ix	2.82 (5)
P1—O1	1.512 (4)	O2—H2	0.85 (4)
P1—O3	1.5158 (19)	O2—H2^iii	0.85 (4)
O2—Co1—O2^i	180	H2^ii—Co1—H2	146.5 (13)
O2—Co1—O3	90.10 (9)	H2^ii—Co1—H2^i	33.5 (13)
O2—Co1—O3^i	89.90 (9)	H2^ii—Co1—H2^iii	180
O2—Co1—O3^ii	89.90 (9)	H2^iii—Co1—H2	33.5 (13)
O2—Co1—O3^iii	90.10 (9)	H2^iii—Co1—H2^i	146.5 (13)
O2—Co1—H2	19.3 (12)	H2^iii—Co1—H2^ii	180
O2—Co1—H2^i	160.7 (12)	O1—P1—O3	114.40 (10)
O2—Co1—H2^ii	160.7 (12)	O1—P1—O3^iv	114.40 (10)
O2—Co1—H2^iii	19.3 (12)	O1—P1—H1	102 (2)
O2^i—Co1—O2	180	O3—P1—O3^iv	110.46 (12)
O2^i—Co1—O3	89.90 (9)	O3—P1—H1	107.3 (11)
O2^i—Co1—O3^i	90.10 (9)	O3^iv—P1—O3	110.46 (12)
O2^i—Co1—O3^ii	90.10 (9)	O3^iv—P1—H1	107.3 (11)
O2^i—Co1—O3^iii	89.90 (9)	O1^v—K1—O1^vi	74.66 (9)
O2^i—Co1—H2	160.7 (12)	O1^v—K1—O3	143.54 (5)
O2^i—Co1—H2^i	19.3 (12)	O1^v—K1—O3^vii	98.36 (7)
O2^i—Co1—H2^ii	19.3 (12)	O1^v—K1—O3^viii	98.36 (7)
O2^i—Co1—H2^iii	160.7 (12)	O1^v—K1—O3^iv	143.54 (5)
O3—Co1—O3^i	180	O1^v—K1—H2^i	77.3 (13)
O3—Co1—O3^ii	93.82 (6)	O1^v—K1—H2^ix	77.3 (13)
O3—Co1—O3^iii	86.18 (6)	O1^vi—K1—O1^v	74.66 (9)
O3—Co1—H2	94.6 (11)	O1^vi—K1—O3	79.53 (7)
O3—Co1—H2^i	85.4 (11)	O1^vi—K1—O3^vii	148.30 (4)
O3—Co1—H2^ii	108.3 (13)	O1^vi—K1—O3^viii	148.30 (4)
O3—Co1—H2^iii	71.7 (13)	O1^vi—K1—O3^iv	79.53 (7)
O3^i—Co1—O3	180	O1^vi—K1—H2^i	43.5 (10)
O3^i—Co1—O3^ii	86.18 (6)	O1^vi—K1—H2^ix	43.5 (10)
O3^i—Co1—O3^iii	93.82 (6)	O3—K1—O3^vii	90.24 (6)
O3^i—Co1—H2	85.4 (11)	O3—K1—O3^viii	116.83 (6)
O3^i—Co1—H2^i	94.6 (11)	O3—K1—O3^iv	51.06 (5)
O3^i—Co1—H2^ii	71.7 (13)	O3—K1—H2^i	66.2 (13)
O3^i—Co1—H2^iii	108.3 (13)	O3—K1—H2^ix	100.9 (15)
O3^ii—Co1—O3	93.82 (6)	O3^vii—K1—O3	90.24 (6)
O3^ii—Co1—O3^i	86.18 (6)	O3^vii—K1—O3^viii	62.52 (5)
O3^ii—Co1—O3^iii	180	O3^vii—K1—O3^iv	116.83 (6)
O3^ii—Co1—H2	108.3 (13)	O3^vii—K1—H2^i	105.0 (10)
O3^ii—Co1—H2^i	71.7 (13)	O3^vii—K1—H2^ix	166.3 (13)
O3^ii—Co1—H2^ii	94.6 (11)	O3^viii—K1—O3	116.83 (6)
O3^ii—Co1—H2^iii	85.4 (11)	O3^viii—K1—O3^vii	62.52 (5)
O3^iii—Co1—O3	86.18 (6)	O3^viii—K1—O3^iv	90.24 (6)
O3^iii—Co1—O3^i	93.82 (6)	O3^viii—K1—H2^i	166.3 (13)
O3^iii—Co1—O3^ii	180	O3^viii—K1—H2^ix	105.0 (10)
O3^iii—Co1—H2	71.7 (13)	O3^iv—K1—O3	51.06 (5)
O3^iii—Co1—H2^i	108.3 (13)	O3^iv—K1—O3^vii	116.83 (6)
O3^iii—Co1—H2^ii	85.4 (11)	O3^iv—K1—O3^viii	90.24 (6)
O3^iii—Co1—H2^iii	94.6 (11)	O3^iv—K1—H2^i	100.9 (15)
H2—Co1—H2^i	180	O3^iv—K1—H2^ix	66.2 (13)
H2—Co1—H2^ii	146.5 (13)	H2^i—K1—H2^ix	86.9 (14)
H2—Co1—H2^iii	33.5 (13)	H2^ix—K1—H2^i	86.9 (14)
H2^i—Co1—H2	180	H2—O2—H2^iii	116 (4)
H2^i—Co1—H2^ii	33.5 (13)	H2^iii—O2—H2	116 (4)
H2^i—Co1—H2^iii	146.5 (13)

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