mer-Triaqua­(1,10-phenanthroline-κ2N,N′)(sulfato-κO)magnesium(II)

Zhu, L.; Huang, J.; Han, S.-Y.; An, Z.

doi:10.1107/S1600536808009938

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 5| May 2008| Page m683

doi:10.1107/S1600536808009938

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mer-Triaqua(1,10-phenanthroline-κ²N,N′)(sulfato-κO)magnesium(II)

Ling Zhu,^a Jing Huang,^a Si-Ying Han ^a and Zhe An ^a ^*

^aSchool of Pharmaceutical Science, Harbin Medical University, Harbin 150086, People's Republic of China
^*Correspondence e-mail: anzhe6409@sina.com

(Received 15 March 2008; accepted 11 April 2008; online 18 April 2008)

In the title compound, [Mg(SO₄)(C₁₂H₈N₂)(H₂O)₃], the Mg^II centre exhibits a slightly distorted octahedral coordination environment defined by two N atoms from a 1,10-phenanthroline molecule, one O atom from a sulfate dianion and three meridionally arranged O atoms from coordinated water molecules. The crystal structure involves intra- and intermolecular O—H⋯O hydrogen bonds.

Related literature

For copper(II), zinc(II) and cadmium(II) complexes of phenanthroline, see: Xu et al. (2003 ); Zhang et al. (1999 ).

Experimental

Crystal data

[Mg(SO₄)(C₁₂H₈N₂)(H₂O)₃]
M_r = 354.62
Monoclinic, P 2₁ /c
a = 11.968 (2) Å
b = 10.025 (2) Å
c = 13.798 (3) Å
β = 113.53 (3)°
V = 1517.8 (6) Å³
Z = 4
Mo Kα radiation
μ = 0.29 mm⁻¹
T = 295 (2) K
0.36 × 0.28 × 0.20 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.902, T_max = 0.944
14532 measured reflections
3454 independent reflections
2941 reflections with I > 2σ(I)
R_int = 0.023

Refinement

R[F² > 2σ(F²)] = 0.033
wR(F²) = 0.098
S = 1.07
3454 reflections
226 parameters
9 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.39 e Å⁻³
Δρ_min = −0.30 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2W—H2W1⋯O3ⁱ	0.850 (9)	1.891 (11)	2.7170 (17)	163.8 (16)
O3W—H3W1⋯O2ⁱⁱ	0.848 (9)	1.906 (10)	2.7375 (17)	166.2 (17)
O1W—H1W1⋯O1ⁱⁱ	0.864 (9)	1.862 (10)	2.7235 (17)	174.8 (17)
O2W—H2W2⋯O2ⁱⁱⁱ	0.852 (9)	1.873 (10)	2.7232 (17)	175.4 (19)
O1W—H1W2⋯O2	0.859 (19)	1.862 (19)	2.7030 (17)	166.0 (19)
O3W—H3W2⋯O3ⁱⁱⁱ	0.843 (9)	1.965 (10)	2.7961 (19)	168.5 (17)
Symmetry codes: (i) -x, -y+1, -z+1; (ii) -x, -y, -z+1; (iii) $[x, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ .

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: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808009938/im2060sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808009938/im2060Isup2.hkl

checkCIF report

Comment top

1,10-Phenanthroline (phen) is one of the most commonly used aromatic N,N' chelating ligands and has in form of several functionalized derivatives been widely used in the construction of supramolecular architectures.

Copper(II), zinc(II) and cadmium(II) derivatives of phen have been reported (Xu et al., 2003; Zhang et al. 1999).

As a continuation of these studies, we now report the crystal structure of the title complex, (I).

As illustrated in Fig. 1, the Mg(II) ion is surrounded by two N atoms from the phen ligand and four O atoms from three meridionally arranged H₂O molecules and one sulfato group to form distorted MgN₂O₄ octahedron. The Mg—O and Mg—N bond lengths are in the noramal range of 2.033 (1)–2.086 (1) and 2.210 (1)–2.234 (2) Å, respectively. The units are connected by O—H···O hydrogen bonds to produce a complex three dimensional supramolecular network, shown in figure 2.

