catena-Poly[[aqua­[3-(3-pyrid­yl)acrylato]gadolinium(III)]-bis­[μ-3-(3-pyrid­yl)acrylato]]

Qiu, Z.-H.; Liang, F.-P.; Ruan, Q.-F.; Chen, Z.-L.

doi:10.1107/S1600536808012981

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 6| June 2008| Page m789

doi:10.1107/S1600536808012981

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catena-Poly[[aqua[3-(3-pyridyl)acrylato]gadolinium(III)]-bis[μ-3-(3-pyridyl)acrylato]]

Zhi-Hui Qiu,^a,^b Fu-Pei Liang,^a ^* Qing-Feng Ruan ^c and Zi-Lu Chen ^a

^aCollege of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin 541004, People's Republic of China, ^bFaculty of Earth Sciences, China University of Geosciences, Wuhan 430074, People's Republic of China, and ^cDepartment of Resources and Environmental Engineering, Guilin University of Technology, Guilin 541004, People's Republic of China
^*Correspondence e-mail: fupeiliang@yahoo.cn

(Received 3 April 2008; accepted 2 May 2008; online 10 May 2008)

In the title compound, [Gd(C₈H₆NO₂)₃(H₂O)]_n, the gadolinium(III) ion is coordinated by eight carboxylate O atoms and one water molecule. The carboxylate ligands bridge pairs of gadolinium(III) ions, forming a zigzag chain along [100]. Hydrogen bonds link the chains into sheets parallel to (001).

Related literature

For related literature, see: Ayyappan et al. (2001 ); Gunning & Cahill (2005 ); Zhang et al. (2000 ). For related structures, see: Liu et al. (2004 , 2006 ); Zhou et al. (2004 ).

Experimental

Crystal data

[Gd(C₈H₆NO₂)₃(H₂O)]
M_r = 619.68
Triclinic, $[P \overline 1]$
a = 6.2118 (7) Å
b = 12.7222 (14) Å
c = 15.6601 (18) Å
α = 111.741 (2)°
β = 90.309 (2)°
γ = 95.260 (2)°
V = 1143.7 (2) Å³
Z = 2
Mo Kα radiation
μ = 2.95 mm⁻¹
T = 294 (2) K
0.24 × 0.16 × 0.10 mm

Data collection

Bruker SMART 1000 diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2007 ) T_min = 0.538, T_max = 0.757
5840 measured reflections
3998 independent reflections
3745 reflections with I > 2σ(I)
R_int = 0.024

Refinement

R[F² > 2σ(F²)] = 0.027
wR(F²) = 0.070
S = 1.04
3998 reflections
324 parameters
3 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 1.46 e Å⁻³
Δρ_min = −2.22 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O7—H7A⋯N1ⁱ	0.853 (10)	1.891 (18)	2.727 (4)	166 (5)
O7—H7B⋯O3ⁱⁱ	0.850 (10)	1.908 (13)	2.752 (3)	172 (4)
Symmetry codes: (i) -x, -y, -z; (ii) x+1, y, z.

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Bruker, 2007); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808012981/om2225sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808012981/om2225Isup2.hkl

checkCIF report

Comment top

The bifunctional ligand 3-pyridylacrylic acid (HTPA) is a potential multidentate ligand,and several types of complexes of HTPA have been studied (Ayyappan et al. ,2001; Gunning & Cahill, 2005; Zhang et al., 2000). Until now, however, only a few crystallographic studies of 4f-block metal complexes of HTPA have been reported (Liu et al., 2006; Liu et al., 2004; Zhou et al., 2004).

Here, we reported the synthesis and structure of the title complex, [Gd(TPA)₃(H₂O)]_n (Fig.1), whose structure consists of a repeating unit of formula [Gd(TPA)₃(H₂O)]. Each Gd^III centre is coordinated by eight carboxylate O atoms and one water molecule. The gadolinium(III) ions are joined into a coordination polymer chain along [100] (Fig.2), reinforced by O—H···O hydrogen bonds. Adjacent [100] chains are linked by O—H···N hydrogen bonds, forming sheets parallel to (001) (Fig.3).

Related literature top

For related literature, see: Ayyappan et al. (2001); Gunning & Cahill (2005); Zhang et al. (2000). For related structures, see: Liu et al. (2004, 2006); Zhou et al. (2004).

Experimental top

A mixture of Gd(NO₃)₃^.6H₂O (0.25 mmol, 0.110 g), 3-pyridylacrylic acid (1.25 mmol,0.186 g), H₂O (14 ml) was sealed in a 25 ml Teflon-lined stainless reactor and heated at 438 K for four days under autogenous pressure, then followed by slow cooling to room temperature, when a few colourless crystals were obtained. Analysis:found C 46.55, H 3.28, N 6.85%; C₂₄H₂₀GdN₃O₇ requires C 46.48, H 3.23, N 6.78%.

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Bruker, 2007); software used to prepare material for publication: SHELXTL (Bruker, 2007).

