Bis[[aqua-(1H-imidazo[4,5-f][1,10]phenanthroline-κN,N)cadmium]bis-(μ-pyridine-2,3-dicarboxyl-ato)-κN,O:O;κO:N,O].

In the title compound, [Cd(2)(C(7)H(3)NO(4))(2)(C(13)H(8)N(4))(2)(H(2)O)(2)], the Cd(II) ion is six-coordinated by two N atoms from a 1H-imidazo[4,5-f][1,10]phenanthroline (IP) ligand, one N atom and one O atom from a pyridine-2,3-dicarboxyl-ate (pdc) ligand, one O atom from another pdc ligand and one water mol-ecule in a distorted octa-hedral geometry. Two Cd(II) ions are bridged by a pair of pdc ligands, forming a centrosymmetric dinuclear structure. Neighboring dinuclear units are linked by the coordinated water mol-ecules through O-H⋯N and O-H⋯O hydrogen bonds, forming a layer parallel to (011). The layers are further linked into a three-dimensional network through N-H⋯O hydrogen bonds. π-π inter-actions between the IP ligands further stabilize the supra-molecular structure [centroid-centroid distances = 3.579 (3), 3.686 (3), 3.710 (3), 3.766 (3) and 3.841 (3) Å].

Related literature

For general background to metal–organic coordination polymers, see: Wang, Chen, Gao et al. (2010 ▶); Wang et al. (2011 ▶). For related structures, see: Liu et al. (2009 ▶, 2011 ▶); Wang, Chen, Wang et al. (2010 ▶).

Experimental

Crystal data

[Cd2(C7H3NO4)2(C13H8N4)2(H2O)2]

M = 1031.51

Triclinic,

a = 7.474 (4) Å

b = 10.214 (5) Å

c = 12.641 (7) Å

α = 80.333 (6)°

β = 72.974 (5)°

γ = 80.170 (5)°

V = 902.0 (8) Å3

Z = 1

Mo Kα radiation

μ = 1.26 mm−1

T = 293 K

0.20 × 0.20 × 0.15 mm

Data collection

Rigaku Mercury CCD diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2002 ▶) T min = 0.710, T max = 1.000

5733 measured reflections

3028 independent reflections

2814 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.084

S = 1.06

3028 reflections

280 parameters

H-atom parameters constrained

Δρmax = 0.51 e Å−3

Δρmin = −0.47 e Å−3

Data collection: CrystalClear (Rigaku, 2002 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S160053681200579X/hy2513sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681200579X/hy2513Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cd2(C7H3NO4)2(C13H8N4)2(H2O)2]	Z = 1
Mr = 1031.51	F(000) = 512
Triclinic, P1	Dx = 1.899 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.474 (4) Å	Cell parameters from 2480 reflections
b = 10.214 (5) Å	θ = 3.2–27.5°
c = 12.641 (7) Å	µ = 1.26 mm−1
α = 80.333 (6)°	T = 293 K
β = 72.974 (5)°	Prism, colorless
γ = 80.170 (5)°	0.20 × 0.20 × 0.15 mm
V = 902.0 (8) Å3

Rigaku Mercury CCD diffractometer	3028 independent reflections
Radiation source: fine-focus sealed tube	2814 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
Detector resolution: 14.6306 pixels mm-1	θmax = 25.0°, θmin = 2.0°
ω scans	h = −8→8
Absorption correction: multi-scan (CrystalClear; Rigaku, 2002)	k = −12→12
Tmin = 0.710, Tmax = 1.000	l = −15→13
5733 measured reflections

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084	H-atom parameters constrained
S = 1.06	w = 1/[σ2(Fo2) + (0.0501P)2 + 0.6574P] where P = (Fo2 + 2Fc2)/3
3028 reflections	(Δ/σ)max < 0.001
280 parameters	Δρmax = 0.51 e Å−3
0 restraints	Δρmin = −0.47 e Å−3

