catena-Poly[[diaqua­strontium(II)]-bis­[μ-2-(3-benzoyl­phen­yl)propano­ato]]

Zhang, Z.-Y.; Yu, N.; Li, M.; Wu, N.-X.; Liu, B.-Y.

doi:10.1107/S160053681003429X

metal-organic compounds

CRYSTALLOGRAPHIC
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ISSN: 2056-9890

Volume 66| Part 10| October 2010| Page m1183

doi:10.1107/S160053681003429X

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catena-Poly[[diaquastrontium(II)]-bis[μ-2-(3-benzoylphenyl)propanoato]]

Zhu-Yan Zhang,^a Nan Yu,^a Min Li,^a Ning-Xin Wu ^a and Bing-Yi Liu ^a ^*

^aSchool of Pharmaceutical Science, Harbin Medical University, Harbin 150081, People's Republic of China
^*Correspondence e-mail: zhangzhuyan1971@163.com

(Received 18 August 2010; accepted 25 August 2010; online 4 September 2010)

In the title coordination polymer, [Sr(C₁₆H₁₃O₃)₂(H₂O)₂]_n, the Sr^II cation is eight-coordinated by six O atoms from four different 2-(3-benzoylphenyl)propanoate ligands and two O atoms of two water molecules in a distorted dodecahedral geometry. Adjacent Sr^II cations are bridged by two 2-(3-benzoylphenyl)propanoate ligands, forming an infinite chain along the b axis; the chains are further linked by intermolecular O—H—O hydrogen bonds into a three-dimensional supramolecular network.

Related literature

For the crystal structures of metal complexes of the 2-(3-benzoylphenyl)propanoate anion, see: Tahir et al. (1997 ); Zhang et al. (2007a ,b ).

Experimental

Crystal data

[Sr(C₁₆H₁₃O₃)₂(H₂O)₂]
M_r = 630.18
Monoclinic, P 2₁ /n
a = 18.665 (4) Å
b = 8.0406 (16) Å
c = 19.377 (4) Å
β = 93.26 (3)°
V = 2903.4 (10) Å³
Z = 4
Mo Kα radiation
μ = 1.91 mm⁻¹
T = 295 K
0.30 × 0.25 × 0.18 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.598, T_max = 0.725
22141 measured reflections
5107 independent reflections
2941 reflections with I > 2σ(I)
R_int = 0.087

Refinement

R[F² > 2σ(F²)] = 0.050
wR(F²) = 0.136
S = 1.08
5107 reflections
385 parameters
7 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.69 e Å⁻³
Δρ_min = −0.96 e Å⁻³

Table 1
Selected bond lengths (Å)

Sr1—O5ⁱ	2.496 (3)
Sr1—O1ⁱⁱ	2.514 (3)
Sr1—O1W	2.529 (4)
Sr1—O2	2.557 (4)
Sr1—O2W	2.559 (4)
Sr1—O4	2.590 (4)
Sr1—O5	2.772 (3)
Sr1—O1	2.816 (3)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y+2, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W2⋯O2ⁱ	0.85 (1)	1.83 (1)	2.678 (5)	171 (6)
O2W—H2W2⋯O4ⁱⁱ	0.85 (1)	1.89 (2)	2.724 (5)	166 (6)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y+2, -z+1.

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: ORTEPII (Johnson, 1976 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053681003429X/ng5018sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S160053681003429X/ng5018Isup2.hkl

checkCIF report

Comment top

2-(3-Benzoylphenyl)propanoic acid is known as nonsteroidal anti-inflamatory drug. To date, some reports on the structure of its metal complexes (Tahir et al., 1997; Zhang et al., 2007a,b) have been documented. In this paper, we present a novel 1-D Sr^II coordination polymer, [Sr(C₁₆H₁₃O₃)₂(H₂O)₂]_n, (I). Its crystal structure is described here. As illustrated in Fig. 1, the complex (I) consists of one Sr^II cation, two 2-(3-benzoylphenyl)propanoate ligands and two coordinated water molecules. The local coordination environment around the Sr^II cation can be described as a distort dodecahedron, involving six oxygen atoms of four different 2-(3-benzoylphenyl)propanoate ligands and two coordinated water molecules. The 2-(3-benzoylphenyl)propanoate acts as bidentate bridging ligand to link adjacent Sr^II cations, leading to a 1-D chain along b axis direction (Fig. 2.), with the Sr···Sr separation of 4.1548 (8) Å. A 3-D supramolecular network structure is formed through the extended hydrogen-bonding interactions between water molecules and carboxylate O atoms (Table 2).

Related literature top

For the crystal structures of metal complexes of the 2-(3-benzoylphenyl)propanoate anion, see: Tahir et al. (1997); Zhang et al. (2007a,b).

Experimental top

The title complex was prepared by the addition of strontium nitrate (2.12 g, 10 mmol) to a hot aqueous solution of 2-(3-benzoylphenyl)propanoic acid (3.65 g, 10 mmol); the pH was adjusted to 6 with 0.1M sodium hydroxide. The solution was allowed to evaporate at room temperature. Colorless prismatic crystals separated from the filtered solution after several days. CH&N analysis. Calc. for C₃₂H₃₀SrO₈: C 60.93, H 4.76%. Found: C 60.96, H 4.83%.