Figures top

	Fig. 1. A portion of the structure showing the coordination environment of the Gd^III ion, with displacement ellipsoids at the 50% probability level. H atoms are shown as small spheres of arbitrary radii. [Symmetry codes: (a) -x,1-y,-z; (b)1-x,1-y,-z.]
	Fig. 2. Part of a chain structure along the a axis. All H atoms are omitted.
	Fig. 3. A packing diagram viewed along the a axis.

catena-Poly[[aqua[3-(3-pyridyl)acrylato]gadolinium(III)]- bis[µ-3-(3-pyridyl)acrylato]] top

Crystal data top

[Gd(C₈H₆NO₂)₃(H₂O)]	Z = 2
M_r = 619.68	F(000) = 610
Triclinic, P1	D_x = 1.799 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.2118 (7) Å	Cell parameters from 5157 reflections
b = 12.7222 (14) Å	θ = 2.7–25.9°
c = 15.6601 (18) Å	µ = 2.95 mm⁻¹
α = 111.741 (2)°	T = 294 K
β = 90.309 (2)°	Block, colourless
γ = 95.260 (2)°	0.24 × 0.16 × 0.10 mm
V = 1143.7 (2) Å³

Data collection top

Bruker SMART 1000 diffractometer	3998 independent reflections
Radiation source: fine-focus sealed tube	3745 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.024
ϕ and ω scans	θ_max = 25.0°, θ_min = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −3→7
T_min = 0.538, T_max = 0.757	k = −15→14
5840 measured reflections	l = −18→18

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.070	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.0466P)²] where P = (F_o² + 2F_c²)/3
3998 reflections	(Δ/σ)_max = 0.001
324 parameters	Δρ_max = 1.46 e Å⁻³
3 restraints	Δρ_min = −2.22 e Å⁻³

Crystal data top

[Gd(C₈H₆NO₂)₃(H₂O)]	γ = 95.260 (2)°
M_r = 619.68	V = 1143.7 (2) Å³
Triclinic, P1	Z = 2
a = 6.2118 (7) Å	Mo Kα radiation
b = 12.7222 (14) Å	µ = 2.95 mm⁻¹
c = 15.6601 (18) Å	T = 294 K
α = 111.741 (2)°	0.24 × 0.16 × 0.10 mm
β = 90.309 (2)°

