Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680704202X/hb2513sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680704202X/hb2513Isup2.hkl |
CCDC reference: 1296675
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.004 Å
- R factor = 0.023
- wR factor = 0.061
- Data-to-parameter ratio = 13.7
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT245_ALERT_2_C U(iso) H1W Smaller than U(eq) O5 by ... 0.04 AngSq PLAT355_ALERT_3_C Long O-H Bond (0.82A) O5 - H2W ... 1.06 Ang.
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1 (2) 2.06
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
For related literature, see: Gu et al. (2004); Wang et al. (2004); Zhang & Chen (2003).
A mixture of Cd(NO3)2.4H2O (0.150 g, 0.5 mmol), H2pydc (0.167 g, 1.0 mmol), bpy (0.156 g, 1.0 mmol) and H2O (18 ml) in a 30 ml Teflon-lined autoclave were heated under autogenous pressure at 413 K for five days. After cooling to room temperature, colorless blocks of (I) were obtained. Elemental analysis calculated for C17H13N3O5Cd: C 45.2, H 2.9, N 9.3%; found: C 45.0, H 2.8, N 9.2%.
All the C-bound H atoms were generated geometrically (C—H = 0.93 Å) and refined as riding with Uiso(H) = 1.2Ueq(C). The H atoms of the water molecule were located in a difference Fourier map and refined as riding in their as-found relative positions with free refinement of Uiso. The water H-atom positions reported here should be regarded as tentative.
In the title compound, (I), each CdII atom is six-coordinated in an octahedral geometry (Table 1) by two N atom from the 2,2'-bipyridine (bpy) ligand, and one N atom and three O atoms from three pyridine-2,4-dicarboxylate (pydc2-) dianions (one N,O-bidentate, two O-monodentate) (Fig. 1). The bridging pydc2- species result in a layered, polymeric network propagating in (100). Aromatic π–π interactions between the bpy molecules, with a shortest atom-to-atom distance of 3.721 (4) Å, and probable O—H···O hydrogen bonds (Fig. 2 and Table 2) complete the structure.
For related structures, see: Gu et al. (2004); Wang et al. (2004); Zhang & Chen (2003).
For related literature, see: Gu et al. (2004); Wang et al. (2004); Zhang & Chen (2003).
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
[Cd(C7H3NO4)(C10H8N2)]·H2O | F(000) = 896 |
Mr = 451.70 | Dx = 1.810 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3238 reflections |
a = 12.0969 (6) Å | θ = 2.3–26.0° |
b = 14.4457 (7) Å | µ = 1.35 mm−1 |
c = 10.1629 (5) Å | T = 292 K |
β = 111.045 (1)° | Block, colourless |
V = 1657.49 (14) Å3 | 0.43 × 0.33 × 0.23 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 3249 independent reflections |
