catena-Poly[[diaqua-magnesium(II)]-bis-(μ-5-ammonio-isophthalato-κO:O)].

In the title compound, [Mg(C(8)H(6)NO(4))(2)(H(2)O)(2)](n), the Mg(II) ion lies on a twofold roatation axis and is coordinated in a slightly distorted octa-hedral environment. Pairs of bridging ammonium-isophthalate ligands connect symmetry-related Mg(II) ions, forming chains along [010]. In the crystal, inter-molecular O-H⋯O and N-H⋯O hydrogen bonds link these chains into a three-dimensional network. The centroids of pairs of symmetry-related benzene rings within a chain are separated by 3.5707 (12) Å.

Related literature

For general background to metal coordination polymers, see: Kitagawa et al. (2004 ▶). For related structures, see: Zeng et al. (2007 ▶); Kongshaug & Fjellvåg (2006 ▶).

Experimental

Crystal data

[Mg(C8H6NO4)2(H2O)2]

M = 420.62

Monoclinic,

a = 6.9987 (2) Å

b = 9.9434 (3) Å

c = 11.3809 (3) Å

β = 94.730 (2)°

V = 789.31 (4) Å3

Z = 2

Mo Kα radiation

μ = 0.18 mm−1

T = 295 K

0.10 × 0.08 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2008 ▶) T min = 0.982, T max = 0.986

6693 measured reflections

1963 independent reflections

1228 reflections with I > 2σ(I)

R int = 0.047

Refinement

R[F 2 > 2σ(F 2)] = 0.049

wR(F 2) = 0.136

S = 1.00

1963 reflections

132 parameters

2 restraints

H-atom parameters constrained

Δρmax = 0.36 e Å−3

Δρmin = −0.29 e Å−3

Data collection: APEX2 (Bruker, 2010 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2010 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810040250/lh5144sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810040250/lh5144Isup2.hkl

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

[Mg(C8H6NO4)2(H2O)2]	F(000) = 436
Mr = 420.62	Dx = 1.770 Mg m−3
Monoclinic, P2/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yac	Cell parameters from 1773 reflections
a = 6.9987 (2) Å	θ = 2.7–28.1°
b = 9.9434 (3) Å	µ = 0.18 mm−1
c = 11.3809 (3) Å	T = 295 K
β = 94.730 (2)°	Columnar, colourless
V = 789.31 (4) Å3	0.10 × 0.08 × 0.08 mm
Z = 2

Bruker APEXII CCD diffractometer	1963 independent reflections
Radiation source: fine-focus sealed tube	1228 reflections with I > 2σ(I)
graphite	Rint = 0.047
Detector resolution: 8.3333 pixels mm-1	θmax = 28.3°, θmin = 2.1°
φ and ω scans	h = −9→9
Absorption correction: multi-scan (SADABS; Bruker, 2008)	k = −13→12
Tmin = 0.982, Tmax = 0.986	l = −15→15
6693 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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.136	H-atom parameters constrained
S = 1.00	w = 1/[σ2(Fo2) + (0.0686P)2] where P = (Fo2 + 2Fc2)/3
1963 reflections	(Δ/σ)max < 0.001
132 parameters	Δρmax = 0.36 e Å−3
2 restraints	Δρmin = −0.28 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
Mg1	0.2500	0.72884 (11)	0.7500	0.0186 (3)
O1	−0.0895 (3)	0.97847 (17)	0.64235 (14)	0.0356 (5)
O2	0.0658 (2)	0.87721 (15)	0.79595 (13)	0.0242 (4)
O3	−0.1076 (3)	1.47494 (16)	0.61801 (14)	0.0294 (5)
O4	0.0357 (2)	1.59288 (15)	0.76552 (13)	0.0240 (4)
C1	−0.0008 (4)	0.9804 (2)	0.74109 (19)	0.0192 (5)
C2	0.0340 (3)	1.1145 (2)	0.80116 (18)	0.0165 (5)
C3	0.1175 (3)	1.1241 (2)	0.91552 (18)	0.0175 (5)
H3A	0.1514	1.0469	0.9585	0.021*
C4	0.1497 (3)	1.2498 (2)	0.96473 (18)	0.0164 (5)
C5	0.1056 (3)	1.3660 (2)	0.90294 (18)	0.0173 (5)
H5A	0.1308	1.4495	0.9376	0.021*
C6	0.0226 (3)	1.3570 (2)	0.78786 (18)	0.0169 (5)
C7	−0.0154 (3)	1.2315 (2)	0.73840 (19)	0.0177 (5)
H7A	−0.0746	1.2253	0.6624	0.021*
C8	−0.0199 (3)	1.4837 (2)	0.71758 (18)	0.0186 (5)
O1W	0.1775 (3)	0.72574 (17)	0.56326 (14)	0.0317 (5)
H1WA	0.1547	0.6707	0.5072	0.048*
H1WB	0.1906	0.8003	0.5266	0.048*
N1	0.2340 (3)	1.26019 (18)	1.08656 (15)	0.0203 (5)
H1A	0.3092	1.1894	1.1034	0.030*
H1B	0.1409	1.2622	1.1353	0.030*
H1C	0.3031	1.3352	1.0949	0.030*