Related literature top

For the copper(II), zinc(II) and cadmium(II) complexes of phenanthroline, see: Xu et al. (2003); Zhang et al. (1999).

Experimental top

1,10-phenanthroline (0.05 g, 0.25 mmol) was dissolved in a water-DMF mixture (1:1 v/v, 50 ml), and MgSO₄ × 7 H₂O (0.06 g, 0.25 mmol) was added to the solution. The resulting mixture was stirred at room temperature for 12 h and filtered. Colorless single crystals of (I) were obtained from the solution after several weeks.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); 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: SHELXL97 (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. Molecular structure of (I), showing 30% displacement ellipsoids level.
	Fig. 2. Packing diagram of (I).

mer-Triaqua(1,10-phenanthroline-κ²N,N')(sulfato-κ-O)magnesium(II) top

Crystal data top

[Mg(SO₄)(C₁₂H₈N₂)(H₂O)₃]	F(000) = 736
M_r = 354.62	D_x = 1.552 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 11791 reflections
a = 11.968 (2) Å	θ = 3.0–27.5°
b = 10.025 (2) Å	µ = 0.29 mm⁻¹
c = 13.798 (3) Å	T = 295 K
β = 113.53 (3)°	Prism, colorless
V = 1517.8 (6) Å³	0.36 × 0.28 × 0.20 mm
Z = 4

Data collection top

Rigaku R-AXIS RAPID diffractometer	3454 independent reflections
Radiation source: fine-focus sealed tube	2941 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.023
Detector resolution: 10.000 pixels mm^-1	θ_max = 27.5°, θ_min = 3.0°
ω scans	h = −15→15
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −12→13
T_min = 0.902, T_max = 0.944	l = −17→17
14532 measured reflections

Refinement top

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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.098	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ²(F_o²) + (0.059P)² + 0.2998P] where P = (F_o² + 2F_c²)/3
3454 reflections	(Δ/σ)_max = 0.001
226 parameters	Δρ_max = 0.39 e Å⁻³
9 restraints	Δρ_min = −0.30 e Å⁻³

Crystal data top

[Mg(SO₄)(C₁₂H₈N₂)(H₂O)₃]	V = 1517.8 (6) Å³
M_r = 354.62	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 11.968 (2) Å	µ = 0.29 mm⁻¹
b = 10.025 (2) Å	T = 295 K
c = 13.798 (3) Å	0.36 × 0.28 × 0.20 mm
β = 113.53 (3)°

Data collection top

Rigaku R-AXIS RAPID diffractometer	3454 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	2941 reflections with I > 2σ(I)
T_min = 0.902, T_max = 0.944	R_int = 0.023
14532 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.033	9 restraints
wR(F²) = 0.098	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	Δρ_max = 0.39 e Å⁻³
3454 reflections	Δρ_min = −0.30 e Å⁻³
226 parameters