Radiation source: fine-focus sealed tube | 2842 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.060 |
ω scans | θmax = 26.0°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −14→14 |
Tmin = 0.591, Tmax = 0.731 | k = −17→17 |
13935 measured reflections | l = −12→12 |
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)] = 0.023 | Hydrogen site location: difmap and geom |
wR(F2) = 0.061 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0309P)2] where P = (Fo2 + 2Fc2)/3 |
3249 reflections | (Δ/σ)max = 0.001 |
237 parameters | Δρmax = 0.43 e Å−3 |
0 restraints | Δρmin = −0.72 e Å−3 |
[Cd(C7H3NO4)(C10H8N2)]·H2O | V = 1657.49 (14) Å3 |
Mr = 451.70 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 12.0969 (6) Å | µ = 1.35 mm−1 |
b = 14.4457 (7) Å | T = 292 K |
c = 10.1629 (5) Å | 0.43 × 0.33 × 0.23 mm |
β = 111.045 (1)° |
Bruker SMART CCD area-detector diffractometer | 3249 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | 2842 reflections with I > 2σ(I) |
Tmin = 0.591, Tmax = 0.731 | Rint = 0.060 |
13935 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 0 restraints |
wR(F2) = 0.061 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | Δρmax = 0.43 e Å−3 |
3249 reflections | Δρmin = −0.72 e Å−3 |
237 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.244494 (14) | 0.182255 (10) | 0.898812 (16) | 0.02916 (8) | |
C14 | −0.0973 (2) | −0.14669 (16) | 0.7861 (2) | 0.0343 (5) | |
H14A | −0.0901 | −0.1872 | 0.8599 | 0.041* | |
C4 | 0.5261 (3) | 0.00825 (19) | 1.2185 (3) | 0.0503 (7) | |
H4A | 0.6083 | 0.0115 | 1.2572 | 0.060* | |
C10 | 0.4989 (3) | 0.27229 (19) | 0.9184 (3) | 0.0485 (7) | |
H10A | 0.4496 | 0.3112 | 0.8492 | 0.058* | |
O2 | 0.07129 (15) | 0.10789 (11) | 0.86810 (16) | 0.0410 (4) | |
N3 | −0.16050 (18) | −0.17299 (11) | 0.65473 (19) | 0.0296 (4) | |
N2 | 0.44967 (18) | 0.20406 (14) | 0.9674 (2) | 0.0361 (4) | |
N1 | 0.34439 (18) | 0.06681 (13) | 1.05976 (19) | 0.0362 (5) | |
C15 | −0.16857 (18) | −0.11471 (14) | 0.5488 (2) | 0.0262 (4) | |
O1 | −0.0301 (2) | 0.15522 (13) | 0.6491 (2) | 0.0621 (6) | |
C9 | 0.6189 (3) | 0.2877 (2) | 0.9654 (3) | 0.0604 (8) | |
H9A | 0.6498 | 0.3359 | 0.9286 | 0.072* | |
C5 | 0.4627 (2) | 0.07151 (16) | 1.1180 (2) | 0.0338 (5) | |
C12 | −0.05572 (19) | 0.00095 (14) | 0.7100 (2) | 0.0286 (5) | |
C2 | 0.3452 (3) | −0.0643 (2) | 1.2019 (3) | 0.0607 (8) | |
H2A | 0.3030 | −0.1094 | 1.2294 | 0.073* | |
C16 | −0.11956 (19) | −0.02688 (15) | 0.5725 (2) | 0.0294 (5) | |
H16A | −0.1292 | 0.0130 | 0.4974 | 0.035* | |
C13 | −0.0424 (2) | −0.06178 (15) | 0.8165 (2) | 0.0334 (5) | |
H13A | 0.0036 | −0.0468 | 0.9090 | 0.040* | |
C6 | 0.5212 (2) | 0.14681 (17) | 1.0671 (2) | 0.0354 (5) | |
