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

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ISSN: 2056-9890

catena-Poly[[[1,2-bis­­(benzimidazol-2-yl)ethane]cadmium(II)]-μ-sebacato]

aSchool of Chemistry and Chemical Engineering, Central South University, Changsha 410083, People's Republic of China, and bSchool of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin, 541004, People's Republic of China
*Correspondence e-mail: zmh@mailbox.gxnu.edu.cn

(Received 29 January 2010; accepted 11 February 2010; online 13 March 2010)

In the title compound, [Cd(C10H16O4)(C16H14N4)]n, the CdII ion is six-coordinated in a distorted octa­hedral geometry by four carboxyl­ate O atoms from two sebacate ligands and two N atoms from the chelating 1,4-bis­(2-benzimidazol­yl)ethanebutane ligand. Neighboring CdII ions are bridged by the sebacate ligands, forming a zigzag polymeric chain structure. The chains are further extended into a three-dimensional supra­molecular structure through inter­molecular N—H⋯O hydrogen bonds.

Related literature

For the synthesis of the ligand, see: van Albada et al. (1995[Albada, G. A. van, Lakin, M. T., Veldman, N., Spek, A. L. & Reedijk, J. (1995). Inorg. Chem. 34, 4910-4917.]) and literature cited therein. For M–dicarboxyl­ate complexes with aromatic N-donor chelating ligands, see: Wei et al. (2010[Wei, L.-Q., Zeng, M.-H. & Ng, S. W. (2010). Acta Cryst. E66, m56.]) [M = lead(II) adduct]; Meng et al. (2008[Meng, F.-Y., Teng, L., Chen, X. M., Zhao, B. L. & Jiao, P. (2008). Acta Cryst. E64, m319.]) [M = zinc(II) adduct]; Wang et al. (2006[Wang, X.-L., Qin, C., Wang, E.-B. & Xu, L. (2006). Cryst. Growth Des. 6, 2061-2065.]) [M = cadmium(II) and zinc(II) adducts].

[Scheme 1]

Experimental

Crystal data
  • [Cd(C10H16O4)(C16H14N4)]

  • Mr = 574.95

  • Monoclinic, P 21 /c

  • a = 8.7554 (14) Å

  • b = 15.674 (3) Å

  • c = 18.455 (3) Å

  • β = 98.851 (3)°

  • V = 2502.4 (7) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 0.91 mm−1

  • T = 110 K

  • 0.48 × 0.34 × 0.27 mm

Data collection
  • Bruker SMART APEX CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Goöttingen, Germany.]) Tmin = 0.669, Tmax = 0.791

  • 10665 measured reflections

  • 4390 independent reflections

  • 3533 reflections with I > 2σ(I)

  • Rint = 0.026

Refinement
  • R[F2 > 2σ(F2)] = 0.032

  • wR(F2) = 0.096

  • S = 1.09

  • 4390 reflections

  • 316 parameters

  • H-atom parameters constrained

  • Δρmax = 0.82 e Å−3

  • Δρmin = −0.44 e Å−3

Table 1
Selected bond lengths (Å)

Cd1—N1 2.246 (3)
Cd1—N3 2.287 (3)
Cd1—O2 2.340 (3)
Cd1—O1 2.348 (3)
Cd1—O3 2.377 (3)
Cd1—O4 2.382 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
N2—H2A⋯O2i 0.88 1.85 2.722 (4) 173
N4—H4A⋯O3ii 0.88 1.87 2.686 (4) 154
Symmetry codes: (i) x-1, y, z; (ii) -x, -y+1, -z+1.

Data collection: SMART (Bruker, 2001[Bruker (2001). SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2001[Bruker (2001). SAINT and SMART. 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: X-SEED (Barbour, 2001[Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). publCIF. In preparation.]) and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).

Supporting information


Comment top

In recent years, studies on metal-dicarboxylate complexes with aromatic N-donor chelating ligands have attracted special attention because of their interesting structural and chemical properties (Wei et al., 2010; Meng et al., 2008; Wang et al., 2006). Herein, the title new cadmium-dicarboxylate complex, Fig. 1, is reported.

Selected bond distances are listed in Table 1. Each Cd(II) center is six-coordinated by two N atoms of the chelating 1,4-Bis(2-benzimidazolyl)ethanebutane ligand and four O atoms from two sebacate ligands. The neighboring Cd(II) ions are bridged by sebacate ligands to form a zigzag polymeric chain structure (Fig. 2). In the crystalstructure, the adjacent chains are linked via N—H···O hydrogen bonds (Table 2) resulting in the formation of a three-dimensional supramolecular structure.