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	0.26858 (4)	0.16248 (2)	0.30239 (2)	0.02641 (12)
N1	0.2719 (4)	0.3800 (3)	0.2016 (2)	0.0242 (6)
N2	0.2600 (4)	0.1574 (3)	0.1127 (3)	0.0294 (7)
N3	0.2066 (5)	0.4622 (3)	−0.2285 (3)	0.0344 (8)
H3A	0.1959	0.4151	−0.2761	0.041*
N4	0.2306 (5)	0.6433 (3)	−0.1566 (3)	0.0322 (7)
N5	0.2571 (4)	−0.0638 (3)	0.3757 (3)	0.0268 (7)
O1	−0.0331 (3)	0.1178 (2)	0.3352 (2)	0.0305 (6)
O2	−0.1954 (4)	−0.0475 (3)	0.3424 (3)	0.0467 (8)
O3	−0.2560 (4)	−0.2618 (3)	0.5495 (2)	0.0339 (6)
O4	−0.1475 (4)	−0.3605 (3)	0.3967 (2)	0.0416 (7)
O5	0.5869 (4)	0.1286 (3)	0.2421 (2)	0.0368 (7)
H5B	0.6524	0.0746	0.2781	0.044*
H5C	0.6230	0.2047	0.2285	0.044*
C1	0.2593 (5)	0.3962 (3)	0.0950 (3)	0.0213 (7)
C2	0.2494 (5)	0.2759 (4)	0.0488 (3)	0.0246 (8)
C3	0.2495 (7)	0.0489 (4)	0.0717 (4)	0.0420 (10)
H3B	0.2560	−0.0331	0.1162	0.050*
C4	0.2294 (7)	0.0509 (5)	−0.0348 (4)	0.0483 (12)
H4A	0.2227	−0.0281	−0.0600	0.058*
C5	0.2197 (6)	0.1693 (4)	−0.1011 (3)	0.0379 (10)
H5A	0.2065	0.1721	−0.1723	0.045*
C6	0.2298 (5)	0.2876 (4)	−0.0618 (3)	0.0255 (8)
C7	0.2241 (5)	0.4174 (4)	−0.1214 (3)	0.0266 (8)
C8	0.2397 (5)	0.5300 (4)	−0.0796 (3)	0.0251 (8)
C9	0.2572 (5)	0.5218 (4)	0.0316 (3)	0.0241 (8)
C10	0.2717 (5)	0.6327 (4)	0.0795 (3)	0.0291 (8)
H10A	0.2711	0.7176	0.0389	0.035*
C11	0.2865 (6)	0.6147 (4)	0.1857 (3)	0.0338 (9)
H11A	0.2974	0.6867	0.2186	0.041*
C12	0.2849 (5)	0.4865 (4)	0.2443 (3)	0.0304 (8)
H12A	0.2935	0.4752	0.3173	0.036*
C13	0.2101 (6)	0.5969 (4)	−0.2415 (4)	0.0382 (10)
H13A	0.1987	0.6517	−0.3064	0.046*
C14	0.0898 (5)	−0.1061 (3)	0.3911 (3)	0.0223 (7)
C15	0.0544 (5)	−0.2352 (3)	0.4378 (3)	0.0231 (7)
C16	0.2012 (5)	−0.3232 (4)	0.4680 (3)	0.0270 (8)
H16A	0.1830	−0.4108	0.4990	0.032*
C17	0.3719 (5)	−0.2801 (4)	0.4519 (3)	0.0346 (9)
H17A	0.4706	−0.3379	0.4717	0.042*
C18	0.3952 (5)	−0.1499 (4)	0.4060 (3)	0.0342 (9)
H18A	0.5111	−0.1207	0.3957	0.041*
C19	−0.0594 (5)	−0.0030 (4)	0.3535 (3)	0.0248 (8)
C20	−0.1331 (5)	−0.2867 (3)	0.4612 (3)	0.0251 (8)

