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

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 66| Part 8| August 2010| Pages m981-m982
https://doi.org/10.1107/S1600536810027613

Bis(μ-5-carboxyl­ato­tetra­zolido)bis­­[aqua­(2,2′-bipyrid­yl)cadmium(II)]

Shuang-Jiao Sun,a* Ji-Hua Dengb and Ti-Lou Liua

aShaoyang Medical College, Shaoyang, Hunan 422000, People's Republic of China, and bCollege of Chemistry and Bio-engineering, Yichun University, Yichun, Jiangxi 336000, People's Republic of China
*Correspondence e-mail: sshj_2008@yahoo.cn

(Received 7 July 2010; accepted 12 July 2010; online 21 July 2010)

In the title dinuclear CdII complex, [Cd2(C2N4O2)2(C10H8N2)2(H2O)2], each Cd atom is in a slightly distorted octa­hedral coordination by two N atoms and one O atom of two 1H-tetra­zole-5-carboxyl­ate (TZC) ligands, two N atoms of a 2,2′-bipyridyl ligand and one water O atom. The TZC ligand acts in a tridentate N,O-chelating N-bridging mode to two symmetry-equivalent CdII atoms. The complex reveals mol­ecular Ci symmetry. Extensive O—H⋯O hydrogen bonding plays an important role in the crystal packing.

Related literature

For the structural topologies and varied properties such as mol­ecular magnetism, mol­ecular absorption, catalysis, non-linear optics and luminescence of coordination complexes with tetra­zolate-based ligands, see: Zhao et al. (2008[Zhao, H., Qu, Z.-R., Ye, H.-Y. & Xiong, R.-G. (2008). Chem. Soc. Rev. 37, 84-100]); Cheng et al. (2007[Cheng, A.-L., Liu, N., Yue, Y.-F., Jiang, Y.-W., Gao, E.-Q., Yan, C.-H. & He, M.-Y. (2007). Chem. Commun. pp. 407-409.]). For related structures, see: Wu et al. (2009[Wu, A.-Q., Chen, Q.-Y., Wu, M.-F., Zheng, F.-K., Chen, F., Guo, G.-C. & Huang, J.-S. (2009). Inorg. Chem. 62, 1622-1630.]; 2010[Wu, M.-F., Zheng, F.-K., Wu, A.-Q., Li, -Y., Wang, M.-S., Zhou, W.-W., Chen, F., Guo, G.-C. & Huang, J.-S. (2010). CrystEngComm, 12, 260-269.]) For related literature on 1H-tetrazoles, see: Jia et al. (2009[Jia, Q.-X., Sun, W.-W., Yao, C.-F., Wu, H.-H., Gao, E.-Q. & Liu, C. (2009). Dalton Trans. pp. 2721-2730.]); Zhong et al. (2010[Zhong, D.-C., Meng, M., Zhu, J., Yang, G.-Y. & Lu, T.-B. (2010). Chem. Commun. 46 , 4354-4356.]).

[Scheme 1]

Experimental

Crystal data

  • [Cd2(C2N4O2)2(C10H8N2)2(H2O)2]

  • Mr = 797.32

  • Triclinic, [P \overline 1]

  • a = 7.5218 (13) Å

  • b = 9.6372 (16) Å

  • c = 9.7335 (16) Å

  • α = 75.628 (3)°

  • β = 89.686 (3)°

  • γ = 74.461 (2)°

  • V = 657.10 (19) Å3

  • Z = 1

  • Mo Kα radiation

  • μ = 1.69 mm−1

  • T = 173 K

  • 0.28 × 0.22 × 0.16 mm
Data collection

  • Bruker SMART CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 1998[Bruker (1998). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.650, Tmax = 0.774

  • 3760 measured reflections

  • 2168 independent reflections

  • 1930 reflections with I > 2σ(I)

  • Rint = 0.019
Refinement

  • R[F2 > 2σ(F2)] = 0.025

  • wR(F2) = 0.066

  • S = 1.11

  • 2168 reflections

  • 207 parameters

  • 3 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • Δρmax = 0.70 e Å−3

  • Δρmin = −0.47 e Å−3

Table 1
Selected bond lengths (Å)