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Mg1	0.13726 (4)	0.25963 (5)	0.47420 (4)	0.02612 (13)
S1	−0.06777 (3)	0.22093 (3)	0.57725 (3)	0.02562 (11)
O1	−0.17699 (10)	0.15328 (13)	0.50549 (11)	0.0455 (3)
O1W	0.19239 (10)	0.09656 (11)	0.57638 (9)	0.0334 (2)
O2	0.01644 (11)	0.12166 (11)	0.65134 (9)	0.0366 (3)
O2W	0.08603 (12)	0.40809 (11)	0.36365 (9)	0.0391 (3)
O3	−0.09964 (11)	0.32153 (11)	0.63949 (9)	0.0384 (3)
O3W	0.06431 (12)	0.13366 (12)	0.34794 (9)	0.0446 (3)
O4	−0.00451 (10)	0.28537 (12)	0.51813 (9)	0.0382 (3)
N1	0.32491 (12)	0.24769 (13)	0.47706 (11)	0.0356 (3)
N2	0.24343 (11)	0.41322 (12)	0.58883 (10)	0.0298 (3)
C1	0.36509 (19)	0.1648 (2)	0.42311 (17)	0.0524 (5)
H1	0.3098	0.1075	0.3744	0.063*
C2	0.4875 (2)	0.1602 (2)	0.4366 (2)	0.0659 (6)
H2	0.5124	0.0993	0.3983	0.079*
C3	0.56924 (19)	0.2443 (2)	0.5052 (2)	0.0598 (6)
H3	0.6504	0.2424	0.5138	0.072*
C4	0.53087 (15)	0.3344 (2)	0.56323 (15)	0.0440 (4)
C5	0.61079 (16)	0.4266 (2)	0.63750 (18)	0.0583 (6)
H5	0.6930	0.4274	0.6495	0.070*
C6	0.56954 (18)	0.5119 (2)	0.69028 (16)	0.0587 (6)
H6	0.6237	0.5711	0.7381	0.070*
C7	0.44359 (16)	0.51409 (19)	0.67458 (13)	0.0443 (4)
C8	0.3943 (2)	0.6039 (2)	0.72430 (16)	0.0599 (6)
H8	0.4441	0.6679	0.7702	0.072*
C9	0.2739 (2)	0.5983 (2)	0.70592 (16)	0.0574 (5)
H9	0.2405	0.6589	0.7379	0.069*
C10	0.20141 (16)	0.50001 (17)	0.63810 (13)	0.0407 (4)
H10	0.1196	0.4955	0.6271	0.049*
C11	0.40669 (13)	0.33127 (16)	0.54670 (12)	0.0324 (3)
C12	0.36302 (13)	0.42130 (15)	0.60482 (11)	0.0311 (3)
H2W1	0.0974 (17)	0.4912 (10)	0.3757 (13)	0.047*
H3W1	0.0497 (17)	0.0531 (11)	0.3577 (14)	0.047*
H1W1	0.1920 (16)	0.0180 (12)	0.5506 (14)	0.047*
H2W2	0.0668 (18)	0.3949 (17)	0.2979 (8)	0.047*
H1W2	0.1422 (15)	0.0933 (18)	0.6067 (14)	0.047*
H3W2	0.0186 (15)	0.1583 (17)	0.2863 (9)	0.047*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mg1	0.0285 (3)	0.0215 (2)	0.0276 (3)	−0.00238 (18)	0.0104 (2)	−0.00030 (17)
S1	0.03023 (19)	0.01845 (18)	0.03043 (19)	−0.00086 (12)	0.01448 (15)	−0.00115 (12)
O1	0.0335 (6)	0.0388 (7)	0.0627 (8)	−0.0073 (5)	0.0177 (6)	−0.0200 (6)
O1W	0.0371 (6)	0.0265 (5)	0.0364 (6)	0.0044 (4)	0.0145 (5)	0.0030 (4)
O2	0.0492 (6)	0.0277 (6)	0.0367 (6)	0.0085 (5)	0.0212 (5)	0.0088 (4)
O2W	0.0656 (8)	0.0205 (5)	0.0299 (5)	−0.0014 (5)	0.0177 (5)	0.0015 (4)
O3	0.0519 (7)	0.0244 (5)	0.0410 (6)	0.0034 (5)	0.0206 (5)	−0.0070 (4)
O3W	0.0656 (8)	0.0230 (6)	0.0317 (6)	−0.0114 (5)	0.0054 (6)	−0.0001 (4)
O4	0.0349 (5)	0.0378 (6)	0.0470 (7)	0.0080 (5)	0.0216 (5)	0.0181 (5)
N1	0.0396 (7)	0.0303 (7)	0.0425 (8)	0.0008 (5)	0.0223 (7)	−0.0016 (5)
N2	0.0311 (6)	0.0278 (6)	0.0303 (6)	−0.0003 (5)	0.0121 (5)	−0.0022 (5)
C1	0.0600 (12)	0.0448 (11)	0.0648 (12)	0.0045 (9)	0.0380 (10)	−0.0088 (9)
C2	0.0752 (15)	0.0628 (14)	0.0839 (16)	0.0239 (12)	0.0573 (14)	0.0053 (12)
C3	0.0444 (11)	0.0698 (14)	0.0799 (16)	0.0211 (10)	0.0403 (12)	0.0285 (12)
C4	0.0306 (8)	0.0519 (11)	0.0512 (10)	0.0054 (7)	0.0182 (8)	0.0233 (8)
C5	0.0272 (8)	0.0749 (15)	0.0629 (12)	−0.0076 (9)	0.0076 (9)	0.0273 (11)
C6	0.0416 (9)	0.0677 (14)	0.0484 (10)	−0.0247 (10)	−0.0015 (9)	0.0075 (10)
C7	0.0443 (9)	0.0438 (10)	0.0339 (8)	−0.0147 (8)	0.0041 (7)	0.0006 (7)
C8	0.0755 (14)	0.0480 (12)	0.0442 (10)	−0.0217 (10)	0.0114 (10)	−0.0191 (9)
C9	0.0798 (15)	0.0431 (11)	0.0507 (11)	−0.0004 (10)	0.0276 (11)	−0.0178 (9)
C10	0.0481 (9)	0.0356 (9)	0.0394 (8)	0.0042 (7)	0.0186 (7)	−0.0049 (7)
C11	0.0291 (7)	0.0323 (8)	0.0364 (8)	0.0009 (6)	0.0137 (6)	0.0103 (6)
C12	0.0313 (7)	0.0298 (7)	0.0283 (7)	−0.0041 (6)	0.0078 (6)	0.0036 (6)