C11 | −0.0009 (2) | 0.09652 (16) | 0.7424 (2) | 0.0358 (5) | |
C1 | 0.2879 (3) | 0.00001 (19) | 1.1009 (3) | 0.0474 (6) | |
H1A | 0.2058 | −0.0032 | 1.0593 | 0.057* | |
C7 | 0.6434 (3) | 0.1597 (2) | 1.1185 (3) | 0.0546 (7) | |
H7A | 0.6921 | 0.1202 | 1.1874 | 0.066* | |
C3 | 0.4659 (3) | −0.0600 (2) | 1.2609 (3) | 0.0645 (9) | |
H3A | 0.5073 | −0.1028 | 1.3291 | 0.077* | |
C8 | 0.6921 (3) | 0.2310 (3) | 1.0671 (3) | 0.0645 (9) | |
H8A | 0.7736 | 0.2404 | 1.1013 | 0.077* | |
O3 | −0.26657 (15) | −0.23395 (12) | 0.38788 (15) | 0.0384 (4) | |
C17 | −0.22854 (19) | −0.15273 (16) | 0.4008 (2) | 0.0282 (5) | |
O4 | −0.23259 (15) | −0.10070 (10) | 0.30068 (15) | 0.0363 (4) | |
O5 | −0.1177 (3) | 0.2292 (3) | 0.3783 (3) | 0.1224 (12) | |
H1W | −0.1044 | 0.1901 | 0.4386 | 0.088 (15)* | |
H2W | −0.0417 | 0.2560 | 0.3627 | 0.23 (3)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.03122 (11) | 0.02280 (10) | 0.02797 (11) | 0.00096 (6) | 0.00396 (8) | 0.00026 (6) |
C14 | 0.0464 (14) | 0.0303 (11) | 0.0239 (11) | −0.0063 (11) | 0.0099 (10) | 0.0006 (9) |
C4 | 0.0481 (16) | 0.0513 (16) | 0.0446 (15) | 0.0176 (13) | 0.0083 (13) | 0.0086 (12) |
C10 | 0.0527 (17) | 0.0474 (16) | 0.0425 (14) | −0.0086 (13) | 0.0137 (13) | 0.0044 (12) |
O2 | 0.0447 (10) | 0.0408 (10) | 0.0343 (9) | −0.0184 (8) | 0.0104 (8) | −0.0086 (7) |
N3 | 0.0367 (11) | 0.0245 (9) | 0.0250 (9) | −0.0024 (8) | 0.0081 (9) | −0.0014 (7) |
N2 | 0.0361 (11) | 0.0383 (11) | 0.0307 (10) | −0.0022 (9) | 0.0079 (9) | −0.0018 (9) |
N1 | 0.0407 (12) | 0.0317 (11) | 0.0358 (10) | 0.0073 (9) | 0.0131 (9) | 0.0051 (8) |
C15 | 0.0253 (11) | 0.0279 (11) | 0.0241 (10) | 0.0024 (9) | 0.0073 (9) | 0.0005 (8) |
O1 | 0.0675 (14) | 0.0331 (10) | 0.0621 (13) | −0.0128 (10) | −0.0054 (11) | 0.0116 (9) |
C9 | 0.0538 (19) | 0.078 (2) | 0.0511 (17) | −0.0243 (17) | 0.0214 (16) | −0.0022 (16) |
C5 | 0.0372 (13) | 0.0360 (13) | 0.0264 (11) | 0.0118 (10) | 0.0094 (10) | −0.0012 (9) |
C12 | 0.0287 (11) | 0.0256 (11) | 0.0315 (11) | −0.0033 (9) | 0.0110 (10) | −0.0045 (9) |
C2 | 0.071 (2) | 0.0491 (17) | 0.0670 (19) | 0.0080 (15) | 0.0302 (17) | 0.0243 (14) |
C16 | 0.0313 (12) | 0.0271 (11) | 0.0291 (11) | −0.0004 (9) | 0.0100 (10) | 0.0011 (9) |
C13 | 0.0413 (13) | 0.0340 (12) | 0.0233 (10) | −0.0068 (10) | 0.0096 (10) | −0.0058 (9) |
C6 | 0.0350 (13) | 0.0419 (13) | 0.0271 (11) | 0.0042 (11) | 0.0086 (10) | −0.0054 (10) |
C11 | 0.0358 (13) | 0.0285 (12) | 0.0432 (14) | −0.0055 (10) | 0.0143 (11) | −0.0033 (10) |
C1 | 0.0473 (15) | 0.0411 (15) | 0.0562 (16) | 0.0039 (12) | 0.0217 (13) | 0.0124 (12) |
C7 | 0.0381 (15) | 0.082 (2) | 0.0386 (15) | 0.0047 (15) | 0.0078 (13) | 0.0008 (14) |