Related literature top

For the synthesis of the ligand, see: van Albada et al. (1995) and literature cited therein. For M–dicarboxylate complexes with aromatic N-donor chelating ligands, see: Wei et al. (2010) [M = lead(II) adduct]; Meng et al. (2008) [M = zinc(II) adduct]; Wang et al. (2006) [M = cadmium(II) and zinc(II) adducts].

Experimental top

1,4-Bis(2-benzimidazolyl)ethanebutane was synthesized by using aliterature method (van Albada et al., 1995). A solution of Cd(NO3)2.6H2O (0.17 g, 0.5 mmol), 1,4-Bis(2-benzimidazolyl)ethanebutane (0.13 g, 0.5 mmol), sebacic acid (0.10 g, 0.5 mmol), NaOH (0.02 g, 1 mmol) in H2O (10 ml) and CH3OH (5 ml) was stirred under ambient conditions, then sealed in a Teflon-lined steel vessel, heated at 443 K for 3 d, and cooled to room temperature. The resulting product was recovered by filtration, washed with distilled water and dried in air (35% yield).

Refinement top

The C-bound H atoms were placed in calculated positions (C—H = 0.95–0.98 Å) and included in the refinement in the riding-model approximation, with Uiso(H) = 1.2Ueq(C). The amino H atoms were located in a difference Fourier map and refined isotropically with distance restraints of N—H = 0.88 (1) Å.

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010) and PLATON (Spek, 2009).

catena-Poly[[[1,2-bis(benzimidazol-2-yl)ethane]cadmium(II)]- µ-sebacato] top
Crystal data top
[Cd(C10H16O4)(C16H14N4)]F(000) = 1176
Mr = 574.95Dx = 1.526 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5481 reflections
a = 8.7554 (14) Åθ = 2.4–27.0°
b = 15.674 (3) ŵ = 0.91 mm1
c = 18.455 (3) ÅT = 110 K
β = 98.851 (3)°Block, yellow
V = 2502.4 (7) Å30.48 × 0.34 × 0.27 mm
Z = 4
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
4390 independent reflections
Radiation source: fine-focus sealed tube3533 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
phi and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 106
Tmin = 0.669, Tmax = 0.791k = 1817
10665 measured reflectionsl = 2121
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.096H-atom parameters constrained
S = 1.09 w = 1/[s2(Fo2) + (0.048P)2 + 3.287P]
where P = (Fo2 + 2Fc2)/3
4390 reflections(Δ/σ)max < 0.001
316 parametersΔρmax = 0.82 e Å3
0 restraintsΔρmin = 0.44 e Å3
Crystal data top
[Cd(C10H16O4)(C16H14N4)]V = 2502.4 (7) Å3
Mr = 574.95Z = 4
Monoclinic, P21/cMo Kα radiation
a = 8.7554 (14) ŵ = 0.91 mm1
b = 15.674 (3) ÅT = 110 K
c = 18.455 (3) Å0.48 × 0.34 × 0.27 mm
β = 98.851 (3)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
4390 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
3533 reflections with I > 2σ(I)
Tmin = 0.669, Tmax = 0.791Rint = 0.026
10665 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0320 restraints
wR(F2) = 0.096H-atom parameters constrained
S = 1.09Δρmax = 0.82 e Å3
4390 reflectionsΔρmin = 0.44 e Å3
316 parameters
Special details top

