Diaqua-bis-(l-lactato)magnesium.

In the title compound, [Mg(C(3)H(4)O(3))(2)(H(2)O)(2)], the Mg(2+) cation is six-coordinated by four O atoms from two lactate anions and two aqua ligands, completing an MgO(6) distorted octa-hedral geometry. The complex mol-ecules are bridged by O-H⋯O hydrogen-bonding inter-actions into helical chains parallel to the a axis, which are linked by further O-H⋯O inter-actions, forming a three-dimensional supra-molecular architecture.

Related literature

For related compounds, see: Carballo et al. (2007 ▶); Chen et al. (2000 ▶); Qiu et al. (2010 ▶); Zeng et al. (2010 ▶).

Experimental

Crystal data

[Mg(C3H4O3)2(H2O)2]

M = 238.48

Orthorhombic,

a = 6.0525 (12) Å

b = 11.919 (2) Å

c = 14.526 (3) Å

V = 1047.9 (4) Å3

Z = 4

Mo Kα radiation

μ = 0.19 mm−1

T = 293 K

0.28 × 0.20 × 0.16 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.955, T max = 0.970

10148 measured reflections

1401 independent reflections

1208 reflections with I > 2σ(I)

R int = 0.033

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.074

S = 1.14

1401 reflections

154 parameters

8 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.25 e Å−3

Δρmin = −0.27 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812028723/aa2062sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812028723/aa2062Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Mg(C3H4O3)2(H2O)2]	F(000) = 504
Mr = 238.48	Dx = 1.512 Mg m−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 8276 reflections
a = 6.0525 (12) Å	θ = 3.3–27.4°
b = 11.919 (2) Å	µ = 0.19 mm−1
c = 14.526 (3) Å	T = 293 K
V = 1047.9 (4) Å3	Block, colourless
Z = 4	0.28 × 0.20 × 0.16 mm

Rigaku R-AXIS RAPID diffractometer	1401 independent reflections
Radiation source: fine-focus sealed tube	1208 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
Detector resolution: 0 pixels mm-1	θmax = 27.4°, θmin = 3.3°
ω scans	h = −7→7
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −15→15
Tmin = 0.955, Tmax = 0.970	l = −18→18
10148 measured reflections

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.074	H atoms treated by a mixture of independent and constrained refinement
S = 1.14	w = 1/[σ2(Fo2) + (0.0268P)2 + 0.4768P] where P = (Fo2 + 2Fc2)/3
1401 reflections	(Δ/σ)max < 0.001
154 parameters	Δρmax = 0.25 e Å−3
8 restraints	Δρmin = −0.27 e Å−3

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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Mg	0.21037 (13)	0.35509 (7)	0.85604 (5)	0.02010 (19)
O1	0.5170 (3)	0.33271 (14)	0.79415 (13)	0.0267 (4)
O2	0.7174 (3)	0.21637 (14)	0.70818 (13)	0.0317 (4)
C1	0.5540 (4)	0.2377 (2)	0.75825 (17)	0.0236 (5)
C2	0.3907 (4)	0.1430 (2)	0.77760 (17)	0.0252 (5)
H2A	0.4712	0.0786	0.8028	0.030*
O3	0.2403 (3)	0.18383 (14)	0.84555 (13)	0.0295 (4)
H3D	0.146 (4)	0.1355 (19)	0.860 (2)	0.035*
C3	0.2705 (5)	0.1069 (2)	0.6913 (2)	0.0358 (7)
H3A	0.1694	0.0474	0.7059	0.054*
H3B	0.3756	0.0809	0.6466	0.054*
H3C	0.1901	0.1695	0.6665	0.054*
O4	0.3478 (3)	0.36013 (14)	0.98528 (11)	0.0269 (4)
O5	0.4302 (4)	0.46441 (16)	1.10705 (14)	0.0414 (6)
C4	0.3553 (4)	0.4525 (2)	1.02739 (18)	0.0244 (5)
C5	0.2663 (5)	0.5563 (2)	0.97857 (17)	0.0274 (6)
H5A	0.3796	0.6150	0.9800	0.033*
O6	0.2256 (3)	0.52574 (13)	0.88475 (12)	0.0253 (4)
H6D	0.236 (5)	0.5821 (15)	0.8526 (16)	0.030*
C6	0.0595 (6)	0.6001 (3)	1.0249 (2)	0.0517 (9)
H6A	0.0080	0.6655	0.9929	0.078*
H6B	0.0922	0.6192	1.0876	0.078*
H6C	−0.0528	0.5432	1.0235	0.078*
O7	0.0543 (3)	0.37074 (16)	0.73217 (12)	0.0292 (4)
H7A	−0.052 (3)	0.3289 (19)	0.7204 (19)	0.035*
H7B	0.062 (5)	0.4195 (17)	0.6915 (15)	0.035*
O8	−0.0981 (3)	0.33681 (17)	0.91682 (12)	0.0295 (4)
H8A	−0.210 (3)	0.346 (2)	0.8848 (17)	0.035*
H8B	−0.124 (5)	0.2826 (17)	0.9512 (16)	0.035*

