A new one-dimensional Cd^II coordination polymer incorporating 2,2′-(1,2-phenyl­ene)bis­(1H-imidazole-4,5-di­carboxyl­ate)

Imidazole-4,5-di­carb­oxy­lic acid (H₃IDC) and its derivatives are widely used in the preparation of new coordination polymers owing to their versatile bridging coordination modes and potential hydrogen-bonding donors and acceptors. A new one-dimensional coordination polymer, namely catena-poly[[di­aqua­cadmium(II)]-μ₃-2,2′-(1,2-phenyl­ene)bis­(1H-imidazole-4,5-di­carboxyl­ato)], [Cd(C₁₆H₆N₄O₈)_0.5(H₂O)₂]_n or [Cd(H₂Phbidc)_1/2(H₂O)₂]_n, has been synthesized by the reaction of Cd(OAc)₂·2H₂O (OAc is acetate) with 2,2′-(1,2-phenyl­ene)bis­(1H-imidazole-4,5-di­carb­oxy­lic acid) (H₆Phbidc) under solvothermal conditions. In the polymer, one type of Cd ion (Cd1) is six-coordinated by two N atoms and two O atoms from one H₂Phbidc⁴⁻ ligand and by two O atoms from two water mol­ecules, forming a significantly distorted octa­hedral CdN₂O₄ coordination geometry. In contrast, the other type of Cd ion (Cd2) is six-coordinated by two N atoms and two O atoms from two symmetry-related H₂Phbidc⁴⁻ ligands and by two O atoms from two symmetry-related water mol­ecules, leading to a more regular octa­hedral coordination geometry. The Cd1 and Cd2 ions are linked by H₂Phbidc⁴⁻ ligands into a one-dimensional chain which runs parallel to the b axis. In the crystal, the one-dimensional chains are connected through hydrogen bonds, generating a two-dimensional layered structure parallel to the ab plane. Adjacent layers are further linked by hydrogen bonds, forming a three-dimensional structure in the solid state.

Computing details

Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

catena-Poly[[diaquacadmium(II)]-µ₃-2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylato)]

Crystal data

[Cd(C16H6N4O8)0.5(H2O)2]	F(000) = 660
Mr = 339.56	Dx = 2.290 Mg m^−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
a = 6.9340 (9) Å	Cell parameters from 9862 reflections
b = 15.213 (2) Å	θ = 2.6–27.5°
c = 9.6882 (13) Å	µ = 2.24 mm^−1
β = 105.496 (5)°	T = 293 K
V = 984.8 (2) Å^3	Block, yellow
Z = 4	0.21 × 0.15 × 0.12 mm