Data collection top

Bruker SMART 1000 diffractometer	3998 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2007)	3745 reflections with I > 2σ(I)
T_min = 0.538, T_max = 0.757	R_int = 0.024
5840 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.027	3 restraints
wR(F²) = 0.070	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	Δρ_max = 1.46 e Å⁻³
3998 reflections	Δρ_min = −2.22 e Å⁻³
324 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
Gd1	0.24371 (2)	0.472144 (12)	0.075317 (10)	0.01434 (8)
O1	0.0775 (4)	0.2748 (2)	0.01956 (19)	0.0278 (6)
O2	−0.0886 (4)	0.38753 (19)	−0.03041 (16)	0.0186 (5)
O3	−0.0667 (4)	0.5066 (2)	0.17142 (16)	0.0234 (5)
O4	0.1965 (4)	0.4402 (2)	0.22361 (19)	0.0347 (7)
O5	0.4079 (4)	0.6447 (2)	0.19685 (17)	0.0253 (6)
O6	0.5959 (4)	0.59101 (19)	0.07279 (15)	0.0192 (5)
O7	0.5409 (4)	0.3842 (2)	0.10173 (19)	0.0235 (5)
H7A	0.534 (8)	0.319 (2)	0.106 (4)	0.09 (2)*
H7B	0.657 (4)	0.428 (3)	0.122 (3)	0.060 (17)*
N1	−0.5448 (6)	−0.1952 (3)	−0.1445 (3)	0.0363 (9)
N2	−0.6805 (6)	0.6840 (3)	0.5098 (3)	0.0473 (10)
N3	1.2920 (6)	0.9676 (4)	0.3726 (3)	0.0581 (13)
C1	−0.0758 (6)	0.2899 (3)	−0.0247 (2)	0.0202 (7)
C2	−0.2482 (6)	0.1977 (3)	−0.0705 (3)	0.0270 (8)
H2	−0.3645	0.2140	−0.0995	0.032*
C3	−0.2458 (6)	0.0938 (3)	−0.0724 (3)	0.0281 (8)
H3	−0.1240	0.0777	−0.0466	0.034*
C4	−0.4190 (6)	0.0005 (3)	−0.1120 (3)	0.0263 (8)
C5	−0.6180 (8)	0.0145 (4)	−0.1449 (4)	0.0452 (12)
H5	−0.6448	0.0852	−0.1450	0.054*
C6	−0.7752 (7)	−0.0755 (4)	−0.1773 (3)	0.0431 (11)
H6	−0.9080	−0.0669	−0.2003	0.052*
C7	−0.7328 (7)	−0.1786 (3)	−0.1750 (3)	0.0374 (10)
H7	−0.8405	−0.2391	−0.1959	0.045*
C8	−0.3917 (7)	−0.1075 (3)	−0.1140 (3)	0.0321 (9)
H8	−0.2593	−0.1194	−0.0930	0.039*
C9	0.0238 (6)	0.4859 (3)	0.2362 (3)	0.0224 (8)
C10	−0.0715 (6)	0.5192 (3)	0.3273 (3)	0.0279 (8)
H10	−0.0013	0.5053	0.3741	0.033*
C11	−0.2553 (6)	0.5686 (3)	0.3448 (3)	0.0274 (8)
H11	−0.3250	0.5776	0.2956	0.033*
C12	−0.3588 (6)	0.6102 (3)	0.4332 (3)	0.0273 (8)
C13	−0.2705 (7)	0.6138 (4)	0.5164 (3)	0.0357 (9)
H13	−0.1330	0.5915	0.5193	0.043*
C14	−0.3881 (8)	0.6504 (4)	0.5937 (3)	0.0455 (11)
H14	−0.3319	0.6534	0.6498	0.055*
C15	−0.5910 (8)	0.6829 (4)	0.5871 (3)	0.0507 (13)
H15	−0.6707	0.7056	0.6399	0.061*
C16	−0.5622 (7)	0.6482 (3)	0.4349 (3)	0.0351 (9)
H16	−0.6203	0.6488	0.3802	0.042*
C17	0.5793 (6)	0.6546 (3)	0.1569 (2)	0.0180 (7)
C18	0.7606 (6)	0.7385 (3)	0.2060 (3)	0.0228 (8)
H18	0.8965	0.7308	0.1811	0.027*
C19	0.7388 (6)	0.8243 (3)	0.2838 (3)	0.0257 (8)
H19	0.6023	0.8298	0.3083	0.031*
C20	0.9125 (6)	0.9118 (3)	0.3352 (3)	0.0283 (8)
C21	0.8659 (7)	1.0191 (3)	0.3920 (3)	0.0363 (10)
H21	0.7233	1.0366	0.3989	0.044*
C22	1.0313 (7)	1.0991 (4)	0.4378 (3)	0.0458 (12)
H22	1.0029	1.1718	0.4760	0.055*
C23	1.2396 (8)	1.0707 (5)	0.4266 (4)	0.0546 (14)
H23	1.3508	1.1259	0.4581	0.066*
C24	1.1281 (7)	0.8911 (4)	0.3285 (3)	0.0426 (11)
H24	1.1605	0.8189	0.2908	0.051*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Gd1	0.01095 (11)	0.01488 (11)	0.01579 (12)	0.00058 (7)	0.00181 (7)	0.00424 (8)
O1	0.0259 (14)	0.0208 (14)	0.0372 (16)	−0.0015 (11)	−0.0083 (12)	0.0124 (12)
O2	0.0159 (12)	0.0158 (12)	0.0231 (13)	−0.0012 (9)	0.0005 (10)	0.0065 (10)
O3	0.0171 (12)	0.0325 (14)	0.0211 (13)	0.0011 (10)	0.0028 (10)	0.0109 (11)
O4	0.0255 (14)	0.0538 (19)	0.0321 (15)	0.0163 (13)	0.0089 (12)	0.0217 (14)
O5	0.0185 (13)	0.0281 (14)	0.0229 (13)	−0.0029 (11)	0.0045 (10)	0.0031 (11)
O6	0.0182 (12)	0.0216 (13)	0.0139 (12)	0.0015 (10)	0.0024 (9)	0.0023 (10)
O7	0.0142 (12)	0.0223 (14)	0.0372 (15)	0.0032 (10)	0.0010 (11)	0.0146 (12)
N1	0.043 (2)	0.0181 (17)	0.047 (2)	−0.0042 (15)	0.0030 (18)	0.0124 (16)
N2	0.035 (2)	0.049 (2)	0.045 (2)	0.0078 (18)	0.0182 (18)	0.0026 (19)
N3	0.0234 (19)	0.050 (3)	0.067 (3)	−0.0048 (18)	−0.0035 (19)	−0.015 (2)
C1	0.0186 (18)	0.0181 (18)	0.0231 (19)	0.0018 (14)	0.0052 (15)	0.0069 (15)
C2	0.0251 (19)	0.021 (2)	0.034 (2)	−0.0027 (15)	−0.0062 (17)	0.0105 (17)
C3	0.0260 (19)	0.022 (2)	0.033 (2)	0.0007 (15)	−0.0018 (16)	0.0066 (16)
C4	0.031 (2)	0.0178 (18)	0.028 (2)	−0.0019 (15)	−0.0004 (16)	0.0072 (15)
C5	0.045 (3)	0.027 (2)	0.069 (3)	−0.0043 (19)	−0.016 (2)	0.026 (2)
C6	0.037 (2)	0.035 (2)	0.058 (3)	−0.0075 (19)	−0.016 (2)	0.021 (2)
C7	0.040 (2)	0.030 (2)	0.035 (2)	−0.0119 (18)	0.0007 (19)	0.0070 (18)
C8	0.031 (2)	0.024 (2)	0.042 (2)	0.0014 (17)	−0.0012 (18)	0.0132 (18)
C9	0.0168 (17)	0.0264 (19)	0.0230 (19)	−0.0014 (15)	0.0026 (14)	0.0088 (16)
C10	0.027 (2)	0.038 (2)	0.0214 (19)	0.0061 (17)	0.0027 (15)	0.0128 (17)
C11	0.0258 (19)	0.032 (2)	0.024 (2)	0.0024 (16)	0.0057 (16)	0.0098 (17)
C12	0.028 (2)	0.027 (2)	0.024 (2)	0.0011 (16)	0.0069 (16)	0.0054 (16)
C13	0.037 (2)	0.039 (2)	0.031 (2)	0.0079 (18)	0.0056 (18)	0.0119 (19)
C14	0.061 (3)	0.051 (3)	0.022 (2)	0.002 (2)	0.007 (2)	0.011 (2)
C15	0.054 (3)	0.047 (3)	0.036 (3)	−0.001 (2)	0.024 (2)	0.000 (2)
C16	0.028 (2)	0.040 (2)	0.032 (2)	0.0078 (18)	0.0064 (17)	0.0066 (19)
C17	0.0181 (17)	0.0150 (17)	0.0187 (18)	0.0030 (13)	−0.0004 (14)	0.0034 (14)
C18	0.0191 (18)	0.0217 (19)	0.025 (2)	0.0000 (14)	0.0040 (15)	0.0059 (16)
C19	0.0176 (17)	0.027 (2)	0.027 (2)	0.0020 (15)	0.0016 (15)	0.0039 (16)
C20	0.0223 (19)	0.024 (2)	0.029 (2)	−0.0014 (15)	0.0008 (16)	−0.0001 (16)
C21	0.028 (2)	0.027 (2)	0.039 (2)	0.0052 (17)	0.0007 (18)	−0.0059 (18)
C22	0.042 (3)	0.024 (2)	0.051 (3)	−0.0021 (19)	0.000 (2)	−0.008 (2)
C23	0.034 (3)	0.039 (3)	0.062 (4)	−0.012 (2)	−0.001 (2)	−0.011 (2)
C24	0.026 (2)	0.033 (2)	0.047 (3)	0.0035 (18)	−0.0005 (19)	−0.011 (2)