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
Cd10.09748 (3)0.490930 (16)0.300044 (14)0.01805 (11)
N10.1515 (4)0.52080 (19)0.25864 (16)0.0194 (7)
N20.4062 (4)0.50949 (19)0.25203 (17)0.0203 (7)
H2A0.49660.48850.25810.024*
N30.0647 (4)0.41909 (19)0.40440 (16)0.0181 (7)
N40.0190 (3)0.38418 (19)0.50792 (15)0.0190 (7)
H4A0.08360.37240.53870.023*
O10.1064 (3)0.38258 (17)0.21291 (15)0.0269 (6)
O20.3259 (3)0.43106 (16)0.27181 (14)0.0210 (6)
O30.1740 (3)0.60960 (16)0.37739 (13)0.0217 (6)
O40.1927 (3)0.62282 (16)0.26098 (14)0.0233 (6)
C10.2210 (4)0.5909 (2)0.2205 (2)0.0214 (8)
C20.1571 (5)0.6594 (3)0.1866 (2)0.0278 (9)
H2B0.04850.66450.18830.033*
C30.2570 (5)0.7191 (3)0.1510 (2)0.0299 (10)
H3A0.21640.76630.12780.036*
C40.4171 (5)0.7116 (3)0.1481 (2)0.0302 (10)
H4B0.48220.75440.12340.036*
C50.4836 (5)0.6447 (3)0.1799 (2)0.0272 (9)
H5A0.59240.63960.17730.033*
C60.3813 (4)0.5844 (2)0.2163 (2)0.0213 (8)
C70.2672 (4)0.4744 (2)0.27599 (19)0.0197 (8)
C80.2521 (5)0.3929 (2)0.3185 (2)0.0219 (8)
H8A0.16530.35980.30400.026*
H8B0.34760.35910.30450.026*
C90.2244 (4)0.4032 (2)0.4013 (2)0.0206 (8)
H9A0.27280.45730.41370.025*
H9B0.27770.35610.42300.025*
C100.0578 (4)0.4038 (2)0.4366 (2)0.0191 (8)
C110.1930 (4)0.4077 (2)0.46061 (19)0.0176 (8)
C120.3508 (4)0.4136 (2)0.4588 (2)0.0226 (9)
H12A0.38840.42930.41500.027*
C130.4501 (5)0.3963 (2)0.5213 (2)0.0224 (8)
H13A0.55830.39920.52090.027*
C140.3941 (5)0.3740 (2)0.5875 (2)0.0236 (9)
H14A0.46580.36290.63060.028*
C150.2386 (5)0.3684 (2)0.5901 (2)0.0220 (8)
H15A0.20010.35370.63380.026*
C160.1396 (4)0.3857 (2)0.5243 (2)0.0189 (8)
C170.2500 (5)0.3857 (2)0.2217 (2)0.0212 (8)
C180.3369 (5)0.3376 (2)0.1691 (2)0.0242 (9)
H18A0.44880.34990.18150.029*
H18B0.32200.27550.17490.029*
C190.2816 (5)0.3627 (2)0.0897 (2)0.0271 (9)
H19A0.34100.33030.05740.033*
H19B0.17120.34720.07640.033*
C200.3008 (5)0.4576 (3)0.0773 (2)0.0288 (9)
H20A0.40980.47330.09490.035*
H20B0.23560.48920.10750.035*
C210.2588 (5)0.4865 (3)0.0021 (2)0.0285 (9)
H21A0.15210.46810.02120.034*
H21B0.32930.45890.03220.034*
C220.2704 (5)0.5833 (3)0.0092 (2)0.0305 (10)
H22A0.37460.60150.01420.037*
H22B0.19440.61000.01830.037*
C230.2422 (5)0.6172 (2)0.0878 (2)0.0245 (9)
H23A0.32480.59610.11430.029*
H23B0.14230.59490.11320.029*
C240.2393 (5)0.7145 (2)0.0905 (2)0.0281 (9)
H24A0.15410.73530.06560.042*
H24B0.33750.73660.06310.042*
C250.2180 (5)0.7502 (2)0.3325 (2)0.0225 (8)
H25A0.12730.77890.30400.034*
H25B0.30960.76660.31010.034*
C260.1956 (4)0.6554 (2)0.3231 (2)0.0210 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.01791 (16)0.02168 (16)0.01482 (16)0.00217 (11)0.00329 (10)0.00041 (11)
N10.0207 (17)0.0248 (17)0.0121 (16)0.0036 (13)0.0001 (13)0.0008 (12)
N20.0156 (16)0.0292 (18)0.0161 (16)0.0049 (14)0.0023 (13)0.0007 (13)
N30.0228 (17)0.0168 (15)0.0149 (16)0.0013 (13)0.0036 (13)0.0002 (12)
N40.0260 (19)0.0199 (16)0.0119 (16)0.0022 (13)0.0056 (14)0.0031 (12)
O10.0209 (16)0.0298 (15)0.0292 (16)0.0017 (12)0.0016 (12)0.0059 (12)
O20.0210 (14)0.0223 (14)0.0199 (14)0.0034 (11)0.0036 (11)0.0037 (11)