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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. Molecular structure of the title polymer with 30% probability ellipsoid for the non-H atoms.
	Fig. 2. 1-D chain structure of the title polymer (the C atoms are omitted for clarity).

catena-Poly[[diaquastrontium(II)]-bis[µ-2-(3-benzoylphenyl)propanoato]] top

Crystal data top

[Sr(C₁₆H₁₃O₃)₂(H₂O)₂]	F(000) = 1296
M_r = 630.18	D_x = 1.442 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 11966 reflections
a = 18.665 (4) Å	θ = 3.1–25.0°
b = 8.0406 (16) Å	µ = 1.91 mm⁻¹
c = 19.377 (4) Å	T = 295 K
β = 93.26 (3)°	Prism, colorless
V = 2903.4 (10) Å³	0.30 × 0.25 × 0.18 mm
Z = 4

Data collection top

Rigaku R-AXIS RAPID diffractometer	5107 independent reflections
Radiation source: fine-focus sealed tube	2941 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.087
Detector resolution: 10.000 pixels mm^-1	θ_max = 25.0°, θ_min = 3.1°
ω scans	h = −22→22
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −9→9
T_min = 0.598, T_max = 0.725	l = −23→19
22141 measured reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.050	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.136	w = 1/[σ²(F_o²) + (0.0533P)² + 1.5847P] where P = (F_o² + 2F_c²)/3
S = 1.08	(Δ/σ)_max < 0.001
5107 reflections	Δρ_max = 0.69 e Å⁻³
385 parameters	Δρ_min = −0.96 e Å⁻³
7 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0013 (4)

Crystal data top

[Sr(C₁₆H₁₃O₃)₂(H₂O)₂]	V = 2903.4 (10) Å³
M_r = 630.18	Z = 4
Monoclinic, P2₁/n	Mo Kα radiation
a = 18.665 (4) Å	µ = 1.91 mm⁻¹
b = 8.0406 (16) Å	T = 295 K
c = 19.377 (4) Å	0.30 × 0.25 × 0.18 mm
β = 93.26 (3)°

Data collection top

Rigaku R-AXIS RAPID diffractometer	5107 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	2941 reflections with I > 2σ(I)
T_min = 0.598, T_max = 0.725	R_int = 0.087
22141 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.050	7 restraints
wR(F²) = 0.136	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	Δρ_max = 0.69 e Å⁻³
5107 reflections	Δρ_min = −0.96 e Å⁻³
385 parameters