	U11	U22	U33	U12	U13	U23
Cd1	0.03043 (17)	0.02316 (17)	0.02730 (19)	−0.00802 (11)	−0.01124 (12)	0.00299 (12)
N1	0.0313 (16)	0.0207 (15)	0.0204 (16)	−0.0054 (13)	−0.0088 (13)	0.0032 (13)
N2	0.0404 (18)	0.0206 (15)	0.0279 (18)	−0.0083 (14)	−0.0117 (14)	0.0034 (14)
N3	0.0405 (19)	0.041 (2)	0.0244 (17)	−0.0069 (15)	−0.0158 (15)	0.0023 (15)
N4	0.0382 (18)	0.0333 (18)	0.0243 (18)	−0.0107 (15)	−0.0082 (14)	0.0041 (15)
N5	0.0254 (15)	0.0240 (16)	0.0310 (18)	−0.0077 (13)	−0.0098 (13)	0.0053 (14)
O1	0.0305 (14)	0.0234 (14)	0.0375 (16)	−0.0064 (11)	−0.0130 (12)	0.0063 (12)
O2	0.0381 (16)	0.0333 (16)	0.076 (2)	−0.0140 (13)	−0.0342 (16)	0.0161 (16)
O3	0.0323 (14)	0.0474 (17)	0.0247 (15)	−0.0164 (12)	−0.0064 (12)	−0.0027 (13)
O4	0.0490 (17)	0.0441 (17)	0.0419 (18)	−0.0124 (14)	−0.0175 (14)	−0.0179 (15)
O5	0.0304 (14)	0.0301 (14)	0.0506 (18)	−0.0043 (12)	−0.0175 (13)	0.0048 (13)
C1	0.0225 (17)	0.0208 (17)	0.0184 (18)	−0.0057 (14)	−0.0036 (13)	0.0032 (14)
C2	0.0218 (17)	0.0294 (19)	0.0225 (19)	−0.0063 (15)	−0.0048 (14)	−0.0023 (16)
C3	0.066 (3)	0.023 (2)	0.039 (3)	−0.010 (2)	−0.015 (2)	−0.0001 (19)
C4	0.078 (3)	0.035 (2)	0.039 (3)	−0.015 (2)	−0.018 (2)	−0.012 (2)
C5	0.048 (2)	0.042 (2)	0.028 (2)	−0.011 (2)	−0.0103 (18)	−0.0083 (19)
C6	0.0297 (19)	0.031 (2)	0.0188 (19)	−0.0092 (16)	−0.0079 (15)	−0.0032 (16)
C7	0.0263 (18)	0.037 (2)	0.0177 (19)	−0.0069 (16)	−0.0080 (15)	−0.0006 (17)
C8	0.0274 (18)	0.0268 (19)	0.0191 (19)	−0.0081 (15)	−0.0055 (14)	0.0061 (16)
C9	0.0230 (17)	0.0259 (18)	0.024 (2)	−0.0058 (14)	−0.0084 (15)	0.0010 (16)
C10	0.037 (2)	0.0213 (18)	0.028 (2)	−0.0056 (16)	−0.0095 (17)	0.0016 (16)
C11	0.048 (2)	0.027 (2)	0.028 (2)	−0.0107 (18)	−0.0090 (18)	−0.0086 (18)
C12	0.043 (2)	0.0273 (19)	0.024 (2)	−0.0056 (17)	−0.0148 (17)	−0.0013 (16)
C13	0.042 (2)	0.041 (2)	0.030 (2)	−0.0084 (19)	−0.0175 (19)	0.0169 (19)
C14	0.0243 (17)	0.0233 (17)	0.0188 (18)	−0.0049 (14)	−0.0054 (14)	0.0001 (15)
C15	0.0287 (18)	0.0220 (17)	0.0210 (19)	−0.0059 (14)	−0.0090 (15)	−0.0028 (15)
C16	0.034 (2)	0.0204 (18)	0.027 (2)	−0.0039 (15)	−0.0114 (16)	0.0024 (16)
C17	0.028 (2)	0.032 (2)	0.042 (2)	0.0004 (17)	−0.0141 (17)	0.0034 (19)
C18	0.0234 (19)	0.037 (2)	0.042 (2)	−0.0077 (16)	−0.0137 (17)	0.0089 (19)
C19	0.0256 (18)	0.0250 (19)	0.0243 (19)	−0.0073 (15)	−0.0087 (15)	0.0029 (16)
C20	0.0299 (19)	0.0200 (17)	0.028 (2)	−0.0065 (15)	−0.0141 (16)	0.0035 (16)

