catena-Poly[[gallium(III)-bis-[μ-D/l-tartrato(2-)]-gallium(III)-di-μ-hydroxido] dihydrate].

In the title compound, {[Ga(2)(C(4)H(4)O(6))(2)(OH)(2)]·2H(2)O}(n), the Ga(III) atom is located on a twofold rotation axis and is six-coordinated by two O atoms from bridging hydroxide groups and four O atoms from two symmetry-related tartrate units in a slightly distorted octa-hedral environment. Each tartrate unit binds to two Ga(III) atoms as a bis-chelating bridging ligand by two pairs of hydroxide groups and an O atom of a carboxyl-ate group. The Ga(III) atoms are linked by two bridging hydroxide groups located on mirror planes. In this way a chain along the c axis is formed. Free water mol-ecules on mirror planes are located between the chains and hold them together through hydrogen-bonding inter-actions, with O⋯O distances in the range 2.509 (3)-3.179 (5) Å.

Related literature

For the potential applications of coordination polymers in drug delivery, shape-selective sorption/separation and catalysis, see: Chen & Tong (2007 ▶); Zeng et al. (2009 ▶). For a description of their one-dimensional to three-dimensional architectures, see: Du & Bu (2009 ▶); Qiu & Zhu (2009 ▶). For our recent research on the synthesis of coordination polymers, see: Pan, Cheng & Bu (2010 ▶, 2011 ▶); Pan, Cheng & Hu (2010 ▶); Pan, Li et al. (2010 ▶); Pan, Ma et al. (2012 ▶); Wu et al. (2011 ▶).

Experimental

Crystal data

[Ga2(C4H4O6)2(OH)2]·2H2O

M = 505.64

Orthorhombic,

a = 8.6830 (17) Å

b = 10.797 (2) Å

c = 16.158 (3) Å

V = 1514.8 (5) Å3

Z = 4

Mo Kα radiation

μ = 3.65 mm−1

T = 293 K

0.30 × 0.20 × 0.15 mm

Data collection

Rigaku R-AXIS RAPID-S diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2002 ▶) T min = 0.421, T max = 0.578

7524 measured reflections

897 independent reflections

756 reflections with I > 2σ(I)

R int = 0.045

Refinement

R[F 2 > 2σ(F 2)] = 0.031

wR(F 2) = 0.074

S = 1.14

897 reflections

63 parameters

H-atom parameters constrained

Δρmax = 0.48 e Å−3

Δρmin = −0.41 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ▶); 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: SHELXTL.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812028188/vn2042sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812028188/vn2042Isup2.hkl

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

[Ga2(C4H4O6)2(OH)2]·2H2O	F(000) = 1008
Mr = 505.64	Dx = 2.217 Mg m−3
Orthorhombic, Ibam	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I22c	Cell parameters from 7524 reflections
a = 8.6830 (17) Å	θ = 3.0–27.4°
b = 10.797 (2) Å	µ = 3.65 mm−1
c = 16.158 (3) Å	T = 293 K
V = 1514.8 (5) Å3	Prism, colorless
Z = 4	0.3 × 0.2 × 0.15 mm

Rigaku R-AXIS RAPID-S diffractometer	897 independent reflections
Radiation source: fine-focus sealed tube	756 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.045
ω scans	θmax = 27.4°, θmin = 3.0°
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2002)	h = −11→11
Tmin = 0.421, Tmax = 0.578	k = −13→14
7524 measured reflections	l = −20→20

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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.074	H-atom parameters constrained
S = 1.14	w = 1/[σ2(Fo2) + (0.0342P)2 + 2.6518P] where P = (Fo2 + 2Fc2)/3
897 reflections	(Δ/σ)max = 0.001
63 parameters	Δρmax = 0.48 e Å−3
0 restraints	Δρmin = −0.41 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
Ga1	0.5000	0.5000	0.59085 (2)	0.01685 (16)
O1	0.3677 (2)	0.42047 (17)	0.67803 (11)	0.0176 (4)
H2	0.3488	0.3398	0.6730	0.021*
O2	0.3489 (2)	0.63361 (18)	0.60822 (12)	0.0217 (4)
O3	0.1354 (2)	0.68818 (19)	0.67612 (14)	0.0290 (5)
O4	0.5962 (3)	0.5850 (3)	0.5000	0.0205 (6)
H4	0.6917	0.6148	0.5000	0.025*
C1	0.2355 (3)	0.4887 (2)	0.70276 (16)	0.0155 (5)
H1	0.1423	0.4434	0.6870	0.019*
C2	0.2388 (3)	0.6141 (3)	0.65840 (16)	0.0180 (6)
O1W	0.4116 (5)	0.8743 (5)	0.5000	0.0808 (15)
H1W	0.4511	0.8331	0.5428	0.097*