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

	x	y	z	U_iso*/U_eq
Sr1	0.48764 (2)	0.75146 (5)	0.52610 (2)	0.04083 (19)
O1W	0.3724 (2)	0.6001 (5)	0.5485 (3)	0.0869 (15)
H1W1	0.345 (3)	0.620 (7)	0.581 (3)	0.130*
H1W2	0.373 (4)	0.496 (2)	0.541 (3)	0.130*
O1	0.58168 (18)	0.9811 (4)	0.46912 (17)	0.0504 (9)
O2W	0.5312 (2)	0.8995 (4)	0.6376 (2)	0.0639 (11)
H2W1	0.563 (2)	0.862 (6)	0.667 (2)	0.096*
H2W2	0.538 (3)	1.0040 (18)	0.634 (3)	0.096*
O2	0.61427 (19)	0.7219 (4)	0.4837 (2)	0.0614 (10)
O3	0.5860 (3)	0.6644 (6)	0.1710 (3)	0.121 (2)
O4	0.4452 (2)	0.7775 (4)	0.39694 (18)	0.0623 (11)
O5	0.47219 (19)	0.5182 (4)	0.42097 (18)	0.0556 (10)
O6	0.2021 (3)	0.3645 (6)	0.4167 (3)	0.1007 (16)
C1	0.6216 (3)	0.8618 (6)	0.4568 (3)	0.0490 (13)
C2	0.6843 (4)	0.8805 (7)	0.4118 (4)	0.099 (3)
H2	0.7251	0.8715	0.4457	0.119*
C3	0.6965 (5)	1.0412 (7)	0.3813 (4)	0.123 (3)
H3A	0.7422	1.0413	0.3610	0.184*
H3B	0.6960	1.1254	0.4164	0.184*
H3C	0.6593	1.0636	0.3463	0.184*
C4	0.6951 (4)	0.7317 (8)	0.3669 (4)	0.076 (2)
C5	0.7489 (4)	0.6203 (8)	0.3800 (4)	0.078 (2)
H5	0.7810	0.6373	0.4178	0.094*
C6	0.7570 (4)	0.4815 (7)	0.3384 (4)	0.0743 (19)
H6	0.7945	0.4080	0.3490	0.089*
C7	0.7110 (4)	0.4507 (7)	0.2822 (3)	0.0685 (17)
H7	0.7164	0.3562	0.2553	0.082*
C8	0.6564 (4)	0.5628 (7)	0.2661 (4)	0.0669 (17)
C9	0.6493 (4)	0.7039 (7)	0.3090 (4)	0.076 (2)
H9	0.6129	0.7801	0.2981	0.092*
C10	0.6085 (4)	0.5418 (8)	0.2023 (4)	0.077 (2)
C11	0.5888 (3)	0.3725 (8)	0.1769 (4)	0.0702 (17)
C12	0.5806 (4)	0.3459 (10)	0.1070 (5)	0.095 (2)
H12	0.5883	0.4329	0.0767	0.114*
C13	0.5614 (5)	0.1937 (13)	0.0815 (5)	0.114 (3)
H13	0.5582	0.1760	0.0340	0.137*
C14	0.5467 (4)	0.0669 (11)	0.1253 (6)	0.110 (3)
H14	0.5320	−0.0357	0.1075	0.133*
C15	0.5536 (4)	0.0905 (10)	0.1952 (5)	0.098 (2)
H15	0.5436	0.0043	0.2251	0.117*
C16	0.5757 (4)	0.2436 (8)	0.2210 (4)	0.0779 (18)
H16	0.5818	0.2594	0.2686	0.093*
C17	0.4514 (3)	0.6286 (6)	0.3793 (3)	0.0474 (13)
C18	0.4340 (3)	0.5796 (6)	0.3037 (3)	0.0538 (14)
H18	0.4791	0.5412	0.2855	0.065*
C19	0.4084 (4)	0.7250 (7)	0.2587 (3)	0.084 (2)
H19A	0.4005	0.6884	0.2118	0.126*
H19B	0.4440	0.8112	0.2611	0.126*
H19C	0.3643	0.7674	0.2750	0.126*
C20	0.3822 (3)	0.4346 (6)	0.2974 (3)	0.0484 (13)
C21	0.3833 (3)	0.3290 (7)	0.2406 (3)	0.0553 (14)
H21	0.4158	0.3494	0.2070	0.066*
C22	0.3376 (3)	0.1952 (7)	0.2326 (3)	0.0620 (16)
H22	0.3391	0.1272	0.1939	0.074*
C23	0.2894 (3)	0.1624 (7)	0.2824 (3)	0.0607 (15)
H23	0.2602	0.0689	0.2784	0.073*
C24	0.2845 (3)	0.2682 (6)	0.3384 (3)	0.0547 (14)
C25	0.3314 (3)	0.4039 (6)	0.3452 (3)	0.0535 (14)
H25	0.3284	0.4751	0.3827	0.064*
C26	0.2298 (3)	0.2443 (7)	0.3910 (3)	0.0646 (15)
C27	0.2095 (3)	0.0740 (7)	0.4110 (3)	0.0587 (15)
C28	0.2581 (4)	−0.0550 (7)	0.4146 (3)	0.0701 (17)
H28	0.3045	−0.0382	0.4010	0.084*
C29	0.2382 (5)	−0.2089 (8)	0.4383 (4)	0.089 (2)
H29	0.2718	−0.2943	0.4417	0.107*
C30	0.1708 (6)	−0.2376 (10)	0.4565 (4)	0.104 (3)
H30	0.1580	−0.3428	0.4715	0.125*
C31	0.1211 (4)	−0.1121 (11)	0.4530 (4)	0.096 (2)
H31	0.0746	−0.1325	0.4657	0.115*
C32	0.1397 (3)	0.0456 (8)	0.4305 (3)	0.0731 (18)
H32	0.1061	0.1311	0.4286	0.088*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr1	0.0499 (3)	0.0273 (3)	0.0458 (3)	0.0009 (2)	0.0062 (2)	0.0017 (2)
O1W	0.069 (3)	0.039 (2)	0.158 (5)	−0.001 (2)	0.052 (3)	0.004 (3)
O1	0.054 (2)	0.0337 (19)	0.064 (2)	0.0082 (17)	0.0082 (18)	0.0007 (17)
O2W	0.095 (3)	0.042 (2)	0.053 (3)	0.003 (2)	−0.017 (2)	0.0068 (18)
O2	0.064 (2)	0.035 (2)	0.089 (3)	0.0039 (17)	0.029 (2)	0.0076 (18)
O3	0.170 (6)	0.065 (3)	0.127 (5)	0.017 (3)	−0.008 (4)	0.032 (3)
O4	0.097 (3)	0.035 (2)	0.053 (2)	0.0004 (19)	−0.015 (2)	0.0016 (16)
O5	0.076 (3)	0.0331 (19)	0.057 (2)	0.0020 (18)	−0.0084 (19)	0.0084 (17)
O6	0.103 (4)	0.059 (3)	0.145 (5)	0.002 (3)	0.047 (3)	−0.016 (3)
C1	0.055 (3)	0.035 (3)	0.058 (4)	−0.004 (3)	0.009 (3)	−0.006 (3)
C2	0.132 (6)	0.045 (4)	0.130 (6)	−0.018 (4)	0.091 (5)	−0.021 (4)
C3	0.195 (9)	0.053 (4)	0.131 (7)	−0.034 (5)	0.100 (6)	−0.019 (4)
C4	0.086 (5)	0.050 (4)	0.096 (5)	−0.023 (4)	0.052 (4)	−0.013 (4)
C5	0.076 (4)	0.060 (4)	0.103 (5)	−0.009 (4)	0.043 (4)	−0.014 (4)
C6	0.071 (4)	0.048 (4)	0.106 (6)	−0.002 (3)	0.030 (4)	−0.011 (4)
C7	0.081 (5)	0.051 (4)	0.076 (5)	0.001 (3)	0.033 (4)	−0.009 (3)
C8	0.077 (4)	0.043 (3)	0.083 (5)	0.001 (3)	0.027 (4)	0.010 (3)
C9	0.085 (5)	0.036 (3)	0.114 (6)	0.008 (3)	0.056 (5)	0.015 (3)
C10	0.090 (5)	0.047 (4)	0.099 (6)	0.011 (4)	0.037 (4)	0.019 (4)
C11	0.072 (4)	0.063 (4)	0.076 (5)	0.009 (3)	0.012 (4)	0.016 (4)
C12	0.095 (6)	0.081 (6)	0.108 (7)	0.006 (4)	0.006 (5)	0.012 (5)
C13	0.121 (7)	0.108 (7)	0.111 (7)	0.015 (6)	−0.008 (6)	−0.002 (6)
C14	0.100 (6)	0.079 (6)	0.149 (9)	0.006 (5)	−0.030 (6)	−0.016 (6)
C15	0.087 (5)	0.070 (5)	0.135 (8)	−0.002 (4)	−0.003 (5)	0.020 (5)
C16	0.082 (4)	0.059 (4)	0.095 (5)	0.005 (4)	0.019 (4)	0.016 (4)
C17	0.054 (3)	0.036 (3)	0.051 (3)	−0.009 (3)	−0.003 (3)	0.002 (3)
C18	0.066 (4)	0.046 (3)	0.048 (3)	−0.010 (3)	−0.006 (3)	0.001 (2)
C19	0.121 (6)	0.066 (4)	0.062 (4)	−0.029 (4)	−0.026 (4)	0.021 (3)
C20	0.058 (3)	0.040 (3)	0.046 (3)	0.003 (3)	−0.006 (3)	0.003 (2)
C21	0.072 (4)	0.048 (3)	0.045 (3)	0.002 (3)	−0.007 (3)	0.003 (3)
C22	0.077 (4)	0.047 (3)	0.060 (4)	0.002 (3)	−0.008 (3)	−0.009 (3)
C23	0.069 (4)	0.043 (3)	0.068 (4)	−0.004 (3)	−0.009 (3)	−0.008 (3)
C24	0.056 (3)	0.047 (3)	0.060 (3)	−0.002 (3)	−0.002 (3)	−0.002 (3)
C25	0.060 (4)	0.041 (3)	0.059 (4)	0.003 (3)	−0.009 (3)	−0.005 (3)
C26	0.065 (4)	0.049 (3)	0.078 (4)	−0.004 (3)	0.000 (3)	−0.009 (3)
C27	0.062 (4)	0.057 (4)	0.056 (4)	−0.004 (3)	−0.003 (3)	−0.006 (3)
C28	0.082 (5)	0.057 (4)	0.070 (4)	0.006 (4)	0.001 (3)	−0.002 (3)
C29	0.134 (7)	0.062 (5)	0.073 (5)	0.009 (5)	0.007 (5)	−0.002 (3)
C30	0.173 (9)	0.061 (5)	0.082 (5)	−0.023 (6)	0.028 (6)	−0.002 (4)
C31	0.106 (6)	0.100 (6)	0.085 (5)	−0.038 (5)	0.026 (5)	−0.014 (5)
C32	0.076 (5)	0.074 (4)	0.070 (4)	−0.008 (4)	0.008 (4)	−0.013 (3)