Geometric parameters (Å, º) top

Mg1—O4	2.0333 (13)	C1—C2	1.403 (3)
Mg1—O2W	2.0423 (12)	C1—H1	0.9300
Mg1—O3W	2.0439 (13)	C2—C3	1.350 (3)
Mg1—O1W	2.0864 (12)	C2—H2	0.9300
Mg1—N2	2.2096 (14)	C3—C4	1.401 (3)
Mg1—N1	2.2335 (15)	C3—H3	0.9300
S1—O1	1.4545 (12)	C4—C11	1.411 (2)
S1—O4	1.4659 (11)	C4—C5	1.427 (3)
S1—O3	1.4702 (11)	C5—C6	1.339 (3)
S1—O2	1.4929 (12)	C5—H5	0.9300
O1W—H1W1	0.864 (9)	C6—C7	1.435 (3)
O1W—H1W2	0.859 (19)	C6—H6	0.9300
O2W—H2W1	0.850 (9)	C7—C8	1.397 (3)
O2W—H2W2	0.852 (9)	C7—C12	1.407 (2)
O3W—H3W1	0.848 (9)	C8—C9	1.361 (3)
O3W—H3W2	0.843 (9)	C8—H8	0.9300
N1—C1	1.327 (2)	C9—C10	1.397 (3)
N1—C11	1.354 (2)	C9—H9	0.9300
N2—C10	1.321 (2)	C10—H10	0.9300
N2—C12	1.3607 (19)	C11—C12	1.437 (2)