	U11	U22	U33	U12	U13	U23
Mg	0.0207 (4)	0.0195 (4)	0.0200 (4)	−0.0006 (4)	−0.0010 (3)	0.0003 (3)
O1	0.0226 (8)	0.0243 (9)	0.0332 (9)	−0.0025 (8)	0.0032 (8)	−0.0066 (8)
O2	0.0251 (9)	0.0316 (9)	0.0384 (10)	−0.0039 (9)	0.0074 (9)	−0.0109 (8)
C1	0.0212 (12)	0.0265 (12)	0.0233 (12)	0.0003 (11)	−0.0038 (10)	−0.0031 (10)
C2	0.0240 (12)	0.0205 (11)	0.0309 (13)	0.0014 (11)	0.0016 (10)	−0.0019 (11)
O3	0.0334 (10)	0.0215 (8)	0.0335 (10)	−0.0048 (8)	0.0100 (9)	−0.0012 (7)
C3	0.0281 (14)	0.0378 (14)	0.0414 (16)	−0.0077 (13)	0.0019 (13)	−0.0149 (13)
O4	0.0388 (10)	0.0197 (8)	0.0222 (8)	0.0045 (9)	−0.0099 (8)	−0.0029 (7)
O5	0.0630 (14)	0.0323 (10)	0.0288 (10)	0.0164 (11)	−0.0218 (11)	−0.0107 (9)
C4	0.0255 (12)	0.0252 (12)	0.0225 (12)	0.0035 (11)	−0.0037 (10)	−0.0014 (10)
C5	0.0384 (14)	0.0197 (11)	0.0242 (12)	−0.0004 (12)	−0.0060 (12)	−0.0035 (9)
O6	0.0352 (10)	0.0178 (8)	0.0231 (9)	−0.0014 (9)	−0.0034 (8)	0.0035 (7)
C6	0.063 (2)	0.057 (2)	0.0353 (16)	0.0379 (19)	−0.0036 (17)	−0.0096 (15)
O7	0.0322 (10)	0.0312 (10)	0.0240 (9)	−0.0088 (9)	−0.0071 (8)	0.0086 (8)
O8	0.0257 (9)	0.0354 (10)	0.0275 (10)	−0.0033 (9)	0.0014 (8)	0.0076 (8)