Geometric parameters (Å, º) top

Sr1—O5ⁱ	2.496 (3)	C11—C12	1.370 (9)
Sr1—O1ⁱⁱ	2.514 (3)	C11—C16	1.375 (8)
Sr1—O1W	2.529 (4)	C12—C13	1.361 (11)
Sr1—O2	2.557 (4)	C12—H12	0.9300
Sr1—O2W	2.559 (4)	C13—C14	1.363 (11)
Sr1—O4	2.590 (4)	C13—H13	0.9300
Sr1—O5	2.772 (3)	C14—C15	1.367 (11)
Sr1—O1	2.816 (3)	C14—H14	0.9300
Sr1—C1	3.037 (5)	C15—C16	1.383 (9)
Sr1—C17	3.050 (5)	C15—H15	0.9300
O1W—H1W1	0.85 (6)	C16—H16	0.9300
O1W—H1W2	0.852 (10)	C17—C18	1.535 (7)
O1—C1	1.246 (5)	C18—C19	1.519 (7)
O1—Sr1ⁱⁱ	2.514 (3)	C18—C20	1.515 (7)
O2W—H2W1	0.85 (4)	C18—H18	0.9800
O2W—H2W2	0.852 (10)	C19—H19A	0.9600
O2—C1	1.251 (6)	C19—H19B	0.9600
O3—C10	1.220 (7)	C19—H19C	0.9600
O4—C17	1.252 (6)	C20—C25	1.384 (7)
O5—C17	1.246 (5)	C20—C21	1.392 (7)
O5—Sr1ⁱ	2.496 (3)	C21—C22	1.377 (7)
O6—C26	1.217 (6)	C21—H21	0.9300
C1—C2	1.505 (7)	C22—C23	1.381 (8)
C2—C3	1.445 (6)	C22—H22	0.9300
C2—C4	1.500 (8)	C23—C24	1.386 (7)
C2—H2	0.9800	C23—H23	0.9300
C3—H3A	0.9600	C24—C25	1.400 (7)
C3—H3B	0.9600	C24—C26	1.494 (8)
C3—H3C	0.9600	C25—H25	0.9300
C4—C5	1.358 (9)	C26—C27	1.479 (8)
C4—C9	1.389 (10)	C27—C28	1.378 (8)
C5—C6	1.389 (8)	C27—C32	1.395 (8)
C5—H5	0.9300	C28—C29	1.378 (8)
C6—C7	1.372 (8)	C28—H28	0.9300
C6—H6	0.9300	C29—C30	1.345 (11)
C7—C8	1.382 (8)	C29—H29	0.9300
C7—H7	0.9300	C30—C31	1.369 (10)
C8—C9	1.417 (8)	C30—H30	0.9300
C8—C10	1.494 (9)	C31—C32	1.391 (9)
C9—H9	0.9300	C31—H31	0.9300
C10—C11	1.487 (9)	C32—H32	0.9300