Cd1—N9 2.285 (3)
Cd1—N2i 2.304 (3)
Cd1—N1 2.310 (3)
Cd1—O3 2.314 (3)
Cd1—O1 2.330 (2)
Cd1—N10 2.352 (3)
Symmetry code: (i) -x+1, -y, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
O3—H3B⋯O2ii 0.83 (2) 2.01 (3) 2.794 (4) 158 (4)
O3—H3A⋯O2iii 0.80 (2) 2.09 (4) 2.769 (4) 143 (4)
Symmetry codes: (ii) -x+1, -y+1, -z+1; (iii) x-1, y, z.

Data collection: SMART (Bruker, 1998[Bruker (1998). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 1998[Bruker (1998). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810027613/kp2269sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810027613/kp2269Isup2.hkl

checkCIF report


Comment top

Coordination complexes with tetrazolate-based ligands have been the subject of intense research efforts in recent years, owing to their enormous variety of interesting structural topologies, and wide physical properties such as molecular magnetism, molecular absorption, catalysis, non-linear optics, and luminescence (Zhao, 2008; Cheng et al., 2007). The crystal structures and properties of metal complexes based on tetrazolate-5-carboxylato ligand have been reported in several papers (Wu et al., 2009; Wu et al., 2010) in recent years. Herein, we report the synthesis and crystal structure of its cadmium(II) complex.

In the title compound (I), the asymmetric unit comprises a half of the molecule (Fig. 1) and an inversion symmetry generates a dinuclear complex. The bond lengths (Table 1) and angles around Cd1 atom suggests a slightly distorted octahedral geometry. The TZC ligand acts as a tridentate linker to chelate the Cd atom and bridges the other Cd atom in a µ2-N2:O1,N1 coordination mode (Fig. 1). Two Cd atoms are bridged by tetrazolate groups from two symmetry-related TZC ligands to form one six-membered ring (Cd1—N1—N2—Cd1A—N1A—N2A). There are O–H···O, C–H···N, C–H···O intermolecular hydrogen bonds (Table 2). The molecules are held together by intermolecular hydrogen bonding interactions, forming a three-dimensional network (Fig. 2).

Related literature top

For the structural topologies and varied properties such as molecular magnetism, molecular absorption, catalysis, non-linear optics and luminescence of coordination complexes with tetrazolate-based ligands, see: Zhao et al. (2008); Cheng et al. (2007). For related structures, see: Wu etal. (2009; 2010) For related literature on 1-H-tetrazoles, see: Jia et al. (2009); Zhong et al., (2010).

Experimental top

A mixture of Cd(NO3)2 4H2O (0.5 mmol), TZC (0.5 mmol), KOH (0.5 mmol) and 2,2'-bipy (0.5 mmol) in aqueous solution (15 ml) was sealed in a 25 ml Teflon-lined stainless steel vessel under autogenous pressure and heated at 383 K for 3 days, and then slowly cooled to room temperature. Colourless crystals suitable for X-ray analyses were obtained, washed with distilled water and dried in air. Yield: 50% (based on Cd).

Refinement top

The H atoms of the 2,2'-bipy were placed in geometrically idealized positions with C—H distances of 0.93 Å, and were refined isotropic using a riding model with Uiso(H) = 1.2Ueq(C). The H atoms of the coordinated water molecules were assigned in the difference Fourier maps and refined isotropically.

Structure description top

Coordination complexes with tetrazolate-based ligands have been the subject of intense research efforts in recent years, owing to their enormous variety of interesting structural topologies, and wide physical properties such as molecular magnetism, molecular absorption, catalysis, non-linear optics, and luminescence (Zhao, 2008; Cheng et al., 2007). The crystal structures and properties of metal complexes based on tetrazolate-5-carboxylato ligand have been reported in several papers (Wu et al., 2009; Wu et al., 2010) in recent years. Herein, we report the synthesis and crystal structure of its cadmium(II) complex.