Cd1—O3i	2.246 (3)	C3—C4	1.394 (6)
Cd1—O5	2.260 (3)	C3—H3B	0.9300
Cd1—O1	2.281 (3)	C4—C5	1.355 (6)
Cd1—N5	2.347 (3)	C4—H4A	0.9300
Cd1—N1	2.369 (3)	C5—C6	1.402 (5)
Cd1—N2	2.427 (3)	C5—H5A	0.9300
N1—C12	1.322 (5)	C6—C7	1.411 (5)
N1—C1	1.359 (4)	C7—C8	1.378 (5)
N2—C3	1.323 (5)	C8—C9	1.437 (5)
N2—C2	1.342 (5)	C9—C10	1.404 (5)
N3—C13	1.361 (5)	C10—C11	1.358 (5)
N3—C7	1.391 (5)	C10—H10A	0.9300
N3—H3A	0.8600	C11—C12	1.392 (6)
N4—C13	1.300 (5)	C11—H11A	0.9300
N4—C8	1.387 (5)	C12—H12A	0.9300
N5—C18	1.340 (5)	C13—H13A	0.9300
N5—C14	1.342 (4)	C14—C15	1.387 (5)
O1—C19	1.255 (4)	C14—C19	1.523 (5)
O2—C19	1.234 (4)	C15—C16	1.397 (5)
O3—C20	1.253 (5)	C15—C20	1.512 (5)
O4—C20	1.237 (4)	C16—C17	1.368 (5)
O5—H5B	0.8400	C16—H16A	0.9300
O5—H5C	0.8400	C17—C18	1.377 (6)
C1—C9	1.394 (5)	C17—H17A	0.9300
C1—C2	1.466 (5)	C18—H18A	0.9300
C2—C6	1.432 (5)
O3i—Cd1—O5	95.63 (10)	C6—C5—H5A	120.1
O3i—Cd1—O1	103.29 (9)	C5—C6—C7	126.2 (3)
O5—Cd1—O1	157.08 (10)	C5—C6—C2	117.1 (4)
O3i—Cd1—N5	103.40 (11)	C7—C6—C2	116.7 (3)
O5—Cd1—N5	91.49 (10)	C8—C7—N3	105.3 (3)
O1—Cd1—N5	71.77 (9)	C8—C7—C6	123.7 (3)
O3i—Cd1—N1	86.07 (11)	N3—C7—C6	130.9 (3)
O5—Cd1—N1	89.37 (10)	C7—C8—N4	111.1 (3)
O1—Cd1—N1	104.56 (10)	C7—C8—C9	120.9 (3)
N5—Cd1—N1	170.36 (10)	N4—C8—C9	127.9 (3)
O3i—Cd1—N2	154.99 (11)	C1—C9—C10	118.6 (3)
O5—Cd1—N2	88.28 (11)	C1—C9—C8	117.7 (3)
O1—Cd1—N2	80.06 (10)	C10—C9—C8	123.7 (3)
N5—Cd1—N2	101.17 (10)	C11—C10—C9	119.3 (4)
N1—Cd1—N2	69.25 (10)	C11—C10—H10A	120.4
C12—N1—C1	118.5 (3)	C9—C10—H10A	120.4
C12—N1—Cd1	123.0 (2)	C10—C11—C12	118.9 (3)
C1—N1—Cd1	118.4 (2)	C10—C11—H11A	120.6
C3—N2—C2	118.3 (3)	C12—C11—H11A	120.6
C3—N2—Cd1	124.9 (3)	N1—C12—C11	123.3 (3)
C2—N2—Cd1	116.6 (2)	N1—C12—H12A	118.3
C13—N3—C7	105.0 (3)	C11—C12—H12A	118.3
C13—N3—H3A	127.5	N4—C13—N3	115.2 (4)
C7—N3—H3A	127.5	N4—C13—H13A	122.4
C13—N4—C8	103.3 (3)	N3—C13—H13A	122.4
C18—N5—C14	118.7 (3)	N5—C14—C15	122.5 (3)
C18—N5—Cd1	126.9 (2)	N5—C14—C19	115.6 (3)
C14—N5—Cd1	114.3 (2)	C15—C14—C19	121.9 (3)
C19—O1—Cd1	117.3 (2)	C14—C15—C16	117.7 (3)
C20—O3—Cd1i	135.5 (2)	C14—C15—C20	124.8 (3)
Cd1—O5—H5B	122.1	C16—C15—C20	117.5 (3)
Cd1—O5—H5C	106.4	C17—C16—C15	119.8 (3)
H5B—O5—H5C	110.6	C17—C16—H16A	120.1
N1—C1—C9	121.4 (3)	C15—C16—H16A	120.1
N1—C1—C2	117.3 (3)	C16—C17—C18	119.0 (4)
C9—C1—C2	121.2 (3)	C16—C17—H17A	120.5
N2—C2—C6	122.1 (3)	C18—C17—H17A	120.5
N2—C2—C1	118.2 (3)	N5—C18—C17	122.4 (3)
C6—C2—C1	119.7 (3)	N5—C18—H18A	118.8
N2—C3—C4	123.5 (4)	C17—C18—H18A	118.8
N2—C3—H3B	118.2	O2—C19—O1	125.9 (3)
C4—C3—H3B	118.2	O2—C19—C14	116.0 (3)
C5—C4—C3	119.2 (4)	O1—C19—C14	118.0 (3)
C5—C4—H4A	120.4	O4—C20—O3	124.7 (3)
C3—C4—H4A	120.4	O4—C20—C15	117.2 (3)
C4—C5—C6	119.8 (4)	O3—C20—C15	117.7 (3)
C4—C5—H5A	120.1

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O4ii	0.86	1.86	2.691 (5)	164
O5—H5B···O2iii	0.84	1.80	2.633 (5)	174
O5—H5C···N4iv	0.84	1.99	2.799 (5)	161

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯O4i	0.86	1.86	2.691 (5)	164
O5—H5B⋯O2ii	0.84	1.80	2.633 (5)	174
O5—H5C⋯N4iii	0.84	1.99	2.799 (5)	161

Symmetry codes: (i) ; (ii) ; (iii) .