Geometric parameters (Å, º) top

Gd1—O7	2.354 (2)	C5—C6	1.371 (6)
Gd1—O6ⁱ	2.410 (2)	C5—H5	0.9300
Gd1—O2ⁱⁱ	2.418 (2)	C6—C7	1.373 (6)
Gd1—O3	2.424 (2)	C6—H6	0.9300
Gd1—O5	2.440 (2)	C7—H7	0.9300
Gd1—O1	2.454 (2)	C8—H8	0.9300
Gd1—O4	2.515 (3)	C9—C10	1.474 (5)
Gd1—O2	2.529 (2)	C10—C11	1.335 (5)
Gd1—O6	2.552 (2)	C10—H10	0.9300
O1—C1	1.245 (5)	C11—C12	1.462 (5)
O2—C1	1.287 (4)	C11—H11	0.9300
O2—Gd1ⁱⁱ	2.418 (2)	C12—C16	1.390 (6)
O3—C9	1.278 (4)	C12—C13	1.394 (6)
O4—C9	1.249 (4)	C13—C14	1.367 (6)
O5—C17	1.258 (4)	C13—H13	0.9300
O6—C17	1.276 (4)	C14—C15	1.377 (7)
O6—Gd1ⁱ	2.410 (2)	C14—H14	0.9300
O7—H7A	0.853 (10)	C15—H15	0.9300
O7—H7B	0.850 (10)	C16—H16	0.9300
N1—C7	1.323 (6)	C17—C18	1.470 (5)
N1—C8	1.336 (5)	C18—C19	1.319 (5)
N2—C15	1.334 (7)	C18—H18	0.9300
N2—C16	1.341 (5)	C19—C20	1.469 (5)
N3—C24	1.331 (6)	C19—H19	0.9300
N3—C23	1.342 (7)	C20—C21	1.384 (5)
C1—C2	1.475 (5)	C20—C24	1.385 (6)
C2—C3	1.313 (5)	C21—C22	1.366 (6)
C2—H2	0.9300	C21—H21	0.9300
C3—C4	1.471 (5)	C22—C23	1.370 (7)
C3—H3	0.9300	C22—H22	0.9300
C4—C8	1.388 (5)	C23—H23	0.9300
C4—C5	1.388 (6)	C24—H24	0.9300