In the title compound (I), the asymmetric unit comprises a half of the molecule (Fig. 1) and an inversion symmetry generates a dinuclear complex. The bond lengths (Table 1) and angles around Cd1 atom suggests a slightly distorted octahedral geometry. The TZC ligand acts as a tridentate linker to chelate the Cd atom and bridges the other Cd atom in a µ2-N2:O1,N1 coordination mode (Fig. 1). Two Cd atoms are bridged by tetrazolate groups from two symmetry-related TZC ligands to form one six-membered ring (Cd1—N1—N2—Cd1A—N1A—N2A). There are O–H···O, C–H···N, C–H···O intermolecular hydrogen bonds (Table 2). The molecules are held together by intermolecular hydrogen bonding interactions, forming a three-dimensional network (Fig. 2).

For the structural topologies and varied properties such as molecular magnetism, molecular absorption, catalysis, non-linear optics and luminescence of coordination complexes with tetrazolate-based ligands, see: Zhao et al. (2008); Cheng et al. (2007). For related structures, see: Wu etal. (2009; 2010) For related literature on 1-H-tetrazoles, see: Jia et al. (2009); Zhong et al., (2010).

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); 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: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The structure of (I), showing 30% probability displacement ellipsoids and the atom-labeling scheme. Symmetry code: (A) -x + 1, -y, -z + 1.
[Figure 2] Fig. 2. Three-dimensional network of hydrogen bonds.
Bis(µ-5-carboxylatotetrazolido)bis[aqua(2,2'-bipyridyl)cadmium(II)] top
Crystal data top
[Cd2(C2N4O2)2(C10H8N2)2(H2O)2]Z = 1
Mr = 797.32F(000) = 392
Triclinic, P1Dx = 2.015 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.5218 (13) ÅCell parameters from 2926 reflections
b = 9.6372 (16) Åθ = 2.7–27.0°
c = 9.7335 (16) ŵ = 1.69 mm−1
α = 75.628 (3)°T = 173 K
β = 89.686 (3)°Block, colourless
γ = 74.461 (2)°0.28 × 0.22 × 0.16 mm
V = 657.10 (19) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer		2268 independent reflections
Radiation source: fine-focus sealed tube1930 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
phi and ω scansθmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)		h = −8→8
Tmin = 0.650, Tmax = 0.774k = −11→11
3760 measured reflectionsl = −11→11
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066H atoms treated by a mixture of independent and constrained refinement
S = 1.11 w = 1/[σ2(Fo2) + (0.0331P)2 + 0.4626P]
where P = (Fo2 + 2Fc2)/3
2168 reflections(Δ/σ)max < 0.001
207 parametersΔρmax = 0.70 e Å−3
3 restraintsΔρmin = −0.47 e Å−3
Crystal data top
[Cd2(C2N4O2)2(C10H8N2)2(H2O)2]γ = 74.461 (2)°
Mr = 797.32V = 657.10 (19) Å3
Triclinic, P1Z = 1
a = 7.5218 (13) ÅMo Kα radiation
b = 9.6372 (16) ŵ = 1.69 mm−1
