Sodium magnesium tris­(di­hydrogen­phosphite) monohydrate, NaMg(H₂PO₃)₃·H₂O

The structure of NaMg(H₂PO₃)₃·H₂O belongs to the isotypic di­hydrogen­phosphite monohydrate series NaM(H₂PO₃)₃·H₂O (M = Mn, Co and Zn), with alternating NaO₆ [d_av(Na-O) = 2.466 (2) Å] and MgO₆ [d_av(Mg-O) = 2.086 (2) Å] octahedra, crosslinked by H₂PO₃ pseudo-pyramids [d_av(P-OMg) = 1.530 (2) Å and d_av(P-OH) = 1.575 (2) Å].

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](Mg-O) = 0.002 Å
• R factor = 0.027
• wR factor = 0.066
• Data-to-parameter ratio = 10.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_420  Alert C D-H Without Acceptor       P(2)   -   H(2)              ?

PLAT_420  Alert C D-H Without Acceptor       P(1)   -   H(3)              ?

PLAT_420  Alert C D-H Without Acceptor       P(3)   -   H(6)              ?


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check

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Computing details

Data collection: KM4B8 (Galdecki et al., 1996); cell refinement: KM4B8; data reduction: JANA2000 (Petricek & Dusek, 2000); program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: JANA2000; software used to prepare material for publication: JANA2000.

(I)

Crystal data

H8MgNaO10P3	F(000) = 1248
Mr = 308.3	Dx = 2.056 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 45 reflections
a = 14.806 (1) Å	θ = 10–15°
b = 9.078 (2) Å	µ = 0.74 mm^−1
c = 14.811 (2) Å	T = 295 K
V = 1990.8 (5) Å^3	Irregular polyhedron, colorless
Z = 8	0.3 × 0.2 × 0.1 mm

Data collection

Oxford Instruments point detector diffractometer	1760 reflections with I > 3σ(I)
Radiation source: X-ray tube	Rint = 0.058
Graphite monochromator	θmax = 30.0°, θmin = 2.8°
θ/2θ scans	h = −20→20
Absorption correction: gaussian (JANA2000; Petricek & Dusek, 2000)	k = 0→12
Tmin = 0.806, Tmax = 0.930	l = −20→20
10838 measured reflections	3 standard reflections every 100 reflections
2902 independent reflections	intensity decay: 1.3%

Refinement

Refinement on F^2	All H-atom parameters refined
R[F > 3σ(F)] = 0.027	w = 1/[σ^2(I) + 0.0016I^2]
wR(F) = 0.066	(Δ/σ)max = 0.001
S = 1.29	Δρmax = 0.38 e Å^−3
1760 reflections	Δρmin = −0.56 e Å^−3
168 parameters