O7—Gd1—O6ⁱ	77.79 (9)	O2—C1—C2	118.4 (3)
O7—Gd1—O2ⁱⁱ	151.90 (8)	O1—C1—Gd1	58.48 (19)
O6ⁱ—Gd1—O2ⁱⁱ	86.86 (8)	O2—C1—Gd1	62.02 (18)
O7—Gd1—O3	123.56 (9)	C2—C1—Gd1	176.2 (3)
O6ⁱ—Gd1—O3	151.93 (8)	C3—C2—C1	123.3 (4)
O2ⁱⁱ—Gd1—O3	79.63 (8)	C3—C2—H2	118.3
O7—Gd1—O5	86.21 (9)	C1—C2—H2	118.3
O6ⁱ—Gd1—O5	118.78 (8)	C2—C3—C4	125.7 (4)
O2ⁱⁱ—Gd1—O5	80.71 (8)	C2—C3—H3	117.2
O3—Gd1—O5	83.35 (8)	C4—C3—H3	117.2
O7—Gd1—O1	81.11 (9)	C8—C4—C5	116.4 (4)
O6ⁱ—Gd1—O1	82.79 (9)	C8—C4—C3	120.0 (4)
O2ⁱⁱ—Gd1—O1	120.49 (8)	C5—C4—C3	123.5 (3)
O3—Gd1—O1	83.09 (9)	C6—C5—C4	120.2 (4)
O5—Gd1—O1	152.02 (9)	C6—C5—H5	119.9
O7—Gd1—O4	71.15 (9)	C4—C5—H5	119.9
O6ⁱ—Gd1—O4	145.74 (8)	C5—C6—C7	118.8 (4)
O2ⁱⁱ—Gd1—O4	127.39 (8)	C5—C6—H6	120.6
O3—Gd1—O4	52.65 (8)	C7—C6—H6	120.6
O5—Gd1—O4	73.78 (9)	N1—C7—C6	122.7 (4)
O1—Gd1—O4	78.53 (10)	N1—C7—H7	118.7
O7—Gd1—O2	129.92 (8)	C6—C7—H7	118.7
O6ⁱ—Gd1—O2	79.03 (8)	N1—C8—C4	123.7 (4)
O2ⁱⁱ—Gd1—O2	68.19 (8)	N1—C8—H8	118.2
O3—Gd1—O2	73.13 (8)	C4—C8—H8	118.2
O5—Gd1—O2	143.61 (8)	O4—C9—O3	120.4 (3)
O1—Gd1—O2	52.30 (8)	O4—C9—C10	119.5 (3)
O4—Gd1—O2	110.31 (8)	O3—C9—C10	120.1 (3)
O7—Gd1—O6	70.08 (8)	O4—C9—Gd1	62.80 (19)
O6ⁱ—Gd1—O6	67.09 (9)	O3—C9—Gd1	58.70 (17)
O2ⁱⁱ—Gd1—O6	82.33 (8)	C10—C9—Gd1	167.6 (3)
O3—Gd1—O6	133.93 (8)	C11—C10—C9	122.2 (4)
O5—Gd1—O6	51.95 (8)	C11—C10—H10	118.9
O1—Gd1—O6	141.65 (8)	C9—C10—H10	118.9
O4—Gd1—O6	113.50 (8)	C10—C11—C12	126.9 (4)
O2—Gd1—O6	136.03 (7)	C10—C11—H11	116.5
O7—Gd1—C9	97.34 (10)	C12—C11—H11	116.5
O6ⁱ—Gd1—C9	165.27 (10)	C16—C12—C13	117.0 (4)
O2ⁱⁱ—Gd1—C9	102.81 (9)	C16—C12—C11	117.9 (4)
O3—Gd1—C9	26.77 (9)	C13—C12—C11	125.1 (4)
O5—Gd1—C9	74.26 (9)	C14—C13—C12	119.3 (4)
O1—Gd1—C9	82.72 (10)	C14—C13—H13	120.4
O4—Gd1—C9	26.20 (9)	C12—C13—H13	120.4
O2—Gd1—C9	94.12 (9)	C13—C14—C15	119.0 (5)
O6—Gd1—C9	124.69 (9)	C13—C14—H14	120.5
O7—Gd1—C1	105.52 (10)	C15—C14—H14	120.5
O6ⁱ—Gd1—C1	80.75 (9)	N2—C15—C14	124.1 (4)
O2ⁱⁱ—Gd1—C1	94.88 (9)	N2—C15—H15	117.9
O3—Gd1—C1	76.07 (9)	C14—C15—H15	117.9
O5—Gd1—C1	159.42 (9)	N2—C16—C12	124.6 (4)
O1—Gd1—C1	25.62 (10)	N2—C16—H16	117.7
O4—Gd1—C1	93.74 (10)	C12—C16—H16	117.7
O2—Gd1—C1	26.71 (9)	O5—C17—O6	119.6 (3)
O6—Gd1—C1	147.81 (9)	O5—C17—C18	120.8 (3)
O7—Gd1—C17	74.94 (9)	O6—C17—C18	119.7 (3)
O6ⁱ—Gd1—C17	93.45 (9)	O5—C17—Gd1	57.52 (18)
O2ⁱⁱ—Gd1—C17	82.75 (9)	O6—C17—Gd1	62.64 (17)
O3—Gd1—C17	108.93 (9)	C18—C17—Gd1	171.9 (3)
O5—Gd1—C17	25.77 (9)	C19—C18—C17	122.8 (3)
O1—Gd1—C17	156.00 (9)	C19—C18—H18	118.6
O4—Gd1—C17	92.19 (10)	C17—C18—H18	118.6
O2—Gd1—C17	150.21 (9)	C18—C19—C20	125.4 (3)
O6—Gd1—C17	26.36 (8)	C18—C19—H19	117.3
C1—O1—Gd1	95.9 (2)	C20—C19—H19	117.3
C1—O2—Gd1ⁱⁱ	156.8 (2)	C21—C20—C24	117.4 (4)
C1—O2—Gd1	91.3 (2)	C21—C20—C19	120.8 (3)
Gd1ⁱⁱ—O2—Gd1	111.81 (8)	C24—C20—C19	121.8 (3)
C9—O3—Gd1	94.5 (2)	C22—C21—C20	119.3 (4)
C9—O4—Gd1	91.0 (2)	C22—C21—H21	120.3
C17—O5—Gd1	96.7 (2)	C20—C21—H21	120.3
C17—O6—Gd1ⁱ	156.1 (2)	C21—C22—C23	119.0 (4)
C17—O6—Gd1	91.0 (2)	C21—C22—H22	120.5
Gd1ⁱ—O6—Gd1	112.91 (9)	C23—C22—H22	120.5
Gd1—O7—H7A	126 (3)	N3—C23—C22	123.6 (4)
Gd1—O7—H7B	116 (3)	N3—C23—H23	118.2
C7—N1—C8	118.2 (4)	C22—C23—H23	118.2
C15—N2—C16	116.0 (4)	N3—C24—C20	124.3 (4)
C24—N3—C23	116.3 (4)	N3—C24—H24	117.8
O1—C1—O2	120.4 (3)	C20—C24—H24	117.8
O1—C1—C2	121.2 (3)