c = 9.7335 (16) ÅT = 173 K
α = 75.628 (3)°0.28 × 0.22 × 0.16 mm
β = 89.686 (3)°
Data collection top
Bruker SMART CCD area-detector
diffractometer		2268 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 1998)		1930 reflections with I > 2σ(I)
Tmin = 0.650, Tmax = 0.774Rint = 0.019
3760 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0253 restraints
wR(F2) = 0.066H atoms treated by a mixture of independent and constrained refinement
S = 1.11Δρmax = 0.70 e Å−3
2168 reflectionsΔρmin = −0.47 e Å−3
207 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
xyzUiso*/Ueq
Cd10.40965 (3)0.23221 (3)0.36929 (3)0.01494 (11)
O10.6019 (3)0.3838 (3)0.3780 (3)0.0205 (6)
O20.8715 (3)0.3914 (3)0.4648 (3)0.0212 (6)
O30.2432 (3)0.3036 (3)0.5528 (3)0.0199 (6)
N10.6687 (4)0.0890 (3)0.5152 (3)0.0145 (6)
N20.7360 (4)−0.0460 (3)0.6050 (3)0.0150 (6)
N30.8896 (4)−0.0486 (4)0.6726 (3)0.0187 (7)
N40.9234 (4)0.0835 (3)0.6289 (3)0.0181 (7)
N90.2429 (4)0.4286 (3)0.1938 (3)0.0151 (6)
N100.5150 (4)0.1995 (3)0.1484 (3)0.0167 (7)
C10.7862 (5)0.1654 (4)0.5330 (4)0.0142 (8)
C20.7527 (5)0.3265 (4)0.4521 (4)0.0174 (8)
C30.1195 (5)0.5462 (4)0.2218 (4)0.0190 (8)
H30.06960.52300.31730.023*
C40.0345 (5)0.6728 (4)0.1188 (4)0.0230 (9)
H4−0.05260.75320.14320.028*
C50.0777 (5)0.6817 (4)−0.0214 (4)0.0232 (9)
H50.01960.7672−0.09510.028*
C60.2080 (5)0.5619 (4)−0.0508 (4)0.0189 (8)
H60.24270.5655−0.14540.023*
C70.2875 (5)0.4368 (4)0.0589 (4)0.0156 (8)
C80.4293 (5)0.3049 (4)0.0329 (4)0.0157 (8)
C90.4693 (5)0.2928 (5)−0.1038 (4)0.0240 (9)
H90.40560.3679−0.18420.029*
C100.6035 (6)0.1695 (5)−0.1209 (4)0.0289 (10)
H100.63160.1582−0.21340.035*
C110.6960 (6)0.0634 (5)−0.0029 (4)0.0282 (9)
H110.7911−0.0205−0.01280.034*
C120.6479 (5)0.0810 (4)0.1307 (4)0.0243 (9)
H120.71060.00720.21230.029*
H3A0.149 (5)0.288 (5)0.531 (5)0.037 (14)*
H3B0.234 (6)0.388 (4)0.563 (5)0.045 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.01564 (15)0.01420 (16)0.01338 (16)−0.00440 (11)−0.00143 (10)−0.00027 (11)
O10.0236 (14)0.0146 (13)0.0214 (14)−0.0080 (11)−0.0036 (11)0.0020 (11)
O20.0216 (13)0.0211 (14)0.0258 (15)−0.0135 (12)0.0028 (11)−0.0069 (12)
O30.0193 (14)0.0196 (15)0.0226 (15)−0.0068 (12)0.0009 (11)−0.0071 (12)
N10.0158 (15)0.0149 (16)0.0129 (16)−0.0050 (13)0.0013 (12)−0.0028 (13)
N20.0163 (15)0.0139 (16)0.0122 (16)−0.0035 (13)0.0010 (12)0.0008 (13)
N30.0174 (15)0.0203 (17)0.0183 (17)−0.0062 (14)0.0006 (13)−0.0037 (14)
N40.0158 (15)0.0193 (17)0.0186 (17)−0.0039 (13)0.0000 (13)−0.0048 (14)
N90.0146 (14)0.0157 (16)0.0154 (16)−0.0054 (13)0.0004 (12)−0.0035 (13)
N100.0159 (15)0.0134 (16)0.0204 (17)−0.0047 (13)0.0021 (13)−0.0027 (13)
C10.0130 (16)0.019 (2)0.0132 (18)−0.0056 (15)0.0047 (14)−0.0077 (16)
C20.0219 (19)0.022 (2)0.0133 (19)−0.0091 (17)0.0087 (16)−0.0108 (16)