O5ⁱ—Sr1—O1ⁱⁱ	150.60 (11)	H3B—C3—H3C	109.5
O5ⁱ—Sr1—O1W	75.52 (13)	C5—C4—C9	117.3 (6)
O1ⁱⁱ—Sr1—O1W	87.76 (11)	C5—C4—C2	122.7 (8)
O5ⁱ—Sr1—O2	77.86 (11)	C9—C4—C2	120.0 (7)
O1ⁱⁱ—Sr1—O2	125.34 (10)	C4—C5—C6	121.7 (7)
O1W—Sr1—O2	145.14 (12)	C4—C5—H5	119.1
O5ⁱ—Sr1—O2W	89.06 (11)	C6—C5—H5	119.1
O1ⁱⁱ—Sr1—O2W	73.17 (12)	C7—C6—C5	121.4 (6)
O1W—Sr1—O2W	108.15 (16)	C7—C6—H6	119.3
O2—Sr1—O2W	93.41 (14)	C5—C6—H6	119.3
O5ⁱ—Sr1—O4	122.37 (11)	C6—C7—C8	118.8 (6)
O1ⁱⁱ—Sr1—O4	80.61 (11)	C6—C7—H7	120.6
O1W—Sr1—O4	89.33 (16)	C8—C7—H7	120.6
O2—Sr1—O4	86.23 (13)	C7—C8—C9	118.9 (7)
O2W—Sr1—O4	147.50 (11)	C7—C8—C10	120.7 (6)
O5ⁱ—Sr1—O5	74.36 (12)	C9—C8—C10	120.3 (6)
O1ⁱⁱ—Sr1—O5	125.00 (11)	C4—C9—C8	121.9 (7)
O1W—Sr1—O5	75.31 (14)	C4—C9—H9	119.1
O2—Sr1—O5	76.14 (12)	C8—C9—H9	119.1
O2W—Sr1—O5	161.83 (11)	O3—C10—C11	120.2 (7)
O4—Sr1—O5	48.03 (10)	O3—C10—C8	119.5 (6)
O5ⁱ—Sr1—O1	123.47 (11)	C11—C10—C8	120.3 (6)
O1ⁱⁱ—Sr1—O1	77.71 (11)	C12—C11—C16	118.9 (7)
O1W—Sr1—O1	159.64 (14)	C12—C11—C10	118.8 (6)
O2—Sr1—O1	47.69 (10)	C16—C11—C10	122.2 (7)
O2W—Sr1—O1	81.43 (12)	C13—C12—C11	120.7 (8)
O4—Sr1—O1	74.41 (11)	C13—C12—H12	119.6
O5—Sr1—O1	101.34 (10)	C11—C12—H12	119.6
O5ⁱ—Sr1—C1	101.54 (13)	C12—C13—C14	120.3 (9)
O1ⁱⁱ—Sr1—C1	101.82 (13)	C12—C13—H13	119.8
O1W—Sr1—C1	160.99 (16)	C14—C13—H13	119.8
O2—Sr1—C1	23.92 (11)	C13—C14—C15	120.1 (9)
O2W—Sr1—C1	90.44 (14)	C13—C14—H14	119.9
O4—Sr1—C1	76.29 (14)	C15—C14—H14	119.9
O5—Sr1—C1	85.78 (12)	C14—C15—C16	119.5 (8)
O1—Sr1—C1	24.20 (10)	C14—C15—H15	120.3
O5ⁱ—Sr1—C17	98.46 (13)	C16—C15—H15	120.3
O1ⁱⁱ—Sr1—C17	102.95 (13)	C11—C16—C15	120.4 (8)
O1W—Sr1—C17	81.86 (16)	C11—C16—H16	119.8
O2—Sr1—C17	80.23 (13)	C15—C16—H16	119.8
O2W—Sr1—C17	168.83 (13)	O5—C17—O4	122.3 (5)
O4—Sr1—C17	23.91 (11)	O5—C17—C18	118.5 (5)
O5—Sr1—C17	24.12 (11)	O4—C17—C18	119.2 (4)
O1—Sr1—C17	87.53 (12)	O5—C17—Sr1	65.3 (3)
C1—Sr1—C17	80.01 (13)	O4—C17—Sr1	57.0 (3)
O5ⁱ—Sr1—Sr1ⁱⁱ	154.28 (8)	C18—C17—Sr1	175.9 (3)
O1ⁱⁱ—Sr1—Sr1ⁱⁱ	41.47 (7)	C19—C18—C20	111.6 (4)
O1W—Sr1—Sr1ⁱⁱ	127.72 (10)	C19—C18—C17	113.1 (5)
O2—Sr1—Sr1ⁱⁱ	83.90 (7)	C20—C18—C17	111.9 (4)
O2W—Sr1—Sr1ⁱⁱ	73.97 (8)	C19—C18—H18	106.6
O4—Sr1—Sr1ⁱⁱ	73.69 (7)	C20—C18—H18	106.6
O5—Sr1—Sr1ⁱⁱ	118.70 (7)	C17—C18—H18	106.6
O1—Sr1—Sr1ⁱⁱ	36.24 (7)	C18—C19—H19A	109.5
C1—Sr1—Sr1ⁱⁱ	60.37 (10)	C18—C19—H19B	109.5
C17—Sr1—Sr1ⁱⁱ	96.11 (10)	H19A—C19—H19B	109.5
O5ⁱ—Sr1—Sr1ⁱ	39.46 (8)	C18—C19—H19C	109.5
O1ⁱⁱ—Sr1—Sr1ⁱ	153.66 (8)	H19A—C19—H19C	109.5
O1W—Sr1—Sr1ⁱ	71.59 (9)	H19B—C19—H19C	109.5
O2—Sr1—Sr1ⁱ	73.55 (7)	C25—C20—C21	117.4 (5)
O2W—Sr1—Sr1ⁱ	128.12 (8)	C25—C20—C18	122.9 (5)
O4—Sr1—Sr1ⁱ	82.92 (7)	C21—C20—C18	119.7 (5)
O5—Sr1—Sr1ⁱ	34.90 (7)	C22—C21—C20	122.0 (5)
O1—Sr1—Sr1ⁱ	117.22 (7)	C22—C21—H21	119.0
C1—Sr1—Sr1ⁱ	94.03 (10)	C20—C21—H21	119.0
C17—Sr1—Sr1ⁱ	59.01 (10)	C21—C22—C23	119.6 (5)
Sr1ⁱⁱ—Sr1—Sr1ⁱ	148.45 (2)	C21—C22—H22	120.2
Sr1—O1W—H1W1	126 (5)	C23—C22—H22	120.2
Sr1—O1W—H1W2	115 (4)	C22—C23—C24	120.4 (5)
H1W1—O1W—H1W2	109 (6)	C22—C23—H23	119.8
C1—O1—Sr1ⁱⁱ	168.6 (3)	C24—C23—H23	119.8
C1—O1—Sr1	87.9 (3)	C23—C24—C25	118.8 (5)
Sr1ⁱⁱ—O1—Sr1	102.29 (11)	C23—C24—C26	122.2 (5)
Sr1—O2W—H2W1	125 (4)	C25—C24—C26	118.9 (5)
Sr1—O2W—H2W2	115 (4)	C20—C25—C24	121.7 (5)
H2W1—O2W—H2W2	108 (5)	C20—C25—H25	119.1
C1—O2—Sr1	100.1 (3)	C24—C25—H25	119.1
C17—O4—Sr1	99.1 (3)	O6—C26—C27	120.4 (6)
C17—O5—Sr1ⁱ	163.7 (3)	O6—C26—C24	120.0 (5)
C17—O5—Sr1	90.5 (3)	C27—C26—C24	119.6 (5)
Sr1ⁱ—O5—Sr1	105.64 (12)	C28—C27—C32	119.0 (6)
O1—C1—O2	122.1 (5)	C28—C27—C26	122.1 (6)
O1—C1—C2	121.8 (5)	C32—C27—C26	118.7 (6)
O2—C1—C2	116.0 (5)	C29—C28—C27	120.2 (7)
O1—C1—Sr1	67.9 (3)	C29—C28—H28	119.9
O2—C1—Sr1	56.0 (3)	C27—C28—H28	119.9
C2—C1—Sr1	166.3 (4)	C30—C29—C28	121.0 (8)
C3—C2—C4	116.5 (6)	C30—C29—H29	119.5
C3—C2—C1	118.2 (5)	C28—C29—H29	119.5
C4—C2—C1	113.0 (5)	C29—C30—C31	120.1 (7)
C3—C2—H2	101.8	C29—C30—H30	120.0
C4—C2—H2	101.8	C31—C30—H30	120.0
C1—C2—H2	101.8	C30—C31—C32	120.5 (7)
C2—C3—H3A	109.5	C30—C31—H31	119.8
C2—C3—H3B	109.5	C32—C31—H31	119.8
H3A—C3—H3B	109.5	C31—C32—C27	119.2 (6)
C2—C3—H3C	109.5	C31—C32—H32	120.4
H3A—C3—H3C	109.5	C27—C32—H32	120.4