O7—Gd1—O1—C1	−162.3 (2)	O4—Gd1—C1—O2	130.10 (19)
O6ⁱ—Gd1—O1—C1	−83.6 (2)	O6—Gd1—C1—O2	−81.3 (2)
O2ⁱⁱ—Gd1—O1—C1	−1.6 (2)	C9—Gd1—C1—O2	104.69 (19)
O3—Gd1—O1—C1	72.0 (2)	O1—C1—C2—C3	−4.1 (6)
O5—Gd1—O1—C1	133.6 (2)	O2—C1—C2—C3	176.8 (4)
O4—Gd1—O1—C1	125.2 (2)	C1—C2—C3—C4	176.0 (4)
O2—Gd1—O1—C1	−1.9 (2)	C2—C3—C4—C8	176.6 (4)
O6—Gd1—O1—C1	−121.2 (2)	C2—C3—C4—C5	−6.4 (7)
C9—Gd1—O1—C1	99.0 (2)	C8—C4—C5—C6	−0.1 (7)
C17—Gd1—O1—C1	−165.9 (2)	C3—C4—C5—C6	−177.2 (4)
O7—Gd1—O2—C1	27.5 (2)	C4—C5—C6—C7	1.0 (8)
O6ⁱ—Gd1—O2—C1	91.20 (19)	C8—N1—C7—C6	0.6 (7)
O2ⁱⁱ—Gd1—O2—C1	−177.8 (2)	C5—C6—C7—N1	−1.3 (8)
O3—Gd1—O2—C1	−92.5 (2)	C7—N1—C8—C4	0.5 (6)
O5—Gd1—O2—C1	−144.5 (2)	C5—C4—C8—N1	−0.7 (6)
O1—Gd1—O2—C1	1.87 (19)	C3—C4—C8—N1	176.6 (4)
O4—Gd1—O2—C1	−54.5 (2)	Gd1—O4—C9—O3	12.0 (3)
O6—Gd1—O2—C1	130.66 (19)	Gd1—O4—C9—C10	−166.1 (3)
C9—Gd1—O2—C1	−75.6 (2)	Gd1—O3—C9—O4	−12.5 (4)
C17—Gd1—O2—C1	168.76 (19)	Gd1—O3—C9—C10	165.6 (3)
O7—Gd1—O2—Gd1ⁱⁱ	−154.70 (9)	O7—Gd1—C9—O4	−1.2 (2)
O6ⁱ—Gd1—O2—Gd1ⁱⁱ	−91.00 (10)	O6ⁱ—Gd1—C9—O4	68.4 (4)
O2ⁱⁱ—Gd1—O2—Gd1ⁱⁱ	0.0	O2ⁱⁱ—Gd1—C9—O4	−161.5 (2)
O3—Gd1—O2—Gd1ⁱⁱ	85.33 (10)	O3—Gd1—C9—O4	167.9 (4)
O5—Gd1—O2—Gd1ⁱⁱ	33.30 (17)	O5—Gd1—C9—O4	−85.2 (2)
O1—Gd1—O2—Gd1ⁱⁱ	179.67 (14)	O1—Gd1—C9—O4	78.8 (2)
O4—Gd1—O2—Gd1ⁱⁱ	123.32 (10)	O2—Gd1—C9—O4	129.9 (2)
O6—Gd1—O2—Gd1ⁱⁱ	−51.55 (14)	O6—Gd1—C9—O4	−72.0 (2)
C9—Gd1—O2—Gd1ⁱⁱ	102.16 (11)	C1—Gd1—C9—O4	104.1 (2)
C1—Gd1—O2—Gd1ⁱⁱ	177.8 (2)	C17—Gd1—C9—O4	−77.0 (2)
C17—Gd1—O2—Gd1ⁱⁱ	−13.4 (2)	O7—Gd1—C9—O3	−169.1 (2)
O7—Gd1—O3—C9	13.0 (2)	O6ⁱ—Gd1—C9—O3	−99.5 (4)
O6ⁱ—Gd1—O3—C9	147.8 (2)	O2ⁱⁱ—Gd1—C9—O3	30.6 (2)
O2ⁱⁱ—Gd1—O3—C9	−149.7 (2)	O5—Gd1—C9—O3	107.0 (2)
O5—Gd1—O3—C9	−68.0 (2)	O1—Gd1—C9—O3	−89.1 (2)
O1—Gd1—O3—C9	87.5 (2)	O4—Gd1—C9—O3	−167.9 (4)
O4—Gd1—O3—C9	6.7 (2)	O2—Gd1—C9—O3	−37.9 (2)
O2—Gd1—O3—C9	140.1 (2)	O6—Gd1—C9—O3	120.1 (2)
O6—Gd1—O3—C9	−81.1 (2)	C1—Gd1—C9—O3	−63.8 (2)
C1—Gd1—O3—C9	112.6 (2)	C17—Gd1—C9—O3	115.1 (2)
C17—Gd1—O3—C9	−71.1 (2)	O7—Gd1—C9—C10	102.6 (12)
O7—Gd1—O4—C9	178.7 (2)	O6ⁱ—Gd1—C9—C10	172.3 (11)
O6ⁱ—Gd1—O4—C9	−155.2 (2)	O2ⁱⁱ—Gd1—C9—C10	−57.6 (12)
O2ⁱⁱ—Gd1—O4—C9	22.9 (3)	O3—Gd1—C9—C10	−88.3 (13)
O3—Gd1—O4—C9	−6.8 (2)	O5—Gd1—C9—C10	18.7 (12)
O5—Gd1—O4—C9	87.2 (2)	O1—Gd1—C9—C10	−177.4 (12)
O1—Gd1—O4—C9	−96.9 (2)	O4—Gd1—C9—C10	103.9 (13)
O2—Gd1—O4—C9	−54.6 (2)	O2—Gd1—C9—C10	−126.2 (12)
O6—Gd1—O4—C9	121.5 (2)	O6—Gd1—C9—C10	31.8 (13)
C1—Gd1—O4—C9	−76.1 (2)	C1—Gd1—C9—C10	−152.0 (12)
C17—Gd1—O4—C9	105.5 (2)	C17—Gd1—C9—C10	26.8 (12)
O7—Gd1—O5—C17	62.5 (2)	O4—C9—C10—C11	179.8 (4)
O6ⁱ—Gd1—O5—C17	−11.4 (2)	O3—C9—C10—C11	1.7 (6)
O2ⁱⁱ—Gd1—O5—C17	−92.5 (2)	Gd1—C9—C10—C11	82.6 (13)