C30.0181 (18)0.020 (2)0.017 (2)−0.0035 (16)0.0011 (16)−0.0034 (16)
C40.0218 (19)0.018 (2)0.025 (2)−0.0004 (17)−0.0010 (17)−0.0043 (17)
C50.0231 (19)0.017 (2)0.023 (2)−0.0026 (17)−0.0066 (17)0.0033 (17)
C60.0233 (19)0.020 (2)0.0126 (19)−0.0088 (17)0.0002 (16)0.0000 (16)
C70.0150 (17)0.0170 (19)0.0151 (19)−0.0071 (15)−0.0031 (15)−0.0018 (16)
C80.0146 (17)0.0166 (19)0.0159 (19)−0.0058 (15)0.0015 (15)−0.0027 (16)
C90.028 (2)0.027 (2)0.017 (2)−0.0085 (18)0.0041 (17)−0.0045 (17)
C100.034 (2)0.031 (2)0.022 (2)−0.007 (2)0.0113 (19)−0.0107 (19)
C110.033 (2)0.018 (2)0.029 (2)−0.0001 (18)0.0075 (19)−0.0059 (18)
C120.024 (2)0.016 (2)0.029 (2)−0.0026 (17)0.0019 (17)−0.0024 (17)
Geometric parameters (Å, º) top
Cd1—N92.285 (3)N10—C121.349 (5)
Cd1—N2i2.304 (3)C1—C21.510 (5)
Cd1—N12.310 (3)C3—C41.372 (5)
Cd1—O32.314 (3)C3—H30.9966
Cd1—O12.330 (2)C4—C51.388 (6)
Cd1—N102.352 (3)C4—H40.9500
O1—C21.260 (4)C5—C61.389 (5)
O2—C21.242 (4)C5—H50.9500
O3—H3A0.80 (2)C6—C71.390 (5)
O3—H3B0.83 (2)C6—H60.9500
N1—C11.329 (5)C7—C81.500 (5)
N1—N21.342 (4)C8—C91.389 (5)
N2—N31.324 (4)C9—C101.382 (5)
N2—Cd1i2.304 (3)C9—H90.9500
N3—N41.330 (4)C10—C111.376 (6)
N4—C11.330 (5)C10—H100.9500
N9—C71.342 (5)C11—C121.386 (6)
N9—C31.344 (5)C11—H110.9500
N10—C81.342 (5)C12—H120.9500
N9—Cd1—N2i106.72 (10)N4—C1—C2127.8 (3)
N9—Cd1—N1155.62 (10)O2—C2—O1125.7 (4)
N2i—Cd1—N196.01 (10)O2—C2—C1118.7 (3)
N9—Cd1—O395.41 (10)O1—C2—C1115.6 (3)
N2i—Cd1—O387.65 (10)N9—C3—C4123.2 (3)
N1—Cd1—O394.18 (9)N9—C3—H3113.3
N9—Cd1—O185.09 (10)C4—C3—H3121.4
N2i—Cd1—O1168.16 (9)C3—C4—C5119.0 (4)
N1—Cd1—O172.19 (10)C3—C4—H4120.5
O3—Cd1—O192.14 (9)C5—C4—H4120.5
N9—Cd1—N1071.32 (10)C4—C5—C6118.2 (4)
N2i—Cd1—N1091.88 (10)C4—C5—H5120.9
N1—Cd1—N1099.78 (10)C6—C5—H5120.9
O3—Cd1—N10166.00 (10)C5—C6—C7119.6 (3)
O1—Cd1—N1091.16 (10)C5—C6—H6120.2
C2—O1—Cd1118.0 (2)C7—C6—H6120.2
Cd1—O3—H3A96 (3)N9—C7—C6121.7 (3)
Cd1—O3—H3B119 (3)N9—C7—C8116.5 (3)
H3A—O3—H3B117 (3)C6—C7—C8121.7 (3)
C1—N1—N2104.9 (3)N10—C8—C9121.9 (3)
C1—N1—Cd1113.4 (2)N10—C8—C7116.5 (3)
N2—N1—Cd1141.1 (2)C9—C8—C7121.5 (3)
N3—N2—N1108.9 (3)C10—C9—C8118.8 (4)
N3—N2—Cd1i128.6 (2)C10—C9—H9120.6
N1—N2—Cd1i122.5 (2)C8—C9—H9120.6
N2—N3—N4109.4 (3)C11—C10—C9119.5 (4)
N3—N4—C1105.2 (3)C11—C10—H10120.2
C7—N9—C3118.2 (3)C9—C10—H10120.2
C7—N9—Cd1118.7 (2)C10—C11—C12118.8 (4)
C3—N9—Cd1122.4 (2)C10—C11—H11120.6
C8—N10—C12118.8 (3)C12—C11—H11120.6
C8—N10—Cd1116.4 (2)N10—C12—C11122.1 (4)
C12—N10—Cd1124.7 (3)N10—C12—H12119.0
N1—C1—N4111.6 (3)C11—C12—H12119.0
N1—C1—C2120.6 (3)
Symmetry code: (i) −x+1, −y, −z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3B···O2ii0.83 (2)2.01 (3)2.794 (4)158 (4)
O3—H3A···O2iii0.80 (2)2.09 (4)2.769 (4)143 (4)
Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) x−1, y, z.