O5ⁱ—Sr1—O1—C1	27.6 (3)	O1—C1—C2—C3	−1.5 (10)
O1ⁱⁱ—Sr1—O1—C1	−174.7 (3)	O2—C1—C2—C3	−178.0 (7)
O1W—Sr1—O1—C1	−129.3 (4)	Sr1—C1—C2—C3	131.0 (16)
O2—Sr1—O1—C1	8.1 (3)	O1—C1—C2—C4	−142.6 (6)
O2W—Sr1—O1—C1	110.8 (3)	O2—C1—C2—C4	41.0 (9)
O4—Sr1—O1—C1	−91.2 (3)	Sr1—C1—C2—C4	−10 (2)
O5—Sr1—O1—C1	−51.0 (3)	C3—C2—C4—C5	112.9 (9)
C17—Sr1—O1—C1	−70.9 (3)	C1—C2—C4—C5	−105.4 (7)
Sr1ⁱⁱ—Sr1—O1—C1	−174.7 (3)	C3—C2—C4—C9	−66.8 (9)
Sr1ⁱ—Sr1—O1—C1	−17.9 (3)	C1—C2—C4—C9	74.9 (8)
O5ⁱ—Sr1—O1—Sr1ⁱⁱ	−157.66 (11)	C9—C4—C5—C6	−1.6 (8)
O1ⁱⁱ—Sr1—O1—Sr1ⁱⁱ	0.0	C2—C4—C5—C6	178.7 (5)
O1W—Sr1—O1—Sr1ⁱⁱ	45.4 (4)	C4—C5—C6—C7	0.0 (9)
O2—Sr1—O1—Sr1ⁱⁱ	−177.2 (2)	C5—C6—C7—C8	1.4 (9)
O2W—Sr1—O1—Sr1ⁱⁱ	−74.52 (13)	C6—C7—C8—C9	−1.0 (8)
O4—Sr1—O1—Sr1ⁱⁱ	83.54 (13)	C6—C7—C8—C10	175.2 (5)
O5—Sr1—O1—Sr1ⁱⁱ	123.71 (12)	C5—C4—C9—C8	1.9 (9)
C1—Sr1—O1—Sr1ⁱⁱ	174.7 (3)	C2—C4—C9—C8	−178.4 (5)
C17—Sr1—O1—Sr1ⁱⁱ	103.83 (14)	C7—C8—C9—C4	−0.6 (8)
Sr1ⁱ—Sr1—O1—Sr1ⁱⁱ	156.83 (7)	C10—C8—C9—C4	−176.9 (5)
O5ⁱ—Sr1—O2—C1	−171.7 (3)	C7—C8—C10—O3	−145.4 (6)
O1ⁱⁱ—Sr1—O2—C1	−11.6 (4)	C9—C8—C10—O3	30.8 (9)
O1W—Sr1—O2—C1	147.5 (4)	C7—C8—C10—C11	34.2 (8)
O2W—Sr1—O2—C1	−83.4 (3)	C9—C8—C10—C11	−149.6 (6)
O4—Sr1—O2—C1	64.1 (3)	O3—C10—C11—C12	34.6 (10)
O5—Sr1—O2—C1	111.7 (3)	C8—C10—C11—C12	−145.0 (6)
O1—Sr1—O2—C1	−8.2 (3)	O3—C10—C11—C16	−142.9 (7)
C17—Sr1—O2—C1	87.4 (3)	C8—C10—C11—C16	37.5 (9)
Sr1ⁱⁱ—Sr1—O2—C1	−9.9 (3)	C16—C11—C12—C13	−1.3 (11)
Sr1ⁱ—Sr1—O2—C1	147.8 (3)	C10—C11—C12—C13	−178.9 (7)
O5ⁱ—Sr1—O4—C17	1.2 (4)	C11—C12—C13—C14	3.0 (13)
O1ⁱⁱ—Sr1—O4—C17	−159.0 (3)	C12—C13—C14—C15	−2.2 (13)
O1W—Sr1—O4—C17	−71.1 (3)	C13—C14—C15—C16	−0.1 (13)
O2—Sr1—O4—C17	74.3 (3)	C12—C11—C16—C15	−1.1 (10)
O2W—Sr1—O4—C17	164.7 (3)	C10—C11—C16—C15	176.4 (6)
O5—Sr1—O4—C17	−0.4 (3)	C14—C15—C16—C11	1.8 (11)
O1—Sr1—O4—C17	121.3 (3)	Sr1ⁱ—O5—C17—O4	−174.3 (9)
C1—Sr1—O4—C17	96.3 (3)	Sr1—O5—C17—O4	−0.8 (5)
Sr1ⁱⁱ—Sr1—O4—C17	159.0 (3)	Sr1ⁱ—O5—C17—C18	4.7 (15)
Sr1ⁱ—Sr1—O4—C17	0.4 (3)	Sr1—O5—C17—C18	178.2 (4)
O5ⁱ—Sr1—O5—C17	−178.1 (4)	Sr1ⁱ—O5—C17—Sr1	−173.5 (13)
O1ⁱⁱ—Sr1—O5—C17	26.6 (3)	Sr1—O4—C17—O5	0.9 (6)
O1W—Sr1—O5—C17	103.1 (3)	Sr1—O4—C17—C18	−178.2 (4)
O2—Sr1—O5—C17	−97.1 (3)	O5ⁱ—Sr1—C17—O5	1.8 (4)
O2W—Sr1—O5—C17	−153.3 (4)	O1ⁱⁱ—Sr1—C17—O5	−157.9 (3)
O4—Sr1—O5—C17	0.4 (3)	O1W—Sr1—C17—O5	−72.1 (3)
O1—Sr1—O5—C17	−56.3 (3)	O2—Sr1—C17—O5	77.9 (3)
C1—Sr1—O5—C17	−74.9 (3)	O2W—Sr1—C17—O5	133.8 (6)
Sr1ⁱⁱ—Sr1—O5—C17	−22.2 (3)	O4—Sr1—C17—O5	−179.2 (5)
Sr1ⁱ—Sr1—O5—C17	−178.1 (4)	O1—Sr1—C17—O5	125.3 (3)
O5ⁱ—Sr1—O5—Sr1ⁱ	0.0	C1—Sr1—C17—O5	102.2 (3)