C3 | 0.077 (2) | 0.0557 (19) | 0.0583 (19) | 0.0268 (16) | 0.0206 (17) | 0.0266 (15) |
C8 | 0.0436 (17) | 0.099 (3) | 0.0504 (17) | −0.0219 (18) | 0.0163 (15) | −0.0099 (18) |
O3 | 0.0495 (11) | 0.0301 (9) | 0.0281 (8) | −0.0037 (7) | 0.0049 (8) | −0.0044 (6) |
C17 | 0.0250 (11) | 0.0291 (12) | 0.0285 (11) | 0.0052 (9) | 0.0072 (9) | −0.0023 (9) |
O4 | 0.0456 (10) | 0.0368 (9) | 0.0232 (7) | −0.0004 (7) | 0.0084 (7) | 0.0026 (7) |
O5 | 0.0634 (18) | 0.224 (4) | 0.0726 (18) | −0.003 (2) | 0.0149 (15) | 0.053 (2) |
Cd1—O2 | 2.2742 (16) | C9—C8 | 1.366 (5) |
Cd1—N3i | 2.3030 (17) | C9—H9A | 0.9300 |
Cd1—O4ii | 2.3042 (14) | C5—C6 | 1.488 (3) |
Cd1—N1 | 2.3446 (18) | C12—C13 | 1.376 (3) |
Cd1—N2 | 2.346 (2) | C12—C16 | 1.391 (3) |
Cd1—O3i | 2.4125 (15) | C12—C11 | 1.516 (3) |
C14—N3 | 1.333 (3) | C2—C3 | 1.366 (4) |
C14—C13 | 1.376 (3) | C2—C1 | 1.373 (4) |
C14—H14A | 0.9300 | C2—H2A | 0.9300 |
C4—C5 | 1.379 (3) | C16—H16A | 0.9300 |
C4—C3 | 1.384 (4) | C13—H13A | 0.9300 |
C4—H4A | 0.9300 | C6—C7 | 1.392 (4) |
C10—N2 | 1.337 (3) | C1—H1A | 0.9300 |
C10—C9 | 1.374 (4) | C7—C8 | 1.379 (4) |
C10—H10A | 0.9300 | C7—H7A | 0.9300 |
O2—C11 | 1.273 (3) | C3—H3A | 0.9300 |
N3—C15 | 1.342 (3) | C8—H8A | 0.9300 |
N3—Cd1iii | 2.3030 (17) | O3—C17 | 1.250 (3) |
N2—C6 | 1.353 (3) | O3—Cd1iii | 2.4125 (15) |
N1—C1 | 1.334 (3) | C17—O4 | 1.252 (3) |
N1—C5 | 1.340 (3) | O4—Cd1ii | 2.3042 (14) |
C15—C16 | 1.384 (3) | O5—H1W | 0.8068 |
C15—C17 | 1.519 (3) | O5—H2W | 1.0603 |
O1—C11 | 1.226 (3) | ||
O2—Cd1—N3i | 95.16 (7) | N1—C5—C4 | 121.0 (2) |
O2—Cd1—O4ii | 82.78 (6) | N1—C5—C6 | 116.69 (19) |
N3i—Cd1—O4ii | 111.93 (6) | C4—C5—C6 | 122.3 (2) |
O2—Cd1—N1 | 88.76 (7) | C13—C12—C16 | 117.74 (19) |
N3i—Cd1—N1 | 152.10 (6) | C13—C12—C11 | 120.72 (19) |
O4ii—Cd1—N1 | 95.96 (6) | C16—C12—C11 | 121.54 (19) |
O2—Cd1—N2 | 158.22 (7) | C3—C2—C1 | 118.0 (3) |
N3i—Cd1—N2 | 106.15 (7) | C3—C2—H2A | 121.0 |
O4ii—Cd1—N2 | 93.16 (6) | C1—C2—H2A | 121.0 |
N1—Cd1—N2 | 70.31 (7) | C15—C16—C12 | 119.22 (19) |
O2—Cd1—O3i | 99.18 (6) | C15—C16—H16A | 120.4 |
N3i—Cd1—O3i | 69.74 (6) | C12—C16—H16A | 120.4 |
O4ii—Cd1—O3i | 177.36 (6) | C12—C13—C14 | 120.0 (2) |
N1—Cd1—O3i | 82.36 (6) | C12—C13—H13A | 120.0 |
N2—Cd1—O3i | 84.37 (6) | C14—C13—H13A | 120.0 |
N3—C14—C13 | 122.4 (2) | N2—C6—C7 | 120.5 (2) |
N3—C14—H14A | 118.8 | N2—C6—C5 | 116.8 (2) |
C13—C14—H14A | 118.8 | C7—C6—C5 | 122.7 (2) |
C5—C4—C3 | 119.2 (3) | O1—C11—O2 | 126.2 (2) |
C5—C4—H4A | 120.4 | O1—C11—C12 | 118.7 (2) |
C3—C4—H4A | 120.4 | O2—C11—C12 | 115.1 (2) |
N2—C10—C9 | 123.1 (3) | N1—C1—C2 | 123.1 (3) |
N2—C10—H10A | 118.4 | N1—C1—H1A | 118.5 |
C9—C10—H10A | 118.4 | C2—C1—H1A | 118.5 |