Mg—O7	2.0407 (19)	C3—H3C	0.9600
Mg—O4	2.0544 (18)	O4—C4	1.261 (3)
Mg—O3	2.0549 (19)	O5—C4	1.251 (3)
Mg—O8	2.077 (2)	C4—C5	1.524 (3)
Mg—O6	2.0784 (18)	C5—O6	1.432 (3)
Mg—O1	2.079 (2)	C5—C6	1.514 (4)
O1—C1	1.267 (3)	C5—H5A	0.9800
O2—C1	1.254 (3)	O6—H6D	0.821 (10)
C1—C2	1.526 (4)	C6—H6A	0.9600
C2—O3	1.428 (3)	C6—H6B	0.9600
C2—C3	1.512 (4)	C6—H6C	0.9600
C2—H2A	0.9800	O7—H7A	0.832 (10)
O3—H3D	0.836 (10)	O7—H7B	0.830 (10)
C3—H3A	0.9600	O8—H8A	0.828 (10)
C3—H3B	0.9600	O8—H8B	0.832 (10)
O7—Mg—O4	172.11 (8)	H3A—C3—H3B	109.5
O7—Mg—O3	93.80 (8)	C2—C3—H3C	109.5
O4—Mg—O3	93.50 (8)	H3A—C3—H3C	109.5
O7—Mg—O8	88.18 (8)	H3B—C3—H3C	109.5
O4—Mg—O8	88.77 (8)	C4—O4—Mg	118.91 (16)
O3—Mg—O8	90.37 (8)	O5—C4—O4	124.1 (2)
O7—Mg—O6	96.20 (8)	O5—C4—C5	117.8 (2)
O4—Mg—O6	76.70 (7)	O4—C4—C5	118.1 (2)
O3—Mg—O6	169.46 (9)	O6—C5—C6	111.6 (2)
O8—Mg—O6	93.28 (9)	O6—C5—C4	107.29 (19)
O7—Mg—O1	92.51 (8)	C6—C5—C4	111.4 (2)
O4—Mg—O1	92.14 (8)	O6—C5—H5A	108.8
O3—Mg—O1	76.23 (7)	C6—C5—H5A	108.8
O8—Mg—O1	166.60 (8)	C4—C5—H5A	108.8
O6—Mg—O1	99.95 (8)	C5—O6—Mg	116.59 (13)
C1—O1—Mg	116.77 (16)	C5—O6—H6D	109 (2)
O2—C1—O1	124.0 (2)	Mg—O6—H6D	134 (2)
O2—C1—C2	117.9 (2)	C5—C6—H6A	109.5
O1—C1—C2	118.1 (2)	C5—C6—H6B	109.5
O3—C2—C3	111.3 (2)	H6A—C6—H6B	109.5
O3—C2—C1	106.8 (2)	C5—C6—H6C	109.5
C3—C2—C1	111.7 (2)	H6A—C6—H6C	109.5
O3—C2—H2A	109.0	H6B—C6—H6C	109.5
C3—C2—H2A	109.0	Mg—O7—H7A	119.0 (19)
C1—C2—H2A	109.0	Mg—O7—H7B	131.6 (19)
C2—O3—Mg	116.46 (15)	H7A—O7—H7B	109 (2)
C2—O3—H3D	112 (2)	Mg—O8—H8A	118.8 (19)
Mg—O3—H3D	127 (2)	Mg—O8—H8B	121 (2)
C2—C3—H3A	109.5	H8A—O8—H8B	106 (2)
C2—C3—H3B	109.5

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3D···O5i	0.84	1.83	2.668 (2)	178
O6—H6D···O2ii	0.82	1.85	2.666 (2)	174
O7—H7A···O2iii	0.83	1.94	2.768 (2)	171
O7—H7B···O5iv	0.83	1.85	2.678 (2)	177
O8—H8A···O1iii	0.83	2.12	2.933 (2)	167
O8—H8B···O4i	0.83	1.94	2.765 (2)	168

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3D⋯O5i	0.84	1.83	2.668 (2)	178
O6—H6D⋯O2ii	0.82	1.85	2.666 (2)	174
O7—H7A⋯O2iii	0.83	1.94	2.768 (2)	171
O7—H7B⋯O5iv	0.83	1.85	2.678 (2)	177
O8—H8A⋯O1iii	0.83	2.12	2.933 (2)	167
O8—H8B⋯O4i	0.83	1.94	2.765 (2)	168

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .