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Acta Cryst. (2010). E66, m1183    [ doi:10.1107/S160053681003429X ]

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

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

Abstract top

In the title coordination polymer, [Sr(C16H13O3)2(H2O)2]n, the SrII 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 SrII 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.

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 SrII 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 SrII cation, two 2-(3-benzoylphenyl)propanoate ligands and two coordinated water molecules. The local coordination environment around the SrII 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 SrII 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%.

Refinement top

The H atoms were placed in calculated positions [C—H = 0.93 and 0.98 Å and Uiso(H) = 1.2Ueq (C) for aromatic H atoms and methyne H atoms, C—H = 0.96 Å and Uiso(H) = 1.5Ueq (C) for methyl H atoms] and were included in the refinement in the riding-model approximation. The H atoms of water molecules were located in difference Fourier maps and refined with the O—H distance restrained to 0.85 (1) Å and Uiso(H) = 1.5Ueq(O).

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
[Figure 1] Fig. 1. Molecular structure of the title polymer with 30% probability ellipsoid for the non-H atoms.
[Figure 2] 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
Mr = 630.18Dx = 1.442 Mg m−3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 11966 reflections
a = 18.665 (4) Åθ = 3.1–25.0°
b = 8.0406 (16) ŵ = 1.91 mm−1
c = 19.377 (4) ÅT = 295 K
β = 93.26 (3)°Prism, colorless
V = 2903.4 (10) Å30.30 × 0.25 × 0.18 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer		5107 independent reflections
Radiation source: fine-focus sealed tube2941 reflections with I > 2σ(I)
graphiteRint = 0.087
Detector resolution: 10.000 pixels mm-1θmax = 25.0°, θmin = 3.1°
ω scansh = −22→22
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)		k = −9→9
Tmin = 0.598, Tmax = 0.725l = −23→19
22141 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.050H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.136 w = 1/[σ2(Fo2) + (0.0533P)2 + 1.5847P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
5107 reflectionsΔρmax = 0.69 e Å−3
385 parametersΔρmin = −0.96 e Å−3
7 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0013 (4)
Crystal data top
[Sr(C16H13O3)2(H2O)2]V = 2903.4 (10) Å3
Mr = 630.18Z = 4
Monoclinic, P21/nMo Kα radiation
a = 18.665 (4) ŵ = 1.91 mm−1
b = 8.0406 (16) ÅT = 295 K
c = 19.377 (4) Å0.30 × 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)
Tmin = 0.598, Tmax = 0.725Rint = 0.087
22141 measured reflectionsθmax = 25.0°
Refinement top
R[F2 > 2σ(F2)] = 0.050H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.136Δρmax = 0.69 e Å−3
S = 1.08Δρmin = −0.96 e Å−3
5107 reflectionsAbsolute structure: ?
385 parametersFlack parameter: ?
7 restraintsRogers parameter: ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sr10.48764 (2)0.75146 (5)0.52610 (2)0.04083 (19)
O1W0.3724 (2)0.6001 (5)0.5485 (3)0.0869 (15)
H1W10.345 (3)0.620 (7)0.581 (3)0.130*
H1W20.373 (4)0.496 (2)0.541 (3)0.130*
O10.58168 (18)0.9811 (4)0.46912 (17)0.0504 (9)
O2W0.5312 (2)0.8995 (4)0.6376 (2)0.0639 (11)
H2W10.563 (2)0.862 (6)0.667 (2)0.096*
H2W20.538 (3)1.0040 (18)0.634 (3)0.096*
O20.61427 (19)0.7219 (4)0.4837 (2)0.0614 (10)
O30.5860 (3)0.6644 (6)0.1710 (3)0.121 (2)
O40.4452 (2)0.7775 (4)0.39694 (18)0.0623 (11)
O50.47219 (19)0.5182 (4)0.42097 (18)0.0556 (10)
O60.2021 (3)0.3645 (6)0.4167 (3)0.1007 (16)
C10.6216 (3)0.8618 (6)0.4568 (3)0.0490 (13)
C20.6843 (4)0.8805 (7)0.4118 (4)0.099 (3)
H20.72510.87150.44570.119*
C30.6965 (5)1.0412 (7)0.3813 (4)0.123 (3)
H3A0.74221.04130.36100.184*
H3B0.69601.12540.41640.184*
H3C0.65931.06360.34630.184*
C40.6951 (4)0.7317 (8)0.3669 (4)0.076 (2)
C50.7489 (4)0.6203 (8)0.3800 (4)0.078 (2)
H50.78100.63730.41780.094*
C60.7570 (4)0.4815 (7)0.3384 (4)0.0743 (19)
H60.79450.40800.34900.089*
C70.7110 (4)0.4507 (7)0.2822 (3)0.0685 (17)
H70.71640.35620.25530.082*
C80.6564 (4)0.5628 (7)0.2661 (4)0.0669 (17)
C90.6493 (4)0.7039 (7)0.3090 (4)0.076 (2)
H90.61290.78010.29810.092*
C100.6085 (4)0.5418 (8)0.2023 (4)0.077 (2)
C110.5888 (3)0.3725 (8)0.1769 (4)0.0702 (17)
C120.5806 (4)0.3459 (10)0.1070 (5)0.095 (2)
H120.58830.43290.07670.114*
C130.5614 (5)0.1937 (13)0.0815 (5)0.114 (3)
H130.55820.17600.03400.137*
C140.5467 (4)0.0669 (11)0.1253 (6)0.110 (3)
H140.5320−0.03570.10750.133*
C150.5536 (4)0.0905 (10)0.1952 (5)0.098 (2)
H150.54360.00430.22510.117*
C160.5757 (4)0.2436 (8)0.2210 (4)0.0779 (18)
H160.58180.25940.26860.093*
C170.4514 (3)0.6286 (6)0.3793 (3)0.0474 (13)
C180.4340 (3)0.5796 (6)0.3037 (3)0.0538 (14)
H180.47910.54120.28550.065*
C190.4084 (4)0.7250 (7)0.2587 (3)0.084 (2)
H19A0.40050.68840.21180.126*
H19B0.44400.81120.26110.126*
H19C0.36430.76740.27500.126*
C200.3822 (3)0.4346 (6)0.2974 (3)0.0484 (13)
C210.3833 (3)0.3290 (7)0.2406 (3)0.0553 (14)
H210.41580.34940.20700.066*
C220.3376 (3)0.1952 (7)0.2326 (3)0.0620 (16)
H220.33910.12720.19390.074*
C230.2894 (3)0.1624 (7)0.2824 (3)0.0607 (15)
H230.26020.06890.27840.073*
C240.2845 (3)0.2682 (6)0.3384 (3)0.0547 (14)
C250.3314 (3)0.4039 (6)0.3452 (3)0.0535 (14)
H250.32840.47510.38270.064*
C260.2298 (3)0.2443 (7)0.3910 (3)0.0646 (15)
C270.2095 (3)0.0740 (7)0.4110 (3)0.0587 (15)
C280.2581 (4)−0.0550 (7)0.4146 (3)0.0701 (17)
H280.3045−0.03820.40100.084*
C290.2382 (5)−0.2089 (8)0.4383 (4)0.089 (2)
H290.2718−0.29430.44170.107*
C300.1708 (6)−0.2376 (10)0.4565 (4)0.104 (3)
H300.1580−0.34280.47150.125*
C310.1211 (4)−0.1121 (11)0.4530 (4)0.096 (2)
H310.0746−0.13250.46570.115*
C320.1397 (3)0.0456 (8)0.4305 (3)0.0731 (18)
H320.10610.13110.42860.088*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.0499 (3)0.0273 (3)0.0458 (3)0.0009 (2)0.0062 (2)0.0017 (2)
O1W0.069 (3)0.039 (2)0.158 (5)−0.001 (2)0.052 (3)0.004 (3)
O10.054 (2)0.0337 (19)0.064 (2)0.0082 (17)0.0082 (18)0.0007 (17)
O2W0.095 (3)0.042 (2)0.053 (3)0.003 (2)−0.017 (2)0.0068 (18)
O20.064 (2)0.035 (2)0.089 (3)0.0039 (17)0.029 (2)0.0076 (18)
O30.170 (6)0.065 (3)0.127 (5)0.017 (3)−0.008 (4)0.032 (3)
O40.097 (3)0.035 (2)0.053 (2)0.0004 (19)−0.015 (2)0.0016 (16)
O50.076 (3)0.0331 (19)0.057 (2)0.0020 (18)−0.0084 (19)0.0084 (17)
O60.103 (4)0.059 (3)0.145 (5)0.002 (3)0.047 (3)−0.016 (3)
C10.055 (3)0.035 (3)0.058 (4)−0.004 (3)0.009 (3)−0.006 (3)
C20.132 (6)0.045 (4)0.130 (6)−0.018 (4)0.091 (5)−0.021 (4)
C30.195 (9)0.053 (4)0.131 (7)−0.034 (5)0.100 (6)−0.019 (4)
C40.086 (5)0.050 (4)0.096 (5)−0.023 (4)0.052 (4)−0.013 (4)
C50.076 (4)0.060 (4)0.103 (5)−0.009 (4)0.043 (4)−0.014 (4)
C60.071 (4)0.048 (4)0.106 (6)−0.002 (3)0.030 (4)−0.011 (4)
C70.081 (5)0.051 (4)0.076 (5)0.001 (3)0.033 (4)−0.009 (3)
C80.077 (4)0.043 (3)0.083 (5)0.001 (3)0.027 (4)0.010 (3)
C90.085 (5)0.036 (3)0.114 (6)0.008 (3)0.056 (5)0.015 (3)
C100.090 (5)0.047 (4)0.099 (6)0.011 (4)0.037 (4)0.019 (4)
C110.072 (4)0.063 (4)0.076 (5)0.009 (3)0.012 (4)0.016 (4)
C120.095 (6)0.081 (6)0.108 (7)0.006 (4)0.006 (5)0.012 (5)
C130.121 (7)0.108 (7)0.111 (7)0.015 (6)−0.008 (6)−0.002 (6)
C140.100 (6)0.079 (6)0.149 (9)0.006 (5)−0.030 (6)−0.016 (6)
C150.087 (5)0.070 (5)0.135 (8)−0.002 (4)−0.003 (5)0.020 (5)
C160.082 (4)0.059 (4)0.095 (5)0.005 (4)0.019 (4)0.016 (4)
C170.054 (3)0.036 (3)0.051 (3)−0.009 (3)−0.003 (3)0.002 (3)
C180.066 (4)0.046 (3)0.048 (3)−0.010 (3)−0.006 (3)0.001 (2)