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

	x	y	z	Uiso*/Ueq
P1	0.88097 (4)	0.73759 (6)	0.27655 (4)	0.01290 (13)
P2	0.73601 (4)	−0.03858 (6)	0.03132 (4)	0.01396 (14)
P3	0.99216 (4)	0.27043 (6)	−0.03020 (4)	0.01409 (14)
Mg1	0.95397 (5)	0.44768 (8)	0.16036 (5)	0.01237 (18)
Na1	0.93245 (7)	0.06142 (11)	0.15732 (7)	0.0264 (3)
O1	0.83022 (11)	0.01936 (19)	0.04050 (11)	0.0219 (5)
O2	0.67081 (11)	0.01163 (17)	0.10360 (11)	0.0206 (5)
O3	0.93078 (10)	0.88124 (17)	0.27105 (11)	0.0171 (4)
O4	0.97033 (11)	0.40461 (19)	−0.08581 (10)	0.0194 (5)
O5	0.80042 (11)	0.74139 (19)	0.20597 (13)	0.0243 (5)
O6	0.97054 (12)	0.27935 (18)	0.06863 (10)	0.0191 (4)
O7	0.88190 (12)	0.2877 (2)	0.23950 (12)	0.0211 (5)
O8	0.93482 (10)	0.59990 (18)	0.26106 (11)	0.0173 (4)
O9	0.70170 (14)	0.0047 (2)	−0.06526 (13)	0.0315 (6)
O10	0.94366 (16)	0.1322 (2)	−0.07248 (12)	0.0339 (6)
H1	0.832 (3)	0.289 (4)	0.235 (2)	0.047 (11)*
H2	0.7366 (19)	−0.177 (3)	0.0279 (17)	0.020 (7)*
H3	0.8411 (17)	0.726 (3)	0.3515 (17)	0.014 (6)*
H4	0.912 (3)	0.093 (5)	−0.039 (3)	0.067 (14)*
H5	0.651 (3)	−0.007 (4)	−0.074 (2)	0.051 (12)*
H6	1.0773 (19)	0.244 (3)	−0.0395 (18)	0.019 (7)*
H7	0.895 (2)	0.300 (4)	0.296 (2)	0.041 (10)*
H8	0.807 (2)	0.660 (4)	0.171 (2)	0.052 (11)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.0114 (2)	0.0125 (2)	0.0148 (2)	−0.00014 (19)	0.0011 (2)	−0.00160 (19)
P2	0.0113 (2)	0.0151 (2)	0.0154 (2)	−0.00106 (18)	0.00093 (19)	−0.0009 (2)
P3	0.0168 (3)	0.0124 (2)	0.0131 (2)	−0.00101 (19)	0.0023 (2)	−0.0008 (2)
Mg1	0.0125 (3)	0.0121 (3)	0.0125 (3)	−0.0001 (3)	−0.0012 (3)	−0.0003 (3)
Na1	0.0296 (5)	0.0227 (5)	0.0267 (5)	−0.0072 (4)	−0.0136 (4)	0.0078 (4)
O1	0.0133 (7)	0.0309 (9)	0.0214 (8)	−0.0052 (7)	0.0002 (6)	0.0017 (7)
O2	0.0162 (7)	0.0228 (8)	0.0228 (8)	−0.0016 (6)	0.0063 (6)	−0.0041 (7)
O3	0.0169 (7)	0.0139 (7)	0.0206 (8)	−0.0016 (6)	−0.0040 (6)	0.0010 (6)
O4	0.0197 (8)	0.0210 (8)	0.0175 (8)	0.0001 (6)	0.0018 (6)	0.0068 (6)
O5	0.0158 (8)	0.0230 (9)	0.0340 (9)	0.0058 (6)	−0.0102 (7)	−0.0110 (8)
O6	0.0303 (9)	0.0149 (7)	0.0121 (6)	−0.0022 (6)	−0.0006 (6)	0.0004 (6)
O7	0.0146 (8)	0.0288 (9)	0.0199 (8)	−0.0040 (7)	−0.0009 (7)	0.0034 (7)
O8	0.0187 (8)	0.0153 (7)	0.0178 (7)	0.0034 (6)	−0.0048 (6)	−0.0036 (6)
O9	0.0207 (9)	0.0536 (13)	0.0202 (9)	−0.0060 (9)	−0.0051 (7)	0.0069 (8)
O10	0.0546 (13)	0.0291 (10)	0.0179 (9)	−0.0240 (9)	0.0122 (9)	−0.0089 (7)

Geometric parameters (Å, º)

