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Acta Cryst. (2007). E63, m1920
https://doi.org/10.1107/S1600536807027936
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catena-Poly[[(1,10-phenanthroline-κ2N,N′)(pyridine-3-carboxyl­ato-κ2O:O′)cadmium(II)]-μ-pyridine-3-carboxyl­ato-κ3N:O,O′]

H.-C. Yi and P. Mei
The title complex, [Cd(C6H4NO2)2(C12H8N2)]n, is a one-dimensional chain-like coordination polymer. Adjacent chains are further aggregated into a three-dimensional network through π–π (interplanar distance is 3.5806 Å) and C—H...π inter­actions.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807027936/dn2189sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807027936/dn2189Isup2.hkl
Contains datablock I

CCDC reference: 654771

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.023
  • wR factor = 0.058
  • Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O2


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd1


Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1         (2)       1.98
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          1 Times


   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check
Comment top

Metal-organic coordination polymers have attracted considerable attention due to their intriguing potential applications, such as catalysis, magnetism, electronic and chemical separation (Leininger et al., 2000; Swiegers et al., 2000). Polydentate organic ligands are an important kind of ligands to construct coordination polymers. Many these hybrid materials have been synthesized and characterized by rational selection of suitable ligands. Among the various ligands, multidentate N– or O-donor ligands, such as pyridine- or imidazole-(di)carboxylic acids, have drawn extensive attention in the construction of coordination polymer. Pyridine-2,3-dicarboxylic acid is ralely used a linkage ligand (Gutschke et al., 1995; Yu et al., 2004). We present here the title new coordination polymer, (I), in which pyridine-2,3-dicarboxylic acid decarboxylates one carboxylic group and transforms to pyridine-3-carboxylic acid.

Compound (I) is a one-dimensional (one-dimensional) chain-like coordination polymer. The CdII ion of (I) is seven-coordinated by two N atoms from 1,10-phenanthroline, one N atoms and four O atoms from three different pyridine-3-dicarboxylates (Fig. 1). There are two types of pyridine-3-dicarboxylates, one chelating CdII with carboxylates, and the other acting as a bridge ligand with N atoms and carboxylates. The latter ligand link CdII ions to form a one-dimensional chain along a axis. Two adjacent chains are linked together via π-π interactions between the N3,C13,C14,C15,C16,C24 and N4,C22, C21,C20,C19,C23 rings of the 1,10-phenanthroline ligands with plane-to-plane distances of 3.542 and 3.565 Å and a slippage of 1.143 Å and 0.955 Å respectively. The dimeric chains further extend to three-dimensional (three-dimensional) supramolecular structure via π-π interactions between pyridine rings with a distance of 3.555 Å and a slippage of 0.427 Å. The whole packing is further stabilized by weak C—H···π interactions (Table 1).

Related literature top

For related literature, see: Chen et al. (2003); Gerrard & Wood (2000); Gutschke et al. (1995); Leininger et al. (2000); Li et al. (2006); Swiegers & Malefetse (2000); Yu et al. (2004).

Experimental top

A mixture of CdO (0.064 g, 0.05 mmol), 1,10-phenanthroline (0.0198 g, 0.1 mmol), pyridine-2,3-dicarboxylic acid (0.0167 g, 0.1 mmol) and 5.0 ml distilled water was mixed in a Teflon-lined autoclave and heated at 393 K for 3 days. After cooled to room temperature, block-like colorless crystals of (I) were obtained and washed with distlled water. The pyridine-3-dicarboxylic acid in (I) was believed to be obtained from in situ decarboxylation of pyridine-2,3-dicarboxylic acid. The similar decomposing behaviors have been observed previously (Gerrard, et al. 2000; Chen, et al. 2003; Li, et al. 2006)

Refinement top

Hydrogen atoms bonded to C atoms were placed in idealized location, with C—H = 0.93 Å and Uiso(H) = 1.2Ueq(C).