O1ⁱⁱ—Sr1—O5—Sr1ⁱ	−155.29 (11)	Sr1ⁱⁱ—Sr1—C17—O5	160.6 (3)
O1W—Sr1—O5—Sr1ⁱ	−78.75 (16)	Sr1ⁱ—Sr1—C17—O5	1.3 (2)
O2—Sr1—O5—Sr1ⁱ	81.03 (14)	O5ⁱ—Sr1—C17—O4	−179.0 (3)
O2W—Sr1—O5—Sr1ⁱ	24.8 (4)	O1ⁱⁱ—Sr1—C17—O4	21.3 (3)
O4—Sr1—O5—Sr1ⁱ	178.6 (2)	O1W—Sr1—C17—O4	107.1 (3)
O1—Sr1—O5—Sr1ⁱ	121.86 (12)	O2—Sr1—C17—O4	−103.0 (3)
C1—Sr1—O5—Sr1ⁱ	103.23 (15)	O2W—Sr1—C17—O4	−47.1 (9)
C17—Sr1—O5—Sr1ⁱ	178.1 (4)	O5—Sr1—C17—O4	179.2 (5)
Sr1ⁱⁱ—Sr1—O5—Sr1ⁱ	155.97 (8)	O1—Sr1—C17—O4	−55.5 (3)
Sr1ⁱⁱ—O1—C1—O2	−167.6 (13)	C1—Sr1—C17—O4	−78.7 (3)
Sr1—O1—C1—O2	−14.6 (5)	Sr1ⁱⁱ—Sr1—C17—O4	−20.2 (3)
Sr1ⁱⁱ—O1—C1—C2	16 (2)	Sr1ⁱ—Sr1—C17—O4	−179.6 (4)
Sr1—O1—C1—C2	169.1 (6)	O5—C17—C18—C19	179.2 (5)
Sr1ⁱⁱ—O1—C1—Sr1	−153.0 (17)	O4—C17—C18—C19	−1.7 (7)
Sr1—O2—C1—O1	16.4 (6)	O5—C17—C18—C20	52.1 (7)
Sr1—O2—C1—C2	−167.2 (5)	O4—C17—C18—C20	−128.8 (5)
O5ⁱ—Sr1—C1—O1	−156.7 (3)	C19—C18—C20—C25	−98.5 (6)
O1ⁱⁱ—Sr1—C1—O1	5.3 (3)	C17—C18—C20—C25	29.4 (7)
O1W—Sr1—C1—O1	124.3 (4)	C19—C18—C20—C21	79.5 (7)
O2—Sr1—C1—O1	−165.1 (5)	C17—C18—C20—C21	−152.6 (5)
O2W—Sr1—C1—O1	−67.6 (3)	C25—C20—C21—C22	−2.2 (8)
O4—Sr1—C1—O1	82.4 (3)	C18—C20—C21—C22	179.8 (5)
O5—Sr1—C1—O1	130.2 (3)	C20—C21—C22—C23	−0.7 (8)
C17—Sr1—C1—O1	106.6 (3)	C21—C22—C23—C24	3.3 (9)
Sr1ⁱⁱ—Sr1—C1—O1	3.6 (2)	C22—C23—C24—C25	−3.0 (8)
Sr1ⁱ—Sr1—C1—O1	164.1 (3)	C22—C23—C24—C26	175.8 (5)
O5ⁱ—Sr1—C1—O2	8.3 (3)	C21—C20—C25—C24	2.4 (8)
O1ⁱⁱ—Sr1—C1—O2	170.3 (3)	C18—C20—C25—C24	−179.6 (5)
O1W—Sr1—C1—O2	−70.7 (6)	C23—C24—C25—C20	0.1 (8)
O2W—Sr1—C1—O2	97.4 (3)	C26—C24—C25—C20	−178.7 (5)
O4—Sr1—C1—O2	−112.5 (3)	C23—C24—C26—O6	−143.7 (6)
O5—Sr1—C1—O2	−64.8 (3)	C25—C24—C26—O6	35.1 (8)
O1—Sr1—C1—O2	165.1 (5)	C23—C24—C26—C27	35.8 (8)
C17—Sr1—C1—O2	−88.4 (3)	C25—C24—C26—C27	−145.4 (5)
Sr1ⁱⁱ—Sr1—C1—O2	168.6 (4)	O6—C26—C27—C28	−145.7 (6)
Sr1ⁱ—Sr1—C1—O2	−30.8 (3)	C24—C26—C27—C28	34.8 (8)
O5ⁱ—Sr1—C1—C2	65.8 (19)	O6—C26—C27—C32	30.7 (9)
O1ⁱⁱ—Sr1—C1—C2	−132.2 (19)	C24—C26—C27—C32	−148.8 (5)
O1W—Sr1—C1—C2	−13 (2)	C32—C27—C28—C29	−1.1 (9)
O2—Sr1—C1—C2	57.5 (18)	C26—C27—C28—C29	175.3 (6)
O2W—Sr1—C1—C2	154.9 (19)	C27—C28—C29—C30	1.8 (10)
O4—Sr1—C1—C2	−55.1 (19)	C28—C29—C30—C31	−1.3 (12)
O5—Sr1—C1—C2	−7.3 (19)	C29—C30—C31—C32	0.1 (12)
O1—Sr1—C1—C2	−137 (2)	C30—C31—C32—C27	0.6 (10)
C17—Sr1—C1—C2	−30.9 (19)	C28—C27—C32—C31	−0.1 (9)
Sr1ⁱⁱ—Sr1—C1—C2	−133.9 (19)	C26—C27—C32—C31	−176.6 (6)
Sr1ⁱ—Sr1—C1—C2	26.6 (19)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W2···O2ⁱ	0.85 (1)	1.83 (1)	2.678 (5)	171 (6)
O2W—H2W2···O4ⁱⁱ	0.85 (1)	1.89 (2)	2.724 (5)	166 (6)