O30.0284 (15)0.0215 (14)0.0164 (14)0.0031 (11)0.0073 (11)0.0033 (11)
O40.0301 (16)0.0256 (14)0.0146 (14)0.0033 (12)0.0045 (12)0.0017 (11)
C10.026 (2)0.022 (2)0.0157 (19)0.0027 (16)0.0013 (16)0.0016 (15)
C20.025 (2)0.031 (2)0.027 (2)0.0058 (18)0.0021 (17)0.0037 (18)
C30.039 (3)0.026 (2)0.024 (2)0.0026 (19)0.0026 (19)0.0080 (17)
C40.034 (3)0.029 (2)0.027 (2)0.0033 (19)0.0005 (19)0.0054 (18)
C50.025 (2)0.031 (2)0.025 (2)0.0014 (18)0.0011 (17)0.0028 (17)
C60.025 (2)0.022 (2)0.017 (2)0.0003 (16)0.0022 (16)0.0020 (15)
C70.023 (2)0.023 (2)0.0126 (19)0.0032 (16)0.0034 (16)0.0052 (15)
C80.024 (2)0.022 (2)0.020 (2)0.0056 (16)0.0026 (16)0.0013 (15)
C90.023 (2)0.022 (2)0.017 (2)0.0033 (16)0.0059 (16)0.0019 (15)
C100.023 (2)0.0124 (18)0.022 (2)0.0009 (15)0.0044 (16)0.0023 (15)
C110.024 (2)0.0118 (17)0.0165 (19)0.0007 (15)0.0018 (16)0.0010 (14)
C120.027 (2)0.0191 (19)0.022 (2)0.0021 (16)0.0049 (17)0.0005 (15)
C130.022 (2)0.022 (2)0.022 (2)0.0002 (16)0.0012 (17)0.0042 (16)
C140.031 (2)0.020 (2)0.017 (2)0.0055 (17)0.0016 (17)0.0012 (15)
C150.030 (2)0.020 (2)0.016 (2)0.0039 (16)0.0040 (17)0.0028 (15)
C160.026 (2)0.0159 (18)0.0142 (19)0.0006 (16)0.0021 (16)0.0027 (14)
C170.026 (2)0.0192 (19)0.018 (2)0.0037 (16)0.0015 (17)0.0050 (15)
C180.026 (2)0.022 (2)0.025 (2)0.0019 (17)0.0020 (17)0.0034 (16)
C190.035 (2)0.025 (2)0.022 (2)0.0052 (18)0.0060 (18)0.0038 (17)
C200.036 (2)0.023 (2)0.026 (2)0.0018 (18)0.0038 (19)0.0031 (17)
C210.038 (2)0.030 (2)0.017 (2)0.0023 (19)0.0010 (18)0.0007 (16)
C220.045 (3)0.026 (2)0.019 (2)0.0030 (19)0.0010 (19)0.0012 (17)
C230.027 (2)0.021 (2)0.025 (2)0.0038 (17)0.0013 (17)0.0003 (16)
C240.037 (2)0.022 (2)0.024 (2)0.0015 (18)0.0015 (19)0.0021 (16)
C250.022 (2)0.026 (2)0.019 (2)0.0033 (16)0.0018 (16)0.0029 (16)
C260.0127 (19)0.026 (2)0.023 (2)0.0023 (16)0.0001 (15)0.0007 (17)
Geometric parameters (Å, º) top
Cd1—N12.246 (3)C9—H9B0.9900
Cd1—N32.287 (3)C11—C161.374 (5)
Cd1—O22.340 (3)C11—C121.391 (5)
Cd1—O12.348 (3)C12—C131.360 (5)
Cd1—O32.377 (3)C12—H12A0.9500
Cd1—O42.382 (3)C13—C141.429 (5)
Cd1—C172.681 (4)C13—H13A0.9500
Cd1—C262.729 (4)C14—C151.372 (5)
N1—C71.326 (5)C14—H14A0.9500
N1—C11.393 (5)C15—C161.405 (5)
N2—C71.347 (5)C15—H15A0.9500
N2—C61.380 (5)C17—C181.522 (5)
N2—H2A0.8800C18—C191.521 (5)
N3—C101.325 (5)C18—H18A0.9900
N3—C111.418 (5)C18—H18B0.9900
N4—C101.344 (5)C19—C201.518 (5)
N4—C161.375 (5)C19—H19A0.9900
N4—H4A0.8800C19—H19B0.9900
O1—C171.244 (5)C20—C211.525 (6)
O2—C171.270 (4)C20—H20A0.9900
O3—C261.269 (4)C20—H20B0.9900
O4—C261.252 (4)C21—C221.528 (5)
C1—C61.398 (5)C21—H21A0.9900
C1—C21.401 (5)C21—H21B0.9900
C2—C31.377 (6)C22—C231.529 (5)
C2—H2B0.9500C22—H22A0.9900
C3—C41.400 (6)C22—H22B0.9900
C3—H3A0.9500C23—C241.526 (5)
C4—C51.375 (6)C23—H23A0.9900
C4—H4B0.9500C23—H23B0.9900
C5—C61.400 (6)C24—C25i1.509 (5)
C5—H5A0.9500C24—H24A0.9900
C7—C81.494 (5)C24—H24B0.9900
C8—C91.519 (5)C25—C261.506 (5)
C8—H8A0.9900C25—C24ii1.509 (5)
C8—H8B0.9900C25—H25A0.9900
C9—C101.503 (5)C25—H25B0.9900
C9—H9A0.9900
N1—Cd1—N398.51 (11)N4—C10—C9120.3 (3)
N1—Cd1—O2145.72 (10)C16—C11—C12120.5 (3)