C190.121 (6)0.066 (4)0.062 (4)−0.029 (4)−0.026 (4)0.021 (3)
C200.058 (3)0.040 (3)0.046 (3)0.003 (3)−0.006 (3)0.003 (2)
C210.072 (4)0.048 (3)0.045 (3)0.002 (3)−0.007 (3)0.003 (3)
C220.077 (4)0.047 (3)0.060 (4)0.002 (3)−0.008 (3)−0.009 (3)
C230.069 (4)0.043 (3)0.068 (4)−0.004 (3)−0.009 (3)−0.008 (3)
C240.056 (3)0.047 (3)0.060 (3)−0.002 (3)−0.002 (3)−0.002 (3)
C250.060 (4)0.041 (3)0.059 (4)0.003 (3)−0.009 (3)−0.005 (3)
C260.065 (4)0.049 (3)0.078 (4)−0.004 (3)0.000 (3)−0.009 (3)
C270.062 (4)0.057 (4)0.056 (4)−0.004 (3)−0.003 (3)−0.006 (3)
C280.082 (5)0.057 (4)0.070 (4)0.006 (4)0.001 (3)−0.002 (3)
C290.134 (7)0.062 (5)0.073 (5)0.009 (5)0.007 (5)−0.002 (3)
C300.173 (9)0.061 (5)0.082 (5)−0.023 (6)0.028 (6)−0.002 (4)
C310.106 (6)0.100 (6)0.085 (5)−0.038 (5)0.026 (5)−0.014 (5)
C320.076 (5)0.074 (4)0.070 (4)−0.008 (4)0.008 (4)−0.013 (3)
Geometric parameters (Å, °) top
Sr1—O5i2.496 (3)C11—C121.370 (9)
Sr1—O1ii2.514 (3)C11—C161.375 (8)
Sr1—O1W2.529 (4)C12—C131.361 (11)
Sr1—O22.557 (4)C12—H120.9300
Sr1—O2W2.559 (4)C13—C141.363 (11)
Sr1—O42.590 (4)C13—H130.9300
Sr1—O52.772 (3)C14—C151.367 (11)
Sr1—O12.816 (3)C14—H140.9300
Sr1—C13.037 (5)C15—C161.383 (9)
Sr1—C173.050 (5)C15—H150.9300
O1W—H1W10.85 (6)C16—H160.9300
O1W—H1W20.852 (10)C17—C181.535 (7)
O1—C11.246 (5)C18—C191.519 (7)
O1—Sr1ii2.514 (3)C18—C201.515 (7)
O2W—H2W10.85 (4)C18—H180.9800
O2W—H2W20.852 (10)C19—H19A0.9600
O2—C11.251 (6)C19—H19B0.9600
O3—C101.220 (7)C19—H19C0.9600
O4—C171.252 (6)C20—C251.384 (7)
O5—C171.246 (5)C20—C211.392 (7)
O5—Sr1i2.496 (3)C21—C221.377 (7)
O6—C261.217 (6)C21—H210.9300
C1—C21.505 (7)C22—C231.381 (8)
C2—C31.445 (6)C22—H220.9300
C2—C41.500 (8)C23—C241.386 (7)
C2—H20.9800C23—H230.9300
C3—H3A0.9600C24—C251.400 (7)
C3—H3B0.9600C24—C261.494 (8)
C3—H3C0.9600C25—H250.9300
C4—C51.358 (9)C26—C271.479 (8)
C4—C91.389 (10)C27—C281.378 (8)
C5—C61.389 (8)C27—C321.395 (8)
C5—H50.9300C28—C291.378 (8)
C6—C71.372 (8)C28—H280.9300
C6—H60.9300C29—C301.345 (11)
C7—C81.382 (8)C29—H290.9300
C7—H70.9300C30—C311.369 (10)
C8—C91.417 (8)C30—H300.9300
C8—C101.494 (9)C31—C321.391 (9)
C9—H90.9300C31—H310.9300
C10—C111.487 (9)C32—H320.9300
O5i—Sr1—O1ii150.60 (11)H3B—C3—H3C109.5
O5i—Sr1—O1W75.52 (13)C5—C4—C9117.3 (6)
O1ii—Sr1—O1W87.76 (11)C5—C4—C2122.7 (8)
O5i—Sr1—O277.86 (11)C9—C4—C2120.0 (7)
O1ii—Sr1—O2125.34 (10)C4—C5—C6121.7 (7)
O1W—Sr1—O2145.14 (12)C4—C5—H5119.1
O5i—Sr1—O2W89.06 (11)C6—C5—H5119.1
O1ii—Sr1—O2W73.17 (12)C7—C6—C5121.4 (6)
O1W—Sr1—O2W108.15 (16)C7—C6—H6119.3
O2—Sr1—O2W93.41 (14)C5—C6—H6119.3
O5i—Sr1—O4122.37 (11)C6—C7—C8118.8 (6)
O1ii—Sr1—O480.61 (11)C6—C7—H7120.6
O1W—Sr1—O489.33 (16)C8—C7—H7120.6
O2—Sr1—O486.23 (13)C7—C8—C9118.9 (7)
O2W—Sr1—O4147.50 (11)C7—C8—C10120.7 (6)
O5i—Sr1—O574.36 (12)C9—C8—C10120.3 (6)
O1ii—Sr1—O5125.00 (11)C4—C9—C8121.9 (7)
O1W—Sr1—O575.31 (14)C4—C9—H9119.1
O2—Sr1—O576.14 (12)C8—C9—H9119.1
O2W—Sr1—O5161.83 (11)O3—C10—C11120.2 (7)
O4—Sr1—O548.03 (10)O3—C10—C8119.5 (6)
O5i—Sr1—O1123.47 (11)C11—C10—C8120.3 (6)
O1ii—Sr1—O177.71 (11)C12—C11—C16118.9 (7)
O1W—Sr1—O1159.64 (14)C12—C11—C10118.8 (6)
O2—Sr1—O147.69 (10)C16—C11—C10122.2 (7)
O2W—Sr1—O181.43 (12)C13—C12—C11120.7 (8)
O4—Sr1—O174.41 (11)C13—C12—H12119.6
O5—Sr1—O1101.34 (10)C11—C12—H12119.6
O5i—Sr1—C1101.54 (13)C12—C13—C14120.3 (9)
O1ii—Sr1—C1101.82 (13)C12—C13—H13119.8
O1W—Sr1—C1160.99 (16)C14—C13—H13119.8
O2—Sr1—C123.92 (11)C13—C14—C15120.1 (9)
O2W—Sr1—C190.44 (14)C13—C14—H14119.9
O4—Sr1—C176.29 (14)C15—C14—H14119.9
O5—Sr1—C185.78 (12)C14—C15—C16119.5 (8)
O1—Sr1—C124.20 (10)C14—C15—H15120.3
O5i—Sr1—C1798.46 (13)C16—C15—H15120.3
O1ii—Sr1—C17102.95 (13)C11—C16—C15120.4 (8)
O1W—Sr1—C1781.86 (16)C11—C16—H16119.8
O2—Sr1—C1780.23 (13)C15—C16—H16119.8
O2W—Sr1—C17168.83 (13)O5—C17—O4122.3 (5)
O4—Sr1—C1723.91 (11)O5—C17—C18118.5 (5)
O5—Sr1—C1724.12 (11)O4—C17—C18119.2 (4)
O1—Sr1—C1787.53 (12)O5—C17—Sr165.3 (3)
C1—Sr1—C1780.01 (13)O4—C17—Sr157.0 (3)
O5i—Sr1—Sr1ii154.28 (8)C18—C17—Sr1175.9 (3)
O1ii—Sr1—Sr1ii41.47 (7)C19—C18—C20111.6 (4)
O1W—Sr1—Sr1ii127.72 (10)C19—C18—C17113.1 (5)
O2—Sr1—Sr1ii83.90 (7)C20—C18—C17111.9 (4)
O2W—Sr1—Sr1ii73.97 (8)C19—C18—H18106.6
O4—Sr1—Sr1ii73.69 (7)C20—C18—H18106.6
O5—Sr1—Sr1ii118.70 (7)C17—C18—H18106.6
O1—Sr1—Sr1ii36.24 (7)C18—C19—H19A109.5
C1—Sr1—Sr1ii60.37 (10)C18—C19—H19B109.5
C17—Sr1—Sr1ii96.11 (10)H19A—C19—H19B109.5
O5i—Sr1—Sr1i39.46 (8)C18—C19—H19C109.5
O1ii—Sr1—Sr1i153.66 (8)H19A—C19—H19C109.5
O1W—Sr1—Sr1i71.59 (9)H19B—C19—H19C109.5
O2—Sr1—Sr1i73.55 (7)C25—C20—C21117.4 (5)
O2W—Sr1—Sr1i128.12 (8)C25—C20—C18122.9 (5)
O4—Sr1—Sr1i82.92 (7)C21—C20—C18119.7 (5)
O5—Sr1—Sr1i34.90 (7)C22—C21—C20122.0 (5)
O1—Sr1—Sr1i117.22 (7)C22—C21—H21119.0
C1—Sr1—Sr1i94.03 (10)C20—C21—H21119.0
C17—Sr1—Sr1i59.01 (10)C21—C22—C23119.6 (5)
Sr1ii—Sr1—Sr1i148.45 (2)C21—C22—H22120.2
Sr1—O1W—H1W1126 (5)C23—C22—H22120.2
Sr1—O1W—H1W2115 (4)C22—C23—C24120.4 (5)
H1W1—O1W—H1W2109 (6)C22—C23—H23119.8
C1—O1—Sr1ii168.6 (3)C24—C23—H23119.8
C1—O1—Sr187.9 (3)C23—C24—C25118.8 (5)
Sr1ii—O1—Sr1102.29 (11)C23—C24—C26122.2 (5)
Sr1—O2W—H2W1125 (4)C25—C24—C26118.9 (5)
Sr1—O2W—H2W2115 (4)C20—C25—C24121.7 (5)
H2W1—O2W—H2W2108 (5)C20—C25—H25119.1
C1—O2—Sr1100.1 (3)C24—C25—H25119.1
C17—O4—Sr199.1 (3)O6—C26—C27120.4 (6)
C17—O5—Sr1i163.7 (3)O6—C26—C24120.0 (5)
C17—O5—Sr190.5 (3)C27—C26—C24119.6 (5)
Sr1i—O5—Sr1105.64 (12)C28—C27—C32119.0 (6)
O1—C1—O2122.1 (5)C28—C27—C26122.1 (6)
O1—C1—C2121.8 (5)C32—C27—C26118.7 (6)
O2—C1—C2116.0 (5)C29—C28—C27120.2 (7)
O1—C1—Sr167.9 (3)C29—C28—H28119.9
O2—C1—Sr156.0 (3)C27—C28—H28119.9
C2—C1—Sr1166.3 (4)C30—C29—C28121.0 (8)
C3—C2—C4116.5 (6)C30—C29—H29119.5
C3—C2—C1118.2 (5)C28—C29—H29119.5
C4—C2—C1113.0 (5)C29—C30—C31120.1 (7)
C3—C2—H2101.8C29—C30—H30120.0
C4—C2—H2101.8C31—C30—H30120.0
C1—C2—H2101.8C30—C31—C32120.5 (7)
C2—C3—H3A109.5C30—C31—H31119.8
C2—C3—H3B109.5C32—C31—H31119.8
H3A—C3—H3B109.5C31—C32—C27119.2 (6)
C2—C3—H3C109.5C31—C32—H32120.4
H3A—C3—H3C109.5C27—C32—H32120.4
O5i—Sr1—O1—C127.6 (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—C3131.0 (16)
O2—Sr1—O1—C18.1 (3)O1—C1—C2—C4−142.6 (6)
O2W—Sr1—O1—C1110.8 (3)O2—C1—C2—C441.0 (9)
O4—Sr1—O1—C1−91.2 (3)Sr1—C1—C2—C4−10 (2)
O5—Sr1—O1—C1−51.0 (3)C3—C2—C4—C5112.9 (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—C974.9 (8)
O5i—Sr1—O1—Sr1ii−157.66 (11)C9—C4—C5—C6−1.6 (8)
O1ii—Sr1—O1—Sr1ii0.0C2—C4—C5—C6178.7 (5)
O1W—Sr1—O1—Sr1ii45.4 (4)C4—C5—C6—C70.0 (9)
O2—Sr1—O1—Sr1ii−177.2 (2)C5—C6—C7—C81.4 (9)
O2W—Sr1—O1—Sr1ii−74.52 (13)C6—C7—C8—C9−1.0 (8)
O4—Sr1—O1—Sr1ii83.54 (13)C6—C7—C8—C10175.2 (5)
O5—Sr1—O1—Sr1ii123.71 (12)C5—C4—C9—C81.9 (9)
C1—Sr1—O1—Sr1ii174.7 (3)C2—C4—C9—C8−178.4 (5)
C17—Sr1—O1—Sr1ii103.83 (14)C7—C8—C9—C4−0.6 (8)
Sr1i—Sr1—O1—Sr1ii156.83 (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—O330.8 (9)