C11—O2—Cd1 | 117.70 (14) | C8—C7—C6 | 119.9 (3) |
C14—N3—C15 | 118.34 (18) | C8—C7—H7A | 120.1 |
C14—N3—Cd1iii | 122.74 (14) | C6—C7—H7A | 120.1 |
C15—N3—Cd1iii | 118.76 (13) | C2—C3—C4 | 119.7 (3) |
C10—N2—C6 | 118.6 (2) | C2—C3—H3A | 120.2 |
C10—N2—Cd1 | 123.63 (17) | C4—C3—H3A | 120.2 |
C6—N2—Cd1 | 117.67 (16) | C9—C8—C7 | 119.1 (3) |
C1—N1—C5 | 119.0 (2) | C9—C8—H8A | 120.5 |
C1—N1—Cd1 | 122.66 (17) | C7—C8—H8A | 120.5 |
C5—N1—Cd1 | 118.26 (15) | C17—O3—Cd1iii | 117.30 (12) |
N3—C15—C16 | 122.14 (18) | O3—C17—O4 | 124.93 (19) |
N3—C15—C17 | 116.02 (18) | O3—C17—C15 | 118.07 (18) |
C16—C15—C17 | 121.75 (18) | O4—C17—C15 | 117.0 (2) |
C8—C9—C10 | 118.9 (3) | C17—O4—Cd1ii | 112.35 (14) |
C8—C9—H9A | 120.6 | H1W—O5—H2W | 115.0 |
C10—C9—H9A | 120.6 | ||
N3i—Cd1—O2—C11 | 73.72 (17) | C3—C4—C5—C6 | −179.9 (2) |
O4ii—Cd1—O2—C11 | −37.78 (17) | N3—C15—C16—C12 | 2.6 (3) |
N1—Cd1—O2—C11 | −133.95 (17) | C17—C15—C16—C12 | −173.8 (2) |
N2—Cd1—O2—C11 | −118.2 (2) | C13—C12—C16—C15 | 1.3 (3) |
O3i—Cd1—O2—C11 | 144.00 (17) | C11—C12—C16—C15 | −179.5 (2) |
C13—C14—N3—C15 | 1.2 (3) | C16—C12—C13—C14 | −3.8 (3) |
C13—C14—N3—Cd1iii | 176.65 (18) | C11—C12—C13—C14 | 177.0 (2) |
C9—C10—N2—C6 | −0.6 (4) | N3—C14—C13—C12 | 2.7 (4) |
C9—C10—N2—Cd1 | 176.1 (2) | C10—N2—C6—C7 | 0.8 (3) |
O2—Cd1—N2—C10 | 162.49 (18) | Cd1—N2—C6—C7 | −176.09 (18) |
N3i—Cd1—N2—C10 | −29.8 (2) | C10—N2—C6—C5 | −179.7 (2) |
O4ii—Cd1—N2—C10 | 84.1 (2) | Cd1—N2—C6—C5 | 3.5 (3) |
N1—Cd1—N2—C10 | 179.3 (2) | N1—C5—C6—N2 | 0.4 (3) |
O3i—Cd1—N2—C10 | −96.8 (2) | C4—C5—C6—N2 | 179.4 (2) |
O2—Cd1—N2—C6 | −20.8 (3) | N1—C5—C6—C7 | 180.0 (2) |
N3i—Cd1—N2—C6 | 146.84 (16) | C4—C5—C6—C7 | −1.0 (4) |
O4ii—Cd1—N2—C6 | −99.25 (16) | Cd1—O2—C11—O1 | −45.6 (3) |
N1—Cd1—N2—C6 | −4.04 (15) | Cd1—O2—C11—C12 | 135.58 (16) |
O3i—Cd1—N2—C6 | 79.84 (16) | C13—C12—C11—O1 | −168.4 (2) |
O2—Cd1—N1—C1 | −5.54 (19) | C16—C12—C11—O1 | 12.5 (3) |
N3i—Cd1—N1—C1 | 93.2 (2) | C13—C12—C11—O2 | 10.5 (3) |
O4ii—Cd1—N1—C1 | −88.15 (19) | C16—C12—C11—O2 | −168.6 (2) |
N2—Cd1—N1—C1 | −179.4 (2) | C5—N1—C1—C2 | 0.6 (4) |
O3i—Cd1—N1—C1 | 93.90 (19) | Cd1—N1—C1—C2 | −175.6 (2) |
O2—Cd1—N1—C5 | 178.17 (15) | C3—C2—C1—N1 | −1.1 (4) |
N3i—Cd1—N1—C5 | −83.1 (2) | N2—C6—C7—C8 | −0.3 (4) |
O4ii—Cd1—N1—C5 | 95.56 (15) | C5—C6—C7—C8 | −179.8 (2) |
N2—Cd1—N1—C5 | 4.33 (15) | C1—C2—C3—C4 | 0.4 (5) |
O3i—Cd1—N1—C5 | −82.39 (15) | C5—C4—C3—C2 | 0.6 (4) |
C14—N3—C15—C16 | −3.9 (3) | C10—C9—C8—C7 | 0.6 (5) |
Cd1iii—N3—C15—C16 | −179.49 (16) | C6—C7—C8—C9 | −0.4 (5) |
C14—N3—C15—C17 | 172.7 (2) | Cd1iii—O3—C17—O4 | 179.41 (17) |
Cd1iii—N3—C15—C17 | −2.9 (2) | Cd1iii—O3—C17—C15 | 1.8 (3) |