Data collection

Bruker D8 VENTURE PHOTON diffractometer	2160 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.031
φ and ω scans	θmax = 27.6°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −9→8
Tmin = 0.651, Tmax = 0.775	k = −19→19
27661 measured reflections	l = −12→12
2353 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: mixed
wR(F^2) = 0.080	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0364P)^2 + 3.2877P] where P = (Fo^2 + 2Fc^2)/3
2353 reflections	(Δ/σ)max < 0.001
162 parameters	Δρmax = 1.03 e Å^−3
0 restraints	Δρmin = −1.24 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.37197 (5)	0.7500	−0.08906 (3)	0.02263 (11)
Cd2	0.5000	0.5000	0.5000	0.02663 (12)
N1	0.4402 (4)	0.65670 (17)	0.0982 (3)	0.0181 (5)
N2	0.4805 (4)	0.57927 (17)	0.2995 (3)	0.0180 (5)
O1	0.8176 (4)	0.5351 (2)	−0.0131 (3)	0.0343 (6)
H1	0.8313	0.5035	0.0574	0.051*
O2	0.6317 (4)	0.64646 (18)	−0.1136 (3)	0.0307 (6)
O3	0.7237 (4)	0.43312 (18)	0.3935 (3)	0.0317 (6)
O4	0.8500 (4)	0.4415 (2)	0.2064 (3)	0.0379 (7)
O5	0.0290 (8)	0.7500	−0.1134 (7)	0.0713 (17)
H5	−0.0498	0.7090	−0.1201	0.107*
O6	0.3062 (9)	0.7500	−0.3253 (4)	0.0489 (13)
H6	0.2441	0.7053	−0.3573	0.073*
O7	0.2567 (4)	0.4003 (2)	0.3658 (3)	0.0394 (7)
H7B	0.1478	0.4084	0.3819	0.059*
H7C	0.2482	0.3839	0.2838	0.059*
C1	0.6801 (5)	0.5923 (2)	−0.0156 (4)	0.0232 (7)
C2	0.5808 (5)	0.5934 (2)	0.1007 (3)	0.0184 (6)
C3	0.6055 (5)	0.5450 (2)	0.2250 (3)	0.0189 (6)
C4	0.7355 (5)	0.4681 (2)	0.2787 (4)	0.0254 (7)
C5	0.3856 (5)	0.64766 (19)	0.2193 (3)	0.0162 (6)
C6	0.2365 (5)	0.7034 (2)	0.2624 (3)	0.0170 (6)
C7	0.0912 (5)	0.6592 (2)	0.3122 (4)	0.0231 (6)
H7A	0.0892	0.5981	0.3116	0.028*
C8	−0.0498 (5)	0.7046 (3)	0.3626 (4)	0.0280 (7)
H8A	−0.1441	0.6740	0.3963	0.034*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0330 (2)	0.02005 (18)	0.01435 (17)	0.000	0.00555 (13)	0.000
Cd2	0.0375 (2)	0.0259 (2)	0.02001 (18)	0.00438 (14)	0.01376 (15)	0.00382 (13)
N1	0.0252 (13)	0.0141 (12)	0.0162 (12)	0.0025 (10)	0.0075 (10)	0.0014 (10)
N2	0.0234 (13)	0.0152 (12)	0.0157 (12)	−0.0002 (10)	0.0058 (10)	0.0019 (10)
O1	0.0343 (14)	0.0419 (16)	0.0325 (14)	0.0170 (12)	0.0187 (12)	0.0084 (12)
O2	0.0425 (15)	0.0306 (13)	0.0244 (12)	0.0096 (11)	0.0184 (11)	0.0064 (11)
O3	0.0443 (15)	0.0280 (13)	0.0245 (13)	0.0154 (12)	0.0120 (11)	0.0080 (10)
O4	0.0441 (16)	0.0418 (16)	0.0329 (14)	0.0249 (13)	0.0194 (12)	0.0118 (13)
O5	0.038 (3)	0.068 (4)	0.101 (5)	0.000	0.007 (3)	0.000
O6	0.092 (4)	0.027 (2)	0.0192 (19)	0.000	−0.001 (2)	0.000
O7	0.0411 (16)	0.0471 (17)	0.0324 (15)	−0.0029 (13)	0.0141 (12)	−0.0057 (13)
C1	0.0252 (16)	0.0239 (16)	0.0226 (16)	0.0010 (13)	0.0102 (13)	−0.0016 (13)
C2	0.0216 (14)	0.0174 (14)	0.0174 (14)	0.0034 (11)	0.0071 (11)	−0.0002 (11)
C3	0.0223 (15)	0.0158 (14)	0.0186 (14)	0.0024 (12)	0.0052 (11)	0.0003 (11)
C4	0.0279 (17)	0.0232 (16)	0.0234 (16)	0.0062 (14)	0.0040 (13)	0.0024 (13)
C5	0.0213 (14)	0.0122 (13)	0.0153 (13)	0.0003 (11)	0.0053 (11)	0.0007 (11)
C6	0.0195 (14)	0.0175 (15)	0.0140 (13)	0.0003 (11)	0.0046 (11)	−0.0005 (11)
C7	0.0258 (16)	0.0194 (15)	0.0248 (16)	−0.0050 (13)	0.0079 (13)	0.0021 (13)
C8	0.0218 (16)	0.036 (2)	0.0284 (17)	−0.0062 (14)	0.0100 (13)	0.0019 (15)

Geometric parameters (Å, º)