P1—O3	1.5004 (16)	Mg1—O6	2.0594 (17)
P1—O5	1.5864 (18)	Mg1—O7	2.1498 (19)
P1—O8	1.5003 (17)	Mg1—O8	2.0529 (17)
P1—H3	1.26 (3)	Mg1—H1	2.56 (4)
P2—O1	1.4970 (17)	Mg1—H7	2.57 (4)
P2—O2	1.5118 (17)	Mg1—H8	2.90 (4)
P2—O9	1.568 (2)	Na1—O1	2.3303 (19)
P2—H2	1.25 (3)	Na1—O3^iv	2.3481 (19)
P3—O4	1.5056 (17)	Na1—O6	2.4408 (19)
P3—O6	1.5005 (16)	Na1—O7	2.503 (2)
P3—O10	1.575 (2)	Na1—O8^ii	2.3335 (18)
P3—H6	1.29 (3)	Na1—O10^v	2.835 (2)
Mg1—O2^i	2.1112 (18)	Na1—H1	2.79 (4)
Mg1—O3^ii	2.0755 (17)	Na1—H4	2.94 (4)
Mg1—O4^iii	2.0673 (18)	Na1—H7	3.04 (3)
O3—P1—O5	108.35 (9)	O7—Mg1—H1	15.1 (9)
O3—P1—O8	117.04 (9)	O7—Mg1—H7	18.6 (8)
O3—P1—H3	110.7 (11)	O7—Mg1—H8	92.7 (7)
O5—P1—O8	108.48 (9)	O8—Mg1—H1	88.2 (8)
O5—P1—H3	103.3 (12)	O8—Mg1—H7	74.7 (8)
O8—P1—H3	108.1 (11)	O8—Mg1—H8	54.0 (7)
O1—P2—O2	115.13 (10)	H1—Mg1—H7	29.5 (12)
O1—P2—O9	107.25 (10)	H1—Mg1—H8	79.8 (12)
O1—P2—H2	110.4 (13)	H7—Mg1—H8	92.9 (11)
O2—P2—O9	111.31 (10)	O1—Na1—O3^iv	114.31 (7)
O2—P2—H2	109.6 (12)	O1—Na1—O6	83.30 (7)
O9—P2—H2	102.5 (12)	O1—Na1—O7	107.54 (7)
O4—P3—O6	116.38 (9)	O1—Na1—O8^ii	162.97 (7)
O4—P3—O10	109.20 (10)	O1—Na1—O10^v	89.40 (7)
O4—P3—H6	107.6 (12)	O1—Na1—H1	94.7 (8)
O6—P3—O10	109.48 (10)	O1—Na1—H4	38.2 (9)
O6—P3—H6	108.8 (12)	O1—Na1—H7	120.1 (7)
O10—P3—H6	104.7 (12)	O3^iv—Na1—O6	162.39 (7)
O2^i—Mg1—O3^ii	173.89 (7)	O3^iv—Na1—O7	102.69 (7)
O2^i—Mg1—O4^iii	94.78 (7)	O3^iv—Na1—O8^ii	75.02 (6)
O2^i—Mg1—O6	92.61 (7)	O3^iv—Na1—O10^v	83.84 (6)
O2^i—Mg1—O7	88.20 (7)	O3^iv—Na1—H1	102.5 (8)
O2^i—Mg1—O8	89.05 (7)	O3^iv—Na1—H4	141.0 (8)
O2^i—Mg1—H1	73.1 (9)	O3^iv—Na1—H7	90.5 (7)
O2^i—Mg1—H7	99.1 (8)	O6—Na1—O7	70.46 (6)
O2^i—Mg1—H8	35.4 (7)	O6—Na1—O8^ii	87.87 (6)
O3^ii—Mg1—O4^iii	90.23 (7)	O6—Na1—O10^v	96.58 (7)
O3^ii—Mg1—O6	90.53 (7)	O6—Na1—H1	75.1 (8)
O3^ii—Mg1—O7	86.84 (7)	O6—Na1—H4	54.0 (8)
O3^ii—Mg1—O8	87.33 (7)	O6—Na1—H7	80.1 (7)
O3^ii—Mg1—H1	101.8 (9)	O7—Na1—O8^ii	82.93 (7)
O3^ii—Mg1—H7	75.2 (8)	O7—Na1—O10^v	156.69 (8)
O3^ii—Mg1—H8	141.4 (7)	O7—Na1—H1	14.8 (9)
O4^iii—Mg1—O6	93.69 (7)	O7—Na1—H4	111.7 (8)
O4^iii—Mg1—O7	176.89 (8)	O7—Na1—H7	14.3 (7)
O4^iii—Mg1—O8	91.51 (7)	O8^ii—Na1—O10^v	77.14 (6)
O4^iii—Mg1—H1	167.9 (9)	O8^ii—Na1—H1	97.1 (8)
O4^iii—Mg1—H7	160.1 (8)	O8^ii—Na1—H4	125.8 (9)
O4^iii—Mg1—H8	90.2 (7)	O8^ii—Na1—H7	72.3 (7)
O6—Mg1—O7	85.27 (7)	O10^v—Na1—H1	170.2 (9)
O6—Mg1—O8	174.39 (7)	O10^v—Na1—H4	71.9 (9)
O6—Mg1—H1	87.2 (8)	O10^v—Na1—H7	149.3 (7)
O6—Mg1—H7	99.8 (8)	H1—Na1—H4	106.2 (11)
O6—Mg1—H8	128.0 (7)	H1—Na1—H7	25.4 (11)
O7—Mg1—O8	89.43 (7)	H4—Na1—H7	125.5 (11)

Symmetry codes: (i) −x+3/2, y+1/2, z; (ii) −x+2, y−1/2, −z+1/2; (iii) −x+2, −y+1, −z; (iv) x, y−1, z; (v) −x+2, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7···O10^vi	0.87 (3)	2.17 (3)	3.020 (3)	168 (3)
O10—H4···O1	0.77 (4)	1.82 (4)	2.583 (3)	174 (5)
O7—H1···O5^vii	0.74 (4)	2.05 (4)	2.777 (2)	165 (4)
O9—H5···O4^vii	0.77 (4)	1.98 (4)	2.721 (3)	163 (4)
O5—H8···O2^i	0.91 (3)	1.71 (3)	2.614 (2)	175 (3)

Symmetry codes: (i) −x+3/2, y+1/2, z; (vi) x, −y+1/2, z+1/2; (vii) −x+3/2, y−1/2, z.