	U11	U22	U33	U12	U13	U23
Mg1	0.0252 (7)	0.0106 (5)	0.0192 (5)	0.000	−0.0031 (5)	0.000
O1	0.0543 (14)	0.0189 (10)	0.0303 (10)	−0.0015 (9)	−0.0166 (9)	−0.0080 (7)
O2	0.0343 (11)	0.0106 (8)	0.0274 (9)	0.0030 (7)	0.0011 (8)	−0.0002 (6)
O3	0.0446 (13)	0.0171 (9)	0.0245 (8)	0.0021 (8)	−0.0098 (8)	0.0042 (7)
O4	0.0346 (11)	0.0114 (8)	0.0253 (8)	−0.0057 (7)	−0.0013 (8)	0.0006 (6)
C1	0.0233 (14)	0.0113 (11)	0.0227 (11)	−0.0023 (10)	−0.0008 (10)	−0.0037 (9)
C2	0.0190 (13)	0.0094 (11)	0.0209 (11)	0.0001 (9)	0.0009 (10)	−0.0015 (8)
C3	0.0241 (14)	0.0109 (11)	0.0173 (10)	0.0005 (9)	0.0009 (10)	0.0018 (8)
C4	0.0171 (12)	0.0174 (12)	0.0142 (10)	−0.0007 (9)	−0.0014 (9)	−0.0010 (8)
C5	0.0228 (14)	0.0115 (11)	0.0175 (10)	−0.0007 (9)	0.0004 (10)	−0.0031 (8)
C6	0.0183 (13)	0.0114 (11)	0.0206 (11)	0.0009 (9)	−0.0010 (10)	0.0021 (8)
C7	0.0209 (13)	0.0146 (11)	0.0167 (10)	−0.0012 (10)	−0.0044 (9)	0.0002 (8)
C8	0.0236 (14)	0.0137 (12)	0.0183 (11)	0.0018 (10)	0.0001 (10)	0.0032 (8)
O1W	0.0477 (13)	0.0250 (10)	0.0211 (8)	−0.0054 (9)	−0.0047 (8)	−0.0004 (7)
N1	0.0260 (12)	0.0177 (10)	0.0162 (9)	0.0003 (8)	−0.0043 (8)	−0.0009 (7)

Mg1—O4i	2.0375 (17)	C3—C4	1.380 (3)
Mg1—O4ii	2.0375 (17)	C3—H3A	0.9300
Mg1—O2	2.0550 (17)	C4—C5	1.375 (3)
Mg1—O2iii	2.0550 (17)	C4—N1	1.465 (3)
Mg1—O1W	2.1441 (16)	C5—C6	1.391 (3)
Mg1—O1Wiii	2.1441 (16)	C5—H5A	0.9300
O1—C1	1.238 (3)	C6—C7	1.386 (3)
O2—C1	1.270 (3)	C6—C8	1.509 (3)
O3—C8	1.246 (3)	C7—H7A	0.9300
O4—C8	1.262 (3)	O1W—H1WA	0.8459
O4—Mg1iv	2.0374 (17)	O1W—H1WB	0.8589
C1—C2	1.508 (3)	N1—H1A	0.8900
C2—C3	1.385 (3)	N1—H1B	0.8900
C2—C7	1.394 (3)	N1—H1C	0.8900
O4i—Mg1—O4ii	96.86 (11)	C2—C3—H3A	120.5
O4i—Mg1—O2	88.43 (7)	C5—C4—C3	122.1 (2)
O4ii—Mg1—O2	168.54 (7)	C5—C4—N1	118.73 (19)
O4i—Mg1—O2iii	168.54 (7)	C3—C4—N1	119.18 (19)
O4ii—Mg1—O2iii	88.43 (7)	C4—C5—C6	119.1 (2)
O2—Mg1—O2iii	88.24 (10)	C4—C5—H5A	120.4
O4i—Mg1—O1W	87.75 (7)	C6—C5—H5A	120.4
O4ii—Mg1—O1W	91.16 (7)	C7—C6—C5	119.4 (2)
O2—Mg1—O1W	99.23 (7)	C7—C6—C8	120.9 (2)
O2iii—Mg1—O1W	81.96 (7)	C5—C6—C8	119.6 (2)
O4i—Mg1—O1Wiii	91.16 (7)	C6—C7—C2	120.8 (2)
O4ii—Mg1—O1Wiii	87.75 (7)	C6—C7—H7A	119.6
O2—Mg1—O1Wiii	81.96 (7)	C2—C7—H7A	119.6
O2iii—Mg1—O1Wiii	99.23 (7)	O3—C8—O4	124.4 (2)
O1W—Mg1—O1Wiii	178.35 (11)	O3—C8—C6	119.0 (2)
C1—O2—Mg1	131.89 (15)	O4—C8—C6	116.66 (19)
C8—O4—Mg1iv	137.42 (15)	Mg1—O1W—H1WA	140.5
O1—C1—O2	124.7 (2)	Mg1—O1W—H1WB	116.3
O1—C1—C2	118.4 (2)	H1WA—O1W—H1WB	102.3
O2—C1—C2	116.89 (19)	C4—N1—H1A	109.5
C3—C2—C7	119.4 (2)	C4—N1—H1B	109.5
C3—C2—C1	121.77 (19)	H1A—N1—H1B	109.5
C7—C2—C1	118.78 (19)	C4—N1—H1C	109.5
C4—C3—C2	119.06 (19)	H1A—N1—H1C	109.5
C4—C3—H3A	120.5	H1B—N1—H1C	109.5

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O3v	0.85	2.04	2.883 (2)	175
N1—H1A···O1vi	0.89	1.85	2.726 (2)	166
N1—H1B···O2vii	0.89	2.19	2.919 (3)	138
N1—H1B···O4viii	0.89	2.26	3.009 (3)	142
N1—H1C···O3ix	0.89	2.00	2.869 (2)	165

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O3i	0.85	2.04	2.883 (2)	175
N1—H1A⋯O1ii	0.89	1.85	2.726 (2)	166
N1—H1B⋯O2iii	0.89	2.19	2.919 (3)	138
N1—H1B⋯O4iv	0.89	2.26	3.009 (3)	142
N1—H1C⋯O3v	0.89	2.00	2.869 (2)	165

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