Structure description top

Metal-organic coordination polymers have attracted considerable attention due to their intriguing potential applications, such as catalysis, magnetism, electronic and chemical separation (Leininger et al., 2000; Swiegers et al., 2000). Polydentate organic ligands are an important kind of ligands to construct coordination polymers. Many these hybrid materials have been synthesized and characterized by rational selection of suitable ligands. Among the various ligands, multidentate N– or O-donor ligands, such as pyridine- or imidazole-(di)carboxylic acids, have drawn extensive attention in the construction of coordination polymer. Pyridine-2,3-dicarboxylic acid is ralely used a linkage ligand (Gutschke et al., 1995; Yu et al., 2004). We present here the title new coordination polymer, (I), in which pyridine-2,3-dicarboxylic acid decarboxylates one carboxylic group and transforms to pyridine-3-carboxylic acid.

Compound (I) is a one-dimensional (one-dimensional) chain-like coordination polymer. The CdII ion of (I) is seven-coordinated by two N atoms from 1,10-phenanthroline, one N atoms and four O atoms from three different pyridine-3-dicarboxylates (Fig. 1). There are two types of pyridine-3-dicarboxylates, one chelating CdII with carboxylates, and the other acting as a bridge ligand with N atoms and carboxylates. The latter ligand link CdII ions to form a one-dimensional chain along a axis. Two adjacent chains are linked together via π-π interactions between the N3,C13,C14,C15,C16,C24 and N4,C22, C21,C20,C19,C23 rings of the 1,10-phenanthroline ligands with plane-to-plane distances of 3.542 and 3.565 Å and a slippage of 1.143 Å and 0.955 Å respectively. The dimeric chains further extend to three-dimensional (three-dimensional) supramolecular structure via π-π interactions between pyridine rings with a distance of 3.555 Å and a slippage of 0.427 Å. The whole packing is further stabilized by weak C—H···π interactions (Table 1).