O4—Mg1—O2W	95.32 (5)	N1—C1—C2	122.7 (2)
O4—Mg1—O3W	102.08 (6)	N1—C1—H1	118.7
O2W—Mg1—O3W	85.12 (5)	C2—C1—H1	118.7
O4—Mg1—O1W	88.53 (5)	C3—C2—C1	119.86 (19)
O2W—Mg1—O1W	174.49 (5)	C3—C2—H2	120.1
O3W—Mg1—O1W	90.23 (5)	C1—C2—H2	120.1
O4—Mg1—N2	90.46 (5)	C2—C3—C4	119.51 (17)
O2W—Mg1—N2	86.69 (5)	C2—C3—H3	120.2
O3W—Mg1—N2	165.60 (6)	C4—C3—H3	120.2
O1W—Mg1—N2	97.24 (5)	C3—C4—C11	117.25 (18)
O4—Mg1—N1	162.63 (6)	C3—C4—C5	123.33 (18)
O2W—Mg1—N1	92.99 (6)	C11—C4—C5	119.42 (19)
O3W—Mg1—N1	93.80 (6)	C6—C5—C4	121.16 (17)
O1W—Mg1—N1	84.35 (5)	C6—C5—H5	119.4
N2—Mg1—N1	74.81 (5)	C4—C5—H5	119.4
O1—S1—O4	110.49 (8)	C5—C6—C7	121.38 (18)
O1—S1—O3	110.20 (7)	C5—C6—H6	119.3
O4—S1—O3	109.56 (7)	C7—C6—H6	119.3
O1—S1—O2	109.44 (8)	C8—C7—C12	116.99 (17)
O4—S1—O2	108.51 (6)	C8—C7—C6	124.00 (18)
O3—S1—O2	108.60 (7)	C12—C7—C6	119.01 (18)
Mg1—O1W—H1W1	119.2 (13)	C9—C8—C7	120.31 (17)
Mg1—O1W—H1W2	105.4 (13)	C9—C8—H8	119.8
H1W1—O1W—H1W2	106.0 (12)	C7—C8—H8	119.8
Mg1—O2W—H2W1	126.3 (12)	C8—C9—C10	118.85 (18)
Mg1—O2W—H2W2	123.7 (12)	C8—C9—H9	120.6
H2W1—O2W—H2W2	108.3 (13)	C10—C9—H9	120.6
Mg1—O3W—H3W1	119.9 (12)	N2—C10—C9	123.16 (17)
Mg1—O3W—H3W2	124.3 (13)	N2—C10—H10	118.4
H3W1—O3W—H3W2	110.3 (13)	C9—C10—H10	118.4
S1—O4—Mg1	141.98 (7)	N1—C11—C4	123.02 (16)
C1—N1—C11	117.67 (15)	N1—C11—C12	117.63 (13)
C1—N1—Mg1	127.63 (13)	C4—C11—C12	119.34 (16)
C11—N1—Mg1	114.61 (10)	N2—C12—C7	122.64 (15)
C10—N2—C12	117.98 (14)	N2—C12—C11	117.74 (13)
C10—N2—Mg1	126.81 (11)	C7—C12—C11	119.62 (15)
C12—N2—Mg1	115.12 (10)

O1—S1—O4—Mg1	−99.19 (14)	C2—C3—C4—C5	179.9 (2)
O3—S1—O4—Mg1	139.21 (13)	C3—C4—C5—C6	179.20 (19)
O2—S1—O4—Mg1	20.79 (15)	C11—C4—C5—C6	−1.3 (3)
O2W—Mg1—O4—S1	166.33 (13)	C4—C5—C6—C7	0.1 (3)
O3W—Mg1—O4—S1	80.20 (14)	C5—C6—C7—C8	−177.5 (2)
O1W—Mg1—O4—S1	−9.73 (14)	C5—C6—C7—C12	2.2 (3)
N2—Mg1—O4—S1	−106.96 (14)	C12—C7—C8—C9	1.0 (3)
N1—Mg1—O4—S1	−75.4 (2)	C6—C7—C8—C9	−179.3 (2)
O4—Mg1—N1—C1	146.11 (19)	C7—C8—C9—C10	1.1 (3)
O2W—Mg1—N1—C1	−95.33 (16)	C12—N2—C10—C9	−0.5 (2)
O3W—Mg1—N1—C1	−10.02 (16)	Mg1—N2—C10—C9	−176.88 (14)
O1W—Mg1—N1—C1	79.84 (16)	C8—C9—C10—N2	−1.4 (3)
N2—Mg1—N1—C1	178.93 (17)	C1—N1—C11—C4	0.5 (2)
O4—Mg1—N1—C11	−30.2 (2)	Mg1—N1—C11—C4	177.26 (12)
O2W—Mg1—N1—C11	88.34 (11)	C1—N1—C11—C12	179.79 (16)
O3W—Mg1—N1—C11	173.64 (11)	Mg1—N1—C11—C12	−3.49 (17)
O1W—Mg1—N1—C11	−96.50 (11)	C3—C4—C11—N1	−1.1 (2)
N2—Mg1—N1—C11	2.60 (10)	C5—C4—C11—N1	179.40 (15)
O4—Mg1—N2—C10	−14.19 (14)	C3—C4—C11—C12	179.68 (15)
O2W—Mg1—N2—C10	81.12 (14)	C5—C4—C11—C12	0.2 (2)
O3W—Mg1—N2—C10	136.5 (2)	C10—N2—C12—C7	2.7 (2)
O1W—Mg1—N2—C10	−102.77 (13)	Mg1—N2—C12—C7	179.56 (12)
N1—Mg1—N2—C10	175.12 (14)	C10—N2—C12—C11	−176.75 (14)
O4—Mg1—N2—C12	169.30 (10)	Mg1—N2—C12—C11	0.08 (17)
O2W—Mg1—N2—C12	−95.39 (11)	C8—C7—C12—N2	−3.0 (2)
O3W—Mg1—N2—C12	−40.0 (3)	C6—C7—C12—N2	177.28 (15)
O1W—Mg1—N2—C12	80.72 (11)	C8—C7—C12—C11	176.47 (16)
N1—Mg1—N2—C12	−1.39 (10)	C6—C7—C12—C11	−3.3 (2)
C11—N1—C1—C2	0.7 (3)	N1—C11—C12—N2	2.3 (2)
Mg1—N1—C1—C2	−175.54 (16)	C4—C11—C12—N2	−178.38 (14)
N1—C1—C2—C3	−1.4 (3)	N1—C11—C12—C7	−177.16 (14)
C1—C2—C3—C4	0.8 (3)	C4—C11—C12—C7	2.1 (2)
C2—C3—C4—C11	0.4 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H2W1···O3ⁱ	0.85 (1)	1.89 (1)	2.7170 (17)	164 (2)
O3W—H3W1···O2ⁱⁱ	0.85 (1)	1.91 (1)	2.7375 (17)	166 (2)
O1W—H1W1···O1ⁱⁱ	0.86 (1)	1.86 (1)	2.7235 (17)	175 (2)
O2W—H2W2···O2ⁱⁱⁱ	0.85 (1)	1.87 (1)	2.7232 (17)	175 (2)
O1W—H1W2···O2	0.86 (2)	1.86 (2)	2.7030 (17)	166 (2)
O3W—H3W2···O3ⁱⁱⁱ	0.84 (1)	1.97 (1)	2.7961 (19)	169 (2)