N3—Cd1—O2102.28 (10)C16—C11—N3108.8 (3)
N1—Cd1—O192.89 (10)C12—C11—N3130.7 (3)
N3—Cd1—O1104.02 (10)C13—C12—C11118.3 (4)
O2—Cd1—O155.80 (9)C13—C12—H12A120.9
N1—Cd1—O3102.14 (10)C11—C12—H12A120.9
N3—Cd1—O386.56 (9)C12—C13—C14121.0 (4)
O2—Cd1—O3106.02 (9)C12—C13—H13A119.5
O1—Cd1—O3160.22 (9)C14—C13—H13A119.5
N1—Cd1—O494.74 (10)C15—C14—C13121.2 (4)
N3—Cd1—O4141.03 (10)C15—C14—H14A119.4
O2—Cd1—O485.97 (9)C13—C14—H14A119.4
O1—Cd1—O4111.74 (9)C14—C15—C16116.2 (3)
O3—Cd1—O454.78 (8)C14—C15—H15A121.9
N1—Cd1—C17118.86 (11)C16—C15—H15A121.9
N3—Cd1—C17106.81 (11)C11—C16—N4106.3 (3)
O2—Cd1—C1728.27 (10)C11—C16—C15122.8 (4)
O1—Cd1—C1727.65 (10)N4—C16—C15130.9 (3)
O3—Cd1—C17133.42 (10)O1—C17—O2121.5 (4)
O4—Cd1—C1798.27 (10)O1—C17—C18119.5 (3)
N1—Cd1—C2697.00 (11)O2—C17—C18119.0 (3)
N3—Cd1—C26114.25 (11)O1—C17—Cd161.1 (2)
O2—Cd1—C2698.88 (10)O2—C17—Cd160.75 (19)
O1—Cd1—C26138.34 (10)C18—C17—Cd1171.1 (3)
O3—Cd1—C2627.70 (10)C19—C18—C17111.7 (3)
O4—Cd1—C2627.29 (10)C19—C18—H18A109.3
C17—Cd1—C26119.61 (11)C17—C18—H18A109.3
C7—N1—C1105.3 (3)C19—C18—H18B109.3
C7—N1—Cd1122.8 (3)C17—C18—H18B109.3
C1—N1—Cd1131.4 (2)H18A—C18—H18B107.9
C7—N2—C6107.6 (3)C20—C19—C18111.8 (3)
C7—N2—H2A126.2C20—C19—H19A109.3
C6—N2—H2A126.2C18—C19—H19A109.3
C10—N3—C11104.7 (3)C20—C19—H19B109.3
C10—N3—Cd1133.0 (3)C18—C19—H19B109.3
C11—N3—Cd1119.3 (2)H19A—C19—H19B107.9
C10—N4—C16107.8 (3)C19—C20—C21114.8 (3)
C10—N4—H4A126.1C19—C20—H20A108.6
C16—N4—H4A126.1C21—C20—H20A108.6
C17—O1—Cd191.2 (2)C19—C20—H20B108.6
C17—O2—Cd191.0 (2)C21—C20—H20B108.6
C26—O3—Cd191.8 (2)H20A—C20—H20B107.5
C26—O4—Cd192.0 (2)C20—C21—C22111.6 (3)
N1—C1—C6109.1 (3)C20—C21—H21A109.3
N1—C1—C2131.1 (4)C22—C21—H21A109.3
C6—C1—C2119.8 (4)C20—C21—H21B109.3
C3—C2—C1117.8 (4)C22—C21—H21B109.3
C3—C2—H2B121.1H21A—C21—H21B108.0
C1—C2—H2B121.1C21—C22—C23115.1 (3)
C2—C3—C4121.3 (4)C21—C22—H22A108.5
C2—C3—H3A119.4C23—C22—H22A108.5
C4—C3—H3A119.4C21—C22—H22B108.5
C5—C4—C3122.4 (4)C23—C22—H22B108.5
C5—C4—H4B118.8H22A—C22—H22B107.5
C3—C4—H4B118.8C24—C23—C22112.2 (3)
C4—C5—C6116.0 (4)C24—C23—H23A109.2
C4—C5—H5A122.0C22—C23—H23A109.2
C6—C5—H5A122.0C24—C23—H23B109.2
N2—C6—C1105.5 (3)C22—C23—H23B109.2
N2—C6—C5131.8 (4)H23A—C23—H23B107.9
C1—C6—C5122.7 (4)C25i—C24—C23113.3 (3)
N1—C7—N2112.5 (3)C25i—C24—H24A108.9
N1—C7—C8125.9 (4)C23—C24—H24A108.9
N2—C7—C8121.6 (3)C25i—C24—H24B108.9
C7—C8—C9115.2 (3)C23—C24—H24B108.9
C7—C8—H8A108.5H24A—C24—H24B107.7
C9—C8—H8A108.5C26—C25—C24ii117.6 (3)
C7—C8—H8B108.5C26—C25—H25A107.9
C9—C8—H8B108.5C24ii—C25—H25A107.9
H8A—C8—H8B107.5C26—C25—H25B107.9
C10—C9—C8115.5 (3)C24ii—C25—H25B107.9
C10—C9—H9A108.4H25A—C25—H25B107.2
C8—C9—H9A108.4O4—C26—O3120.5 (3)
C10—C9—H9B108.4O4—C26—C25119.4 (3)
C8—C9—H9B108.4O3—C26—C25120.0 (3)
H9A—C9—H9B107.5O4—C26—Cd160.71 (19)
N3—C10—N4112.4 (3)O3—C26—Cd160.53 (19)
N3—C10—C9127.3 (3)C25—C26—Cd1169.2 (3)
Symmetry codes: (i) x, y+3/2, z1/2; (ii) x, y+3/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O2iii0.881.852.722 (4)173
N4—H4A···O3iv0.881.872.686 (4)154
Symmetry codes: (iii) x1, y, z; (iv) x, y+1, z+1.