For related literature, see: Chen et al. (2003); Gerrard & Wood (2000); Gutschke et al. (1995); Leininger et al. (2000); Li et al. (2006); Swiegers & Malefetse (2000); Yu et al. (2004).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. The coordination environment of Cd in (I), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. All H atoms have been omitted for clarify.
catena-Poly[[(1,10-phenanthroline-κ2N,N')(pyridine-3-carboxylato-\k2O:O')cadmium(II)]-µ-pyridine-3-carboxylato-κ3N:O,O'] top
Crystal data top
[Cd(C6H4NO2)2(C12H8N2)]Z = 2
Mr = 536.81F(000) = 536
Triclinic, P1Dx = 1.694 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.9274 (5) ÅCell parameters from 5362 reflections
b = 10.8456 (7) Åθ = 2.3–29.5°
c = 13.3381 (9) ŵ = 1.08 mm−1
α = 77.705 (1)°T = 293 K
β = 84.094 (1)°Block, colourless
γ = 69.984 (1)°0.41 × 0.26 × 0.12 mm
V = 1052.23 (12) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer		4681 independent reflections
Radiation source: fine-focus sealed tube4465 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.015
φ and ω scansθmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)		h = −9→10
Tmin = 0.666, Tmax = 0.882k = −11→14
6811 measured reflectionsl = −17→16
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)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.058H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0261P)2 + 0.3996P]
where P = (Fo2 + 2Fc2)/3
4681 reflections(Δ/σ)max = 0.001
298 parametersΔρmax = 0.54 e Å−3
0 restraintsΔρmin = −0.51 e Å−3
Crystal data top
[Cd(C6H4NO2)2(C12H8N2)]γ = 69.984 (1)°
Mr = 536.81V = 1052.23 (12) Å3
Triclinic, P1Z = 2
a = 7.9274 (5) ÅMo Kα radiation
b = 10.8456 (7) ŵ = 1.08 mm−1
c = 13.3381 (9) ÅT = 293 K
α = 77.705 (1)°0.41 × 0.26 × 0.12 mm
β = 84.094 (1)°
Data collection top
Bruker SMART CCD area-detector
diffractometer		4681 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2000)		4465 reflections with I > 2σ(I)
Tmin = 0.666, Tmax = 0.882Rint = 0.015
6811 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0230 restraints
wR(F2) = 0.058H-atom parameters constrained
S = 1.07Δρmax = 0.54 e Å−3
4681 reflectionsΔρmin = −0.51 e Å−3
298 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
Cd10.781715 (17)0.224799 (13)0.236286 (10)0.03447 (5)
C10.9019 (3)0.6148 (2)0.33832 (19)0.0525 (5)
H10.95840.60330.27470.063*
C20.8012 (3)0.5342 (2)0.38131 (17)0.0437 (5)
C30.7195 (3)0.5516 (2)0.4763 (2)0.0545 (6)
H30.64960.50000.50840.065*
C40.7429 (4)0.6465 (2)0.5229 (2)0.0586 (6)
H40.69000.65980.58700.070*
C50.8461 (4)0.7207 (2)0.4721 (2)0.0575 (6)
H50.86170.78420.50400.069*
C60.7872 (3)0.4299 (2)0.3280 (2)0.0529 (6)
C71.1925 (2)0.14076 (18)0.29063 (14)0.0320 (4)
H71.17760.22250.24670.038*
C81.3578 (2)0.07150 (18)0.33359 (13)0.0301 (3)