	U11	U22	U33	U12	U13	U23
Ga1	0.0208 (2)	0.0157 (2)	0.0140 (2)	−0.00133 (18)	0.000	0.000
O1	0.0212 (10)	0.0105 (9)	0.0212 (9)	0.0016 (8)	0.0037 (8)	0.0014 (8)
O2	0.0252 (11)	0.0174 (10)	0.0227 (10)	0.0019 (9)	0.0042 (9)	0.0071 (8)
O3	0.0280 (11)	0.0176 (10)	0.0414 (13)	0.0065 (9)	0.0058 (11)	0.0068 (9)
O4	0.0218 (15)	0.0234 (14)	0.0164 (13)	−0.0093 (12)	0.000	0.000
C1	0.0146 (12)	0.0139 (12)	0.0180 (13)	−0.0004 (11)	−0.0003 (11)	0.0009 (11)
C2	0.0211 (14)	0.0148 (13)	0.0180 (13)	0.0005 (11)	−0.0037 (12)	−0.0003 (10)
O1W	0.048 (3)	0.105 (4)	0.089 (4)	0.008 (3)	0.000	0.000

Ga1—O1	2.0102 (19)	O2—C2	1.271 (3)
Ga1—O2	1.970 (2)	O3—C2	1.236 (3)
Ga1—O4i	1.9219 (18)	O4—Ga1i	1.9219 (17)
Ga1—O4	1.9219 (18)	O4—H4	0.8900
Ga1—O2ii	1.970 (2)	C1—C2	1.532 (4)
Ga1—O1ii	2.0102 (19)	C1—C1iii	1.546 (5)
Ga1—Ga1i	2.9358 (10)	C1—H1	0.9800
O1—C1	1.421 (3)	O1W—H1W	0.8900
O1—H2	0.8900
O4i—Ga1—O4	80.41 (12)	O1ii—Ga1—Ga1i	134.49 (6)
O4i—Ga1—O2ii	92.78 (10)	O1—Ga1—Ga1i	134.49 (6)
O4—Ga1—O2ii	99.74 (10)	C1—O1—Ga1	115.90 (15)
O4i—Ga1—O2	99.74 (10)	C1—O1—H2	112.6
O4—Ga1—O2	92.78 (10)	Ga1—O1—H2	117.4
O2ii—Ga1—O2	163.61 (11)	C2—O2—Ga1	118.06 (17)
O4i—Ga1—O1ii	170.89 (9)	Ga1i—O4—Ga1	99.59 (12)
O4—Ga1—O1ii	94.76 (8)	Ga1i—O4—H4	125.3
O2ii—Ga1—O1ii	80.36 (7)	Ga1—O4—H4	125.3
O2—Ga1—O1ii	88.15 (8)	O1—C1—C2	108.2 (2)
O4i—Ga1—O1	94.76 (8)	O1—C1—C1iii	111.05 (17)
O4—Ga1—O1	170.89 (9)	C2—C1—C1iii	108.8 (3)
O2ii—Ga1—O1	88.15 (8)	O1—C1—H1	109.6
O2—Ga1—O1	80.36 (7)	C2—C1—H1	109.6
O1ii—Ga1—O1	91.02 (11)	C1iii—C1—H1	109.6
O4i—Ga1—Ga1i	40.20 (6)	O3—C2—O2	125.9 (3)
O4—Ga1—Ga1i	40.20 (6)	O3—C2—C1	116.7 (2)
O2ii—Ga1—Ga1i	98.19 (6)	O2—C2—C1	117.3 (2)
O2—Ga1—Ga1i	98.19 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H2···O3iv	0.89	1.64	2.509 (3)	163
O4—H4···O1Wv	0.89	1.91	2.774 (5)	162
O1W—H1W···O2	0.89	2.56	3.179 (5)	127

Table 1

Selected bond lengths (Å)

Ga1—O1	2.0102 (19)
Ga1—O2	1.970 (2)
Ga1—O4	1.9219 (18)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H2⋯O3i	0.89	1.64	2.509 (3)	163
O4—H4⋯O1W ii	0.89	1.91	2.774 (5)	162
O1W—H1W⋯O2	0.89	2.56	3.179 (5)	127

Symmetry codes: (i) ; (ii) .