O3—Gd1—O5—C17	−173.1 (2)	C9—C10—C11—C12	−176.8 (4)
O1—Gd1—O5—C17	125.4 (2)	C10—C11—C12—C16	−173.3 (4)
O4—Gd1—O5—C17	134.0 (2)	C10—C11—C12—C13	6.1 (7)
O2—Gd1—O5—C17	−123.6 (2)	C16—C12—C13—C14	2.0 (6)
O6—Gd1—O5—C17	−5.1 (2)	C11—C12—C13—C14	−177.4 (4)
C9—Gd1—O5—C17	161.2 (2)	C12—C13—C14—C15	−0.1 (7)
C1—Gd1—O5—C17	−171.6 (2)	C16—N2—C15—C14	1.5 (7)
O7—Gd1—O6—C17	−96.3 (2)	C13—C14—C15—N2	−1.8 (8)
O6ⁱ—Gd1—O6—C17	179.0 (2)	C15—N2—C16—C12	0.6 (7)
O2ⁱⁱ—Gd1—O6—C17	89.1 (2)	C13—C12—C16—N2	−2.4 (6)
O3—Gd1—O6—C17	21.6 (2)	C11—C12—C16—N2	177.0 (4)
O5—Gd1—O6—C17	4.95 (19)	Gd1—O5—C17—O6	9.2 (4)
O1—Gd1—O6—C17	−139.9 (2)	Gd1—O5—C17—C18	−170.7 (3)
O4—Gd1—O6—C17	−38.4 (2)	Gd1ⁱ—O6—C17—O5	168.9 (4)
O2—Gd1—O6—C17	136.33 (19)	Gd1—O6—C17—O5	−8.7 (3)
C9—Gd1—O6—C17	−11.2 (2)	Gd1ⁱ—O6—C17—C18	−11.2 (8)
C1—Gd1—O6—C17	176.11 (18)	Gd1—O6—C17—C18	171.2 (3)
O7—Gd1—O6—Gd1ⁱ	84.78 (11)	Gd1ⁱ—O6—C17—Gd1	177.6 (6)
O6ⁱ—Gd1—O6—Gd1ⁱ	0.0	O7—Gd1—C17—O5	−113.6 (2)
O2ⁱⁱ—Gd1—O6—Gd1ⁱ	−89.82 (10)	O6ⁱ—Gd1—C17—O5	170.0 (2)
O3—Gd1—O6—Gd1ⁱ	−157.36 (9)	O2ⁱⁱ—Gd1—C17—O5	83.7 (2)
O5—Gd1—O6—Gd1ⁱ	−174.01 (14)	O3—Gd1—C17—O5	7.3 (2)
O1—Gd1—O6—Gd1ⁱ	41.09 (17)	O1—Gd1—C17—O5	−110.0 (3)
O4—Gd1—O6—Gd1ⁱ	142.62 (9)	O4—Gd1—C17—O5	−43.8 (2)
O2—Gd1—O6—Gd1ⁱ	−42.63 (14)	O2—Gd1—C17—O5	96.2 (3)
C9—Gd1—O6—Gd1ⁱ	169.87 (10)	O6—Gd1—C17—O5	171.0 (3)
C1—Gd1—O6—Gd1ⁱ	−2.8 (2)	C9—Gd1—C17—O5	−18.3 (2)
C17—Gd1—O6—Gd1ⁱ	−179.0 (2)	O7—Gd1—C17—O6	75.42 (19)
Gd1—O1—C1—O2	3.5 (4)	O6ⁱ—Gd1—C17—O6	−1.0 (2)
Gd1—O1—C1—C2	−175.5 (3)	O2ⁱⁱ—Gd1—C17—O6	−87.35 (19)
Gd1ⁱⁱ—O2—C1—O1	−178.2 (4)	O3—Gd1—C17—O6	−163.73 (18)
Gd1—O2—C1—O1	−3.4 (3)	O5—Gd1—C17—O6	−171.0 (3)
Gd1ⁱⁱ—O2—C1—C2	0.9 (8)	O1—Gd1—C17—O6	79.0 (3)
Gd1—O2—C1—C2	175.7 (3)	O4—Gd1—C17—O6	145.23 (19)
Gd1ⁱⁱ—O2—C1—Gd1	−174.8 (6)	O2—Gd1—C17—O6	−74.8 (3)
O7—Gd1—C1—O1	18.1 (2)	C9—Gd1—C17—O6	170.73 (19)
O6ⁱ—Gd1—C1—O1	92.6 (2)	O5—C17—C18—C19	−16.9 (6)
O2ⁱⁱ—Gd1—C1—O1	178.6 (2)	O6—C17—C18—C19	163.2 (4)
O3—Gd1—C1—O1	−103.3 (2)	C17—C18—C19—C20	−178.9 (4)
O5—Gd1—C1—O1	−104.9 (3)	C18—C19—C20—C21	153.6 (4)
O4—Gd1—C1—O1	−53.3 (2)	C18—C19—C20—C24	−26.0 (7)
O2—Gd1—C1—O1	176.6 (3)	C24—C20—C21—C22	0.5 (7)
O6—Gd1—C1—O1	95.3 (3)	C19—C20—C21—C22	−179.1 (4)
C9—Gd1—C1—O1	−78.7 (2)	C20—C21—C22—C23	−0.3 (8)
O7—Gd1—C1—O2	−158.44 (18)	C24—N3—C23—C22	0.1 (9)
O6ⁱ—Gd1—C1—O2	−83.95 (19)	C21—C22—C23—N3	−0.1 (10)
O2ⁱⁱ—Gd1—C1—O2	2.1 (2)	C23—N3—C24—C20	0.1 (9)
O3—Gd1—C1—O2	80.09 (19)	C21—C20—C24—N3	−0.4 (8)
O5—Gd1—C1—O2	78.6 (3)	C19—C20—C24—N3	179.2 (5)
O1—Gd1—C1—O2	−176.6 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7A···N1ⁱⁱⁱ	0.85 (1)	1.89 (2)	2.727 (4)	166 (5)
O7—H7B···O3^iv	0.85 (1)	1.91 (1)	2.752 (3)	172 (4)