O1W—Sr1—O2—C1147.5 (4)C7—C8—C10—C1134.2 (8)
O2W—Sr1—O2—C1−83.4 (3)C9—C8—C10—C11−149.6 (6)
O4—Sr1—O2—C164.1 (3)O3—C10—C11—C1234.6 (10)
O5—Sr1—O2—C1111.7 (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—C187.4 (3)C8—C10—C11—C1637.5 (9)
Sr1ii—Sr1—O2—C1−9.9 (3)C16—C11—C12—C13−1.3 (11)
Sr1i—Sr1—O2—C1147.8 (3)C10—C11—C12—C13−178.9 (7)
O5i—Sr1—O4—C171.2 (4)C11—C12—C13—C143.0 (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—C1774.3 (3)C12—C11—C16—C15−1.1 (10)
O2W—Sr1—O4—C17164.7 (3)C10—C11—C16—C15176.4 (6)
O5—Sr1—O4—C17−0.4 (3)C14—C15—C16—C111.8 (11)
O1—Sr1—O4—C17121.3 (3)Sr1i—O5—C17—O4−174.3 (9)
C1—Sr1—O4—C1796.3 (3)Sr1—O5—C17—O4−0.8 (5)
Sr1ii—Sr1—O4—C17159.0 (3)Sr1i—O5—C17—C184.7 (15)
Sr1i—Sr1—O4—C170.4 (3)Sr1—O5—C17—C18178.2 (4)
O5i—Sr1—O5—C17−178.1 (4)Sr1i—O5—C17—Sr1−173.5 (13)
O1ii—Sr1—O5—C1726.6 (3)Sr1—O4—C17—O50.9 (6)
O1W—Sr1—O5—C17103.1 (3)Sr1—O4—C17—C18−178.2 (4)
O2—Sr1—O5—C17−97.1 (3)O5i—Sr1—C17—O51.8 (4)
O2W—Sr1—O5—C17−153.3 (4)O1ii—Sr1—C17—O5−157.9 (3)
O4—Sr1—O5—C170.4 (3)O1W—Sr1—C17—O5−72.1 (3)
O1—Sr1—O5—C17−56.3 (3)O2—Sr1—C17—O577.9 (3)
C1—Sr1—O5—C17−74.9 (3)O2W—Sr1—C17—O5133.8 (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—O5125.3 (3)
O5i—Sr1—O5—Sr1i0.0C1—Sr1—C17—O5102.2 (3)
O1ii—Sr1—O5—Sr1i−155.29 (11)Sr1ii—Sr1—C17—O5160.6 (3)
O1W—Sr1—O5—Sr1i−78.75 (16)Sr1i—Sr1—C17—O51.3 (2)
O2—Sr1—O5—Sr1i81.03 (14)O5i—Sr1—C17—O4−179.0 (3)
O2W—Sr1—O5—Sr1i24.8 (4)O1ii—Sr1—C17—O421.3 (3)
O4—Sr1—O5—Sr1i178.6 (2)O1W—Sr1—C17—O4107.1 (3)
O1—Sr1—O5—Sr1i121.86 (12)O2—Sr1—C17—O4−103.0 (3)
C1—Sr1—O5—Sr1i103.23 (15)O2W—Sr1—C17—O4−47.1 (9)
C17—Sr1—O5—Sr1i178.1 (4)O5—Sr1—C17—O4179.2 (5)
Sr1ii—Sr1—O5—Sr1i155.97 (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—C216 (2)Sr1i—Sr1—C17—O4−179.6 (4)
Sr1—O1—C1—C2169.1 (6)O5—C17—C18—C19179.2 (5)
Sr1ii—O1—C1—Sr1−153.0 (17)O4—C17—C18—C19−1.7 (7)
Sr1—O2—C1—O116.4 (6)O5—C17—C18—C2052.1 (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—O15.3 (3)C17—C18—C20—C2529.4 (7)
O1W—Sr1—C1—O1124.3 (4)C19—C18—C20—C2179.5 (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—O182.4 (3)C18—C20—C21—C22179.8 (5)
O5—Sr1—C1—O1130.2 (3)C20—C21—C22—C23−0.7 (8)
C17—Sr1—C1—O1106.6 (3)C21—C22—C23—C243.3 (9)