N2—C10—C9—C8 | −0.1 (5) | N3—C15—C17—O3 | 0.6 (3) |
C1—N1—C5—C4 | 0.4 (3) | C16—C15—C17—O3 | 177.2 (2) |
Cd1—N1—C5—C4 | 176.85 (18) | N3—C15—C17—O4 | −177.16 (19) |
C1—N1—C5—C6 | 179.4 (2) | C16—C15—C17—O4 | −0.5 (3) |
Cd1—N1—C5—C6 | −4.2 (2) | O3—C17—O4—Cd1ii | −23.7 (3) |
C3—C4—C5—N1 | −1.0 (4) | C15—C17—O4—Cd1ii | 153.94 (14) |
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) −x, −y, −z+1; (iii) −x, y−1/2, −z+3/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H1W···O1 | 0.81 | 2.06 | 2.783 (4) | 149 |
O5—H2W···O2iv | 1.06 | 2.38 | 3.308 (4) | 145 |
O5—H2W···O1iv | 1.06 | 2.57 | 3.333 (4) | 129 |
Symmetry code: (iv) x, −y+1/2, z−1/2. |
Experimental details
Crystal data | |
Chemical formula | [Cd(C7H3NO4)(C10H8N2)]·H2O |
Mr | 451.70 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 292 |
a, b, c (Å) | 12.0969 (6), 14.4457 (7), 10.1629 (5) |
β (°) | 111.045 (1) |
V (Å3) | 1657.49 (14) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.35 |
Crystal size (mm) | 0.43 × 0.33 × 0.23 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector |
Absorption correction | Multi-scan (SADABS; Bruker, 2001) |
Tmin, Tmax | 0.591, 0.731 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 13935, 3249, 2842 |
Rint | 0.060 |
(sin θ/λ)max (Å−1) | 0.617 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.061, 1.04 |
No. of reflections | 3249 |
No. of parameters | 237 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.43, −0.72 |
Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2001).
Cd1—O2 | 2.2742 (16) | Cd1—N1 | 2.3446 (18) |
Cd1—N3i | 2.3030 (17) | Cd1—N2 | 2.346 (2) |
Cd1—O4ii | 2.3042 (14) | Cd1—O3i | 2.4125 (15) |
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) −x, −y, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H1W···O1 | 0.807 | 2.063 | 2.783 (4) | 148.48 |
O5—H2W···O2iii | 1.060 | 2.384 | 3.308 (4) | 144.84 |
O5—H2W···O1iii | 1.060 | 2.568 | 3.333 (4) | 128.48 |
Symmetry code: (iii) x, −y+1/2, z−1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register
In the title compound, (I), each CdII atom is six-coordinated in an octahedral geometry (Table 1) by two N atom from the 2,2'-bipyridine (bpy) ligand, and one N atom and three O atoms from three pyridine-2,4-dicarboxylate (pydc2-) dianions (one N,O-bidentate, two O-monodentate) (Fig. 1). The bridging pydc2- species result in a layered, polymeric network propagating in (100). Aromatic π–π interactions between the bpy molecules, with a shortest atom-to-atom distance of 3.721 (4) Å, and probable O—H···O hydrogen bonds (Fig. 2 and Table 2) complete the structure.
For related structures, see: Gu et al. (2004); Wang et al. (2004); Zhang & Chen (2003).