Symmetry codes: (iii) −x, −y, −z; (iv) x+1, y, z.

Experimental details

Crystal data
Chemical formula	[Gd(C₈H₆NO₂)₃(H₂O)]
M_r	619.68
Crystal system, space group	Triclinic, P1
Temperature (K)	294
a, b, c (Å)	6.2118 (7), 12.7222 (14), 15.6601 (18)
α, β, γ (°)	111.741 (2), 90.309 (2), 95.260 (2)
V (Å³)	1143.7 (2)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	2.95
Crystal size (mm)	0.24 × 0.16 × 0.10

Data collection
Diffractometer	Bruker SMART 1000 diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2007)
T_min, T_max	0.538, 0.757
No. of measured, independent and observed [I > 2σ(I)] reflections	5840, 3998, 3745
R_int	0.024
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.027, 0.070, 1.04
No. of reflections	3998
No. of parameters	324
No. of restraints	3
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	1.46, −2.22

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Bruker, 2007).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7A···N1ⁱ	0.853 (10)	1.891 (18)	2.727 (4)	166 (5)
O7—H7B···O3ⁱⁱ	0.850 (10)	1.908 (13)	2.752 (3)	172 (4)

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

Acknowledgements

This work was supported by the Natural Science Foundation of Guangxi (GKJ0639031), People's Republic of China.

References

Ayyappan, P., Evans, O. R. & Lin, W.-B. (2001). Inorg. Chem. 40, 4627–4632. Web of Science CSD CrossRef PubMed CAS Google Scholar
Bruker (2007). SMART , SAINT and SADABS . Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Gunning, N. S. & Cahill, C. L. (2005). J. Chem. Soc. Dalton Trans. pp. 2788–2792. CSD CrossRef Google Scholar
Liu, C.-B., Nie, X.-L., Ding, L., Xie, M.-Y. & Wen, H.-L. (2006). Acta Cryst. E62, m2319–m2320. Web of Science CSD CrossRef IUCr Journals Google Scholar
Liu, Y.-J., Xiong, R.-G., You, X.-Z. & Che, C.-M. (2004). Z. Anorg. Allg. Chem. 630, 2761–2764. Web of Science CSD CrossRef CAS Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Zhang, J., Xiong, R.-G., Zuo, J.-L., Che, C.-M. & You, X.-Z. (2000). J. Chem. Soc. Dalton Trans. pp. 2898–2900. Web of Science CSD CrossRef Google Scholar
Zhou, Q.-X., Wang, Y.-J., Zhao, X.-Q. & Yue, L. (2004). Chin. J. Struct. Chem. 23, 570–573. CAS Google Scholar

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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

catena-Poly[[aqua­[3-(3-pyrid­yl)acrylato]gadolinium(III)]-bis­­[μ-3-(3-pyrid­yl)acrylato]]

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

Acknowledgements

References

metal-organic compounds

catena-Poly[[aqua[3-(3-pyridyl)acrylato]gadolinium(III)]-bis[μ-3-(3-pyridyl)acrylato]]