Sr1ii—Sr1—C1—O13.6 (2)C22—C23—C24—C25−3.0 (8)
Sr1i—Sr1—C1—O1164.1 (3)C22—C23—C24—C26175.8 (5)
O5i—Sr1—C1—O28.3 (3)C21—C20—C25—C242.4 (8)
O1ii—Sr1—C1—O2170.3 (3)C18—C20—C25—C24−179.6 (5)
O1W—Sr1—C1—O2−70.7 (6)C23—C24—C25—C200.1 (8)
O2W—Sr1—C1—O297.4 (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—O635.1 (8)
O1—Sr1—C1—O2165.1 (5)C23—C24—C26—C2735.8 (8)
C17—Sr1—C1—O2−88.4 (3)C25—C24—C26—C27−145.4 (5)
Sr1ii—Sr1—C1—O2168.6 (4)O6—C26—C27—C28−145.7 (6)
Sr1i—Sr1—C1—O2−30.8 (3)C24—C26—C27—C2834.8 (8)
O5i—Sr1—C1—C265.8 (19)O6—C26—C27—C3230.7 (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—C257.5 (18)C26—C27—C28—C29175.3 (6)
O2W—Sr1—C1—C2154.9 (19)C27—C28—C29—C301.8 (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—C320.1 (12)
O1—Sr1—C1—C2−137 (2)C30—C31—C32—C270.6 (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—C226.6 (19)
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1.
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W2···O2i0.85 (1)1.83 (1)2.678 (5)171 (6)
O2W—H2W2···O4ii0.85 (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.
Table 1
Selected geometric parameters (Å, °) top
Sr1—O5i2.496 (3)Sr1—O2W2.559 (4)
Sr1—O1ii2.514 (3)Sr1—O42.590 (4)
Sr1—O1W2.529 (4)Sr1—O52.772 (3)
Sr1—O22.557 (4)Sr1—O12.816 (3)
O5i—Sr1—O1ii150.60 (11)O2W—Sr1—O4147.50 (11)
O5i—Sr1—O1W75.52 (13)O5i—Sr1—O574.36 (12)
O1ii—Sr1—O1W87.76 (11)O1ii—Sr1—O5125.00 (11)
O5i—Sr1—O277.86 (11)O1W—Sr1—O575.31 (14)
O1ii—Sr1—O2125.34 (10)O2—Sr1—O576.14 (12)
O1W—Sr1—O2145.14 (12)O2W—Sr1—O5161.83 (11)
O5i—Sr1—O2W89.06 (11)O4—Sr1—O548.03 (10)
O1ii—Sr1—O2W73.17 (12)O5i—Sr1—O1123.47 (11)
O1W—Sr1—O2W108.15 (16)O1ii—Sr1—O177.71 (11)
O2—Sr1—O2W93.41 (14)O1W—Sr1—O1159.64 (14)
O5i—Sr1—O4122.37 (11)O2—Sr1—O147.69 (10)
O1ii—Sr1—O480.61 (11)O2W—Sr1—O181.43 (12)
O1W—Sr1—O489.33 (16)O4—Sr1—O174.41 (11)
O2—Sr1—O486.23 (13)O5—Sr1—O1101.34 (10)
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1.
Table 2
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W2···O2i0.85 (1)1.83 (1)2.678 (5)171 (6)
O2W—H2W2···O4ii0.85 (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.
Acknowledgements top

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

references
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