C91.3781 (3)−0.0484 (2)0.40090 (15)0.0375 (4)
H91.4867−0.09610.43260.045*
C101.2348 (3)−0.0964 (2)0.42046 (16)0.0436 (5)
H101.2457−0.17720.46490.052*
C111.0757 (3)−0.0219 (2)0.37277 (16)0.0405 (4)
H110.9800−0.05480.38530.049*
C121.5107 (2)0.12578 (19)0.30540 (14)0.0325 (4)
C130.8300 (3)−0.0623 (2)0.14946 (18)0.0495 (5)
H130.8667−0.10500.21560.059*
C140.7972 (4)−0.1364 (2)0.0844 (2)0.0606 (6)
H140.8126−0.22670.10690.073*
C150.7424 (4)−0.0746 (3)−0.0124 (2)0.0620 (7)
H150.7183−0.1222−0.05620.074*
C160.7224 (3)0.0611 (2)−0.04569 (17)0.0502 (5)
C170.6681 (4)0.1327 (3)−0.14689 (19)0.0654 (7)
H170.64100.0888−0.19260.078*
C180.6558 (4)0.2608 (3)−0.17691 (19)0.0661 (7)
H180.62240.3042−0.24350.079*
C190.6929 (3)0.3319 (2)−0.10875 (17)0.0504 (5)
C200.6834 (4)0.4663 (3)−0.13723 (19)0.0624 (7)
H200.65270.5127−0.20350.075*
C210.7189 (4)0.5282 (3)−0.0683 (2)0.0657 (7)
H210.71380.6171−0.08680.079*
C220.7633 (4)0.4577 (2)0.03071 (19)0.0557 (6)
H220.78720.50160.07750.067*
C230.7411 (3)0.2671 (2)−0.00733 (15)0.0402 (4)
C240.7590 (3)0.1274 (2)0.02443 (15)0.0386 (4)
N10.9242 (3)0.7081 (2)0.38144 (18)0.0617 (5)
N21.0527 (2)0.09557 (16)0.30935 (12)0.0352 (3)
N30.8111 (2)0.06612 (17)0.12083 (13)0.0399 (4)
N40.7732 (2)0.33079 (17)0.06161 (13)0.0421 (4)
O10.8802 (3)0.41230 (19)0.24723 (15)0.0697 (5)
O20.6869 (3)0.3643 (2)0.36485 (19)0.0807 (6)
O31.48444 (19)0.22957 (14)0.23695 (12)0.0451 (3)
O41.65543 (18)0.06529 (15)0.34869 (11)0.0428 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02902 (8)0.03845 (8)0.03973 (8)−0.01887 (6)−0.00330 (5)−0.00146 (6)
C10.0635 (15)0.0442 (12)0.0508 (12)−0.0217 (11)0.0034 (11)−0.0072 (10)
C20.0437 (11)0.0358 (10)0.0508 (12)−0.0111 (8)−0.0074 (9)−0.0068 (8)
C30.0559 (14)0.0493 (13)0.0618 (14)−0.0248 (11)0.0070 (11)−0.0099 (11)
C40.0729 (17)0.0507 (13)0.0503 (13)−0.0173 (12)0.0040 (12)−0.0136 (10)
C50.0745 (17)0.0449 (12)0.0598 (14)−0.0249 (12)−0.0057 (12)−0.0138 (11)
C60.0565 (14)0.0403 (11)0.0625 (15)−0.0108 (10)−0.0163 (11)−0.0123 (10)
C70.0301 (9)0.0342 (9)0.0356 (9)−0.0167 (7)−0.0027 (7)−0.0040 (7)
C80.0293 (8)0.0353 (9)0.0312 (8)−0.0168 (7)−0.0009 (6)−0.0075 (7)
C90.0331 (9)0.0426 (10)0.0382 (10)−0.0167 (8)−0.0077 (7)−0.0002 (8)
C100.0447 (11)0.0433 (11)0.0445 (11)−0.0241 (9)−0.0063 (9)0.0063 (8)
C110.0372 (10)0.0461 (11)0.0456 (10)−0.0274 (8)−0.0018 (8)−0.0013 (8)
C120.0278 (9)0.0387 (9)0.0367 (9)−0.0169 (7)0.0009 (7)−0.0101 (7)
C130.0540 (13)0.0434 (11)0.0502 (12)−0.0182 (10)0.0008 (10)−0.0041 (9)
C140.0740 (18)0.0438 (13)0.0674 (16)−0.0235 (12)0.0069 (13)−0.0150 (11)
C150.0754 (18)0.0584 (15)0.0611 (15)−0.0255 (13)0.0054 (13)−0.0279 (12)
C160.0516 (13)0.0528 (13)0.0458 (12)−0.0133 (10)0.0012 (10)−0.0162 (10)
C170.0823 (19)0.0722 (17)0.0438 (13)−0.0195 (14)−0.0072 (12)−0.0231 (12)