Experimental details

Crystal data
Chemical formula[Cd2(C2N4O2)2(C10H8N2)2(H2O)2]
Mr797.32
Crystal system, space groupTriclinic, P1
Temperature (K)173
a, b, c (Å)7.5218 (13), 9.6372 (16), 9.7335 (16)
α, β, γ (°)75.628 (3), 89.686 (3), 74.461 (2)
V (Å3)657.10 (19)
Z1
Radiation typeMo Kα
µ (mm−1)1.69
Crystal size (mm)0.28 × 0.22 × 0.16
Data collection
DiffractometerBruker SMART CCD area-detector
Absorption correctionMulti-scan
(SADABS; Bruker, 1998)
Tmin, Tmax0.650, 0.774
No. of measured, independent and
observed [I > 2σ(I)] reflections		3760, 2268, 1930
Rint0.019
(sin θ/λ)max (Å−1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.025, 0.066, 1.11
No. of reflections2168
No. of parameters207
No. of restraints3
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3)0.70, −0.47

Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top
Cd1—N92.285 (3)Cd1—O32.314 (3)
Cd1—N2i2.304 (3)Cd1—O12.330 (2)
Cd1—N12.310 (3)Cd1—N102.352 (3)
Symmetry code: (i) −x+1, −y, −z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3B···O2ii0.83 (2)2.01 (3)2.794 (4)158 (4)
O3—H3A···O2iii0.80 (2)2.09 (4)2.769 (4)143 (4)
Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) x−1, y, z.
 

References

First citationBruker (1998). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
 First citationCheng, A.-L., Liu, N., Yue, Y.-F., Jiang, Y.-W., Gao, E.-Q., Yan, C.-H. & He, M.-Y. (2007). Chem. Commun. pp. 407–409.  Web of Science CSD CrossRef CAS Google Scholar
 First citationJia, Q.-X., Sun, W.-W., Yao, C.-F., Wu, H.-H., Gao, E.-Q. & Liu, C. (2009). Dalton Trans. pp. 2721–2730.  Web of Science CSD CrossRef Google Scholar
 First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 First citationWu, A.-Q., Chen, Q.-Y., Wu, M.-F., Zheng, F.-K., Chen, F., Guo, G.-C. & Huang, J.-S. (2009). Inorg. Chem. 62, 1622–1630.  CAS Google Scholar
 First citationWu, M.-F., Zheng, F.-K., Wu, A.-Q., Li, -Y., Wang, M.-S., Zhou, W.-W., Chen, F., Guo, G.-C. & Huang, J.-S. (2010). CrystEngComm, 12, 260–269.  Web of Science CSD CrossRef CAS Google Scholar
 First citationZhao, H., Qu, Z.-R., Ye, H.-Y. & Xiong, R.-G. (2008). Chem. Soc. Rev. 37, 84–100  Web of Science CrossRef PubMed Google Scholar
 First citationZhong, D.-C., Meng, M., Zhu, J., Yang, G.-Y. & Lu, T.-B. (2010). Chem. Commun. 46 , 4354–4356.  Web of Science CSD CrossRef CAS Google Scholar

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ISSN: 2056-9890
Volume 66| Part 8| August 2010| Pages m981-m982
https://doi.org/10.1107/S1600536810027613
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