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

Experimental details

Crystal data
Chemical formula	[Sr(C₁₆H₁₃O₃)₂(H₂O)₂]
M_r	630.18
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	295
a, b, c (Å)	18.665 (4), 8.0406 (16), 19.377 (4)
β (°)	93.26 (3)
V (Å³)	2903.4 (10)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.91
Crystal size (mm)	0.30 × 0.25 × 0.18

Data collection
Diffractometer	Rigaku R-AXIS RAPID diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.598, 0.725
No. of measured, independent and observed [I > 2σ(I)] reflections	22141, 5107, 2941
R_int	0.087
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.050, 0.136, 1.08
No. of reflections	5107
No. of parameters	385
No. of restraints	7
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.69, −0.96

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEPII (Johnson, 1976).

Selected geometric parameters (Å, º) top

Sr1—O5ⁱ	2.496 (3)	Sr1—O2W	2.559 (4)
Sr1—O1ⁱⁱ	2.514 (3)	Sr1—O4	2.590 (4)
Sr1—O1W	2.529 (4)	Sr1—O5	2.772 (3)
Sr1—O2	2.557 (4)	Sr1—O1	2.816 (3)

O5ⁱ—Sr1—O1ⁱⁱ	150.60 (11)	O2W—Sr1—O4	147.50 (11)
O5ⁱ—Sr1—O1W	75.52 (13)	O5ⁱ—Sr1—O5	74.36 (12)
O1ⁱⁱ—Sr1—O1W	87.76 (11)	O1ⁱⁱ—Sr1—O5	125.00 (11)
O5ⁱ—Sr1—O2	77.86 (11)	O1W—Sr1—O5	75.31 (14)
O1ⁱⁱ—Sr1—O2	125.34 (10)	O2—Sr1—O5	76.14 (12)
O1W—Sr1—O2	145.14 (12)	O2W—Sr1—O5	161.83 (11)
O5ⁱ—Sr1—O2W	89.06 (11)	O4—Sr1—O5	48.03 (10)
O1ⁱⁱ—Sr1—O2W	73.17 (12)	O5ⁱ—Sr1—O1	123.47 (11)
O1W—Sr1—O2W	108.15 (16)	O1ⁱⁱ—Sr1—O1	77.71 (11)
O2—Sr1—O2W	93.41 (14)	O1W—Sr1—O1	159.64 (14)
O5ⁱ—Sr1—O4	122.37 (11)	O2—Sr1—O1	47.69 (10)
O1ⁱⁱ—Sr1—O4	80.61 (11)	O2W—Sr1—O1	81.43 (12)
O1W—Sr1—O4	89.33 (16)	O4—Sr1—O1	74.41 (11)
O2—Sr1—O4	86.23 (13)	O5—Sr1—O1	101.34 (10)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W2···O2ⁱ	0.852 (10)	1.833 (13)	2.678 (5)	171 (6)
O2W—H2W2···O4ⁱⁱ	0.852 (10)	1.889 (17)	2.724 (5)	166 (6)

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

Acknowledgements

The authors thank the Project of Heilongjiang Provincial Health Office (No. 2009–246) and Harbin Medical University for supporting this work.

References

Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
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Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan. Google Scholar
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Volume 66| Part 10| October 2010| Page m1183

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