C180.0807 (19)0.0696 (17)0.0377 (12)−0.0101 (14)−0.0088 (12)−0.0091 (11)
C190.0505 (13)0.0528 (13)0.0382 (11)−0.0085 (10)0.0008 (9)−0.0031 (9)
C200.0718 (17)0.0540 (14)0.0444 (13)−0.0104 (12)−0.0014 (11)0.0088 (11)
C210.084 (2)0.0484 (14)0.0593 (15)−0.0265 (13)−0.0030 (14)0.0088 (11)
C220.0693 (16)0.0461 (12)0.0543 (13)−0.0284 (11)−0.0051 (11)0.0021 (10)
C230.0346 (10)0.0445 (11)0.0379 (10)−0.0116 (8)0.0028 (8)−0.0042 (8)
C240.0331 (10)0.0432 (10)0.0381 (10)−0.0110 (8)0.0036 (7)−0.0096 (8)
N10.0790 (15)0.0489 (11)0.0667 (13)−0.0343 (11)0.0047 (11)−0.0123 (10)
N20.0296 (8)0.0399 (8)0.0410 (8)−0.0190 (6)−0.0035 (6)−0.0045 (7)
N30.0392 (9)0.0405 (9)0.0397 (9)−0.0149 (7)−0.0012 (7)−0.0045 (7)
N40.0452 (10)0.0415 (9)0.0411 (9)−0.0204 (7)−0.0015 (7)−0.0007 (7)
O10.0977 (15)0.0558 (11)0.0590 (11)−0.0246 (10)−0.0054 (10)−0.0177 (9)
O20.0774 (14)0.0730 (13)0.1171 (18)−0.0472 (11)0.0106 (12)−0.0407 (12)
O30.0340 (7)0.0420 (8)0.0600 (9)−0.0213 (6)−0.0038 (6)0.0048 (7)
O40.0297 (7)0.0552 (9)0.0463 (8)−0.0215 (6)−0.0070 (6)−0.0004 (6)
Geometric parameters (Å, º) top
Cd1—N22.3059 (16)C11—H110.9300
Cd1—O3i2.3385 (14)C12—O41.241 (2)
Cd1—N42.3649 (17)C12—O31.259 (2)
Cd1—O22.420 (2)C12—Cd1ii2.7149 (18)
Cd1—O12.450 (2)C13—N31.323 (3)
Cd1—O4i2.4526 (14)C13—C141.398 (3)
Cd1—N32.4836 (17)C13—H130.9300
Cd1—C12i2.7149 (18)C14—C151.360 (4)
C1—N11.333 (3)C14—H140.9300
C1—C21.379 (3)C15—C161.402 (4)
C1—H10.9300C15—H150.9300
C2—C31.382 (3)C16—C241.401 (3)
C2—C61.497 (3)C16—C171.433 (3)
C3—C41.381 (4)C17—C181.334 (4)
C3—H30.9300C17—H170.9300
C4—C51.371 (4)C18—C191.420 (4)
C4—H40.9300C18—H180.9300
C5—N11.313 (3)C19—C201.404 (4)
C5—H50.9300C19—C231.410 (3)
C6—O21.240 (3)C20—C211.350 (4)
C6—O11.252 (3)C20—H200.9300
C7—N21.339 (2)C21—C221.390 (3)
C7—C81.381 (2)C21—H210.9300
C7—H70.9300C22—N41.327 (3)
C8—C91.383 (3)C22—H220.9300
C8—C121.502 (2)C23—N41.351 (3)
C9—C101.384 (3)C23—C241.444 (3)
C9—H90.9300C24—N31.350 (3)
C10—C111.377 (3)O3—Cd1ii2.3385 (14)
C10—H100.9300O4—Cd1ii2.4526 (14)
C11—N21.336 (3)
N2—Cd1—O3i140.89 (5)N2—C11—H11118.5
N2—Cd1—N4120.13 (6)C10—C11—H11118.5
O3i—Cd1—N491.96 (6)O4—C12—O3123.82 (17)
N2—Cd1—O294.99 (7)O4—C12—C8118.82 (17)
O3i—Cd1—O287.60 (6)O3—C12—C8117.34 (16)
N4—Cd1—O2118.14 (7)O4—C12—Cd1ii64.55 (10)
N2—Cd1—O184.12 (6)O3—C12—Cd1ii59.33 (9)
O3i—Cd1—O1126.26 (6)C8—C12—Cd1ii174.77 (13)
N4—Cd1—O179.62 (6)N3—C13—C14122.7 (2)
O2—Cd1—O153.38 (7)N3—C13—H13118.6
N2—Cd1—O4i86.27 (5)C14—C13—H13118.6
O3i—Cd1—O4i54.76 (5)C15—C14—C13119.1 (2)
N4—Cd1—O4i138.04 (5)C15—C14—H14120.5
O2—Cd1—O4i88.14 (6)C13—C14—H14120.5
O1—Cd1—O4i139.06 (6)C14—C15—C16119.8 (2)
N2—Cd1—N391.80 (6)C14—C15—H15120.1
O3i—Cd1—N379.14 (6)C16—C15—H15120.1
N4—Cd1—N368.45 (6)C24—C16—C15117.3 (2)