Experimental details

Crystal data
Chemical formula[Cd(C10H16O4)(C16H14N4)]
Mr574.95
Crystal system, space groupMonoclinic, P21/c
Temperature (K)110
a, b, c (Å)8.7554 (14), 15.674 (3), 18.455 (3)
β (°) 98.851 (3)
V3)2502.4 (7)
Z4
Radiation typeMo Kα
µ (mm1)0.91
Crystal size (mm)0.48 × 0.34 × 0.27
Data collection
DiffractometerBruker SMART APEX CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.669, 0.791
No. of measured, independent and
observed [I > 2σ(I)] reflections
10665, 4390, 3533
Rint0.026
(sin θ/λ)max1)0.594
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.096, 1.09
No. of reflections4390
No. of parameters316
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.82, 0.44

Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2010) and PLATON (Spek, 2009).

Selected bond lengths (Å) top
Cd1—N12.246 (3)Cd1—O12.348 (3)
Cd1—N32.287 (3)Cd1—O32.377 (3)
Cd1—O22.340 (3)Cd1—O42.382 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O2i0.881.852.722 (4)172.8
N4—H4A···O3ii0.881.872.686 (4)154.2
Symmetry codes: (i) x1, y, z; (ii) x, y+1, z+1.
 

Acknowledgements

We thank Central South University and Guangxi Normal University for supporting this study.

References

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