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

Experimental details

Crystal data
Chemical formula	[Mg(SO₄)(C₁₂H₈N₂)(H₂O)₃]
M_r	354.62
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	295
a, b, c (Å)	11.968 (2), 10.025 (2), 13.798 (3)
β (°)	113.53 (3)
V (Å³)	1517.8 (6)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	0.29
Crystal size (mm)	0.36 × 0.28 × 0.20

Data collection
Diffractometer	Rigaku R-AXIS RAPID diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.902, 0.944
No. of measured, independent and observed [I > 2σ(I)] reflections	14532, 3454, 2941
R_int	0.023
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.033, 0.098, 1.07
No. of reflections	3454
No. of parameters	226
No. of restraints	9
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.39, −0.30

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H2W1···O3ⁱ	0.850 (9)	1.891 (11)	2.7170 (17)	163.8 (16)
O3W—H3W1···O2ⁱⁱ	0.848 (9)	1.906 (10)	2.7375 (17)	166.2 (17)
O1W—H1W1···O1ⁱⁱ	0.864 (9)	1.862 (10)	2.7235 (17)	174.8 (17)
O2W—H2W2···O2ⁱⁱⁱ	0.852 (9)	1.873 (10)	2.7232 (17)	175.4 (19)
O1W—H1W2···O2	0.859 (19)	1.862 (19)	2.7030 (17)	166.0 (19)
O3W—H3W2···O3ⁱⁱⁱ	0.843 (9)	1.965 (10)	2.7961 (19)	168.5 (17)

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

Acknowledgements

The authors thank the Innovation Science Foundation of Harbin Medical University for financial support (grant No. 060041).

References

Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC, The Woodlands, Texas, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Xu, L., Wang, E.-B., Peng, J. & Huang, R.-D. (2003). Inorg. Chem. Commun. 6, 740–743. Web of Science CSD CrossRef CAS Google Scholar
Zhang, C., Yu, K., Wu, D. & Zhao, C. (1999). Acta Cryst. C55, 1815–1817. Web of Science CSD CrossRef CAS IUCr Journals Google Scholar