O2—Cd1—N3165.57 (6)C24—C16—C17119.6 (2)
O1—Cd1—N3140.29 (6)C15—C16—C17123.1 (2)
O4i—Cd1—N379.60 (5)C18—C17—C16121.4 (2)
N2—Cd1—C12i113.35 (6)C18—C17—H17119.3
O3i—Cd1—C12i27.59 (5)C16—C17—H17119.3
N4—Cd1—C12i115.76 (6)C17—C18—C19121.0 (2)
O2—Cd1—C12i88.34 (6)C17—C18—H18119.5
O1—Cd1—C12i140.09 (6)C19—C18—H18119.5
O4i—Cd1—C12i27.19 (5)C20—C19—C23117.3 (2)
N3—Cd1—C12i77.27 (5)C20—C19—C18123.0 (2)
N1—C1—C2124.7 (2)C23—C19—C18119.7 (2)
N1—C1—H1117.7C21—C20—C19119.9 (2)
C2—C1—H1117.7C21—C20—H20120.0
C1—C2—C3117.0 (2)C19—C20—H20120.0
C1—C2—C6120.8 (2)C20—C21—C22119.2 (2)
C3—C2—C6122.1 (2)C20—C21—H21120.4
C4—C3—C2119.2 (2)C22—C21—H21120.4
C4—C3—H3120.4N4—C22—C21123.2 (2)
C2—C3—H3120.4N4—C22—H22118.4
C5—C4—C3118.2 (2)C21—C22—H22118.4
C5—C4—H4120.9N4—C23—C19122.3 (2)
C3—C4—H4120.9N4—C23—C24118.41 (18)
N1—C5—C4124.3 (2)C19—C23—C24119.3 (2)
N1—C5—H5117.8N3—C24—C16122.73 (19)
C4—C5—H5117.8N3—C24—C23118.36 (18)
O2—C6—O1122.7 (2)C16—C24—C23118.91 (19)
O2—C6—C2119.7 (2)C5—N1—C1116.5 (2)
O1—C6—C2117.6 (2)C11—N2—C7117.95 (16)
N2—C7—C8123.01 (17)C11—N2—Cd1122.72 (12)
N2—C7—H7118.5C7—N2—Cd1119.30 (12)
C8—C7—H7118.5C13—N3—C24118.38 (19)
C7—C8—C9118.31 (16)C13—N3—Cd1126.33 (15)
C7—C8—C12119.94 (16)C24—N3—Cd1113.25 (13)
C9—C8—C12121.74 (16)C22—N4—C23118.06 (19)
C8—C9—C10119.18 (18)C22—N4—Cd1123.29 (16)
C8—C9—H9120.4C23—N4—Cd1117.31 (13)
C10—C9—H9120.4C6—O1—Cd191.02 (16)
C11—C10—C9118.61 (18)C6—O2—Cd192.73 (17)
C11—C10—H10120.7C12—O3—Cd1ii93.08 (11)
C9—C10—H10120.7C12—O4—Cd1ii88.26 (11)
N2—C11—C10122.92 (17)
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5—H5···Cg1iii0.932.973.853 (2)158
C17—H17···Cg1iv0.932.673.435 (2)140
Symmetry codes: (iii) −x+2, −y+1, −z+1; (iv) −x+2, −y, −z.

Experimental details

Crystal data
Chemical formula[Cd(C6H4NO2)2(C12H8N2)]
Mr536.81
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)7.9274 (5), 10.8456 (7), 13.3381 (9)
α, β, γ (°)77.705 (1), 84.094 (1), 69.984 (1)
V (Å3)1052.23 (12)
Z2
Radiation typeMo Kα
µ (mm−1)1.08
Crystal size (mm)0.41 × 0.26 × 0.12
Data collection
DiffractometerBruker SMART CCD area-detector
Absorption correctionMulti-scan
(SADABS; Bruker, 2000)
Tmin, Tmax0.666, 0.882
No. of measured, independent and
observed [I > 2σ(I)] reflections		6811, 4681, 4465
Rint0.015
(sin θ/λ)max (Å−1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.023, 0.058, 1.07
No. of reflections4681
No. of parameters298
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å−3)0.54, −0.51

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997), SHELXL97.

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5—H5···Cg1i0.932.973.853 (2)158.3
C17—H17···Cg1ii0.932.673.435 (2)140.3
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+2, −y, −z.
 

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