Cd1—O6	2.211 (4)	O2—C1	1.234 (4)
Cd1—N1	2.252 (3)	O3—C4	1.255 (4)
Cd1—N1^i	2.252 (3)	O4—C4	1.258 (4)
Cd1—O5	2.327 (5)	O5—H5	0.8200
Cd1—O2^i	2.452 (3)	O6—H6	0.8200
Cd1—O2	2.452 (3)	O7—H7B	0.8199
Cd2—N2^ii	2.260 (3)	O7—H7C	0.8201
Cd2—N2	2.260 (3)	C1—C2	1.470 (4)
Cd2—O3^ii	2.315 (3)	C2—C3	1.382 (4)
Cd2—O3	2.315 (3)	C3—C4	1.483 (4)
Cd2—O7	2.380 (3)	C5—C6	1.481 (4)
Cd2—O7^ii	2.380 (3)	C6—C7	1.400 (4)
N1—C5	1.334 (4)	C6—C6^i	1.417 (6)
N1—C2	1.366 (4)	C7—C8	1.388 (5)
N2—C5	1.359 (4)	C7—H7A	0.9300
N2—C3	1.370 (4)	C8—C8^i	1.380 (8)
O1—C1	1.286 (4)	C8—H8A	0.9300
O1—H1	0.8200
O6—Cd1—N1	140.78 (7)	C5—N2—Cd2	144.0 (2)
O6—Cd1—N1^i	140.78 (7)	C3—N2—Cd2	110.40 (19)
N1—Cd1—N1^i	78.16 (13)	C1—O1—H1	109.5
O6—Cd1—O5	88.4 (2)	C1—O2—Cd1	114.2 (2)
N1—Cd1—O5	94.06 (15)	C4—O3—Cd2	114.7 (2)
N1^i—Cd1—O5	94.06 (15)	Cd1—O5—H5	130.5
O6—Cd1—O2^i	81.56 (14)	Cd1—O6—H6	109.5
N1—Cd1—O2^i	118.78 (10)	Cd2—O7—H7B	110.7
N1^i—Cd1—O2^i	70.82 (9)	Cd2—O7—H7C	125.5
O5—Cd1—O2^i	138.40 (8)	H7B—O7—H7C	113.4
O6—Cd1—O2	81.56 (14)	O2—C1—O1	121.0 (3)
N1—Cd1—O2	70.82 (9)	O2—C1—C2	119.7 (3)
N1^i—Cd1—O2	118.78 (10)	O1—C1—C2	119.3 (3)
O5—Cd1—O2	138.40 (8)	N1—C2—C3	108.3 (3)
O2^i—Cd1—O2	79.96 (13)	N1—C2—C1	118.2 (3)
N2^ii—Cd2—N2	180.0	C3—C2—C1	133.4 (3)
N2^ii—Cd2—O3^ii	75.21 (9)	N2—C3—C2	107.9 (3)
N2—Cd2—O3^ii	104.79 (9)	N2—C3—C4	121.7 (3)
N2^ii—Cd2—O3	104.79 (9)	C2—C3—C4	130.4 (3)
N2—Cd2—O3	75.21 (9)	O3—C4—O4	123.8 (3)
O3^ii—Cd2—O3	180.00 (12)	O3—C4—C3	117.9 (3)
N2^ii—Cd2—O7	90.01 (10)	O4—C4—C3	118.3 (3)
N2—Cd2—O7	89.99 (10)	N1—C5—N2	111.9 (3)
O3^ii—Cd2—O7	93.55 (10)	N1—C5—C6	125.0 (3)
O3—Cd2—O7	86.45 (10)	N2—C5—C6	123.1 (3)
N2^ii—Cd2—O7^ii	90.00 (10)	C7—C6—C6^i	118.69 (19)
N2—Cd2—O7^ii	90.00 (10)	C7—C6—C5	116.3 (3)
O3^ii—Cd2—O7^ii	86.45 (10)	C6^i—C6—C5	124.95 (16)
O3—Cd2—O7^ii	93.55 (10)	C8—C7—C6	121.5 (3)
O7—Cd2—O7^ii	180.0	C8—C7—H7A	119.3
C5—N1—C2	106.3 (3)	C6—C7—H7A	119.3
C5—N1—Cd1	136.6 (2)	C8^i—C8—C7	119.8 (2)
C2—N1—Cd1	117.0 (2)	C8^i—C8—H8A	120.1
C5—N2—C3	105.6 (2)	C7—C8—H8A	120.1
Cd1—O2—C1—O1	−178.6 (3)	N2—C3—C4—O3	2.1 (5)
Cd1—O2—C1—C2	0.9 (4)	C2—C3—C4—O3	−176.8 (3)
C5—N1—C2—C3	1.3 (4)	N2—C3—C4—O4	−178.3 (3)
Cd1—N1—C2—C3	178.2 (2)	C2—C3—C4—O4	2.7 (6)
C5—N1—C2—C1	−175.2 (3)	C2—N1—C5—N2	−1.8 (4)
Cd1—N1—C2—C1	1.6 (4)	Cd1—N1—C5—N2	−177.7 (2)
O2—C1—C2—N1	−1.8 (5)	C2—N1—C5—C6	179.4 (3)
O1—C1—C2—N1	177.8 (3)	Cd1—N1—C5—C6	3.5 (5)
O2—C1—C2—C3	−177.3 (4)	C3—N2—C5—N1	1.5 (3)
O1—C1—C2—C3	2.3 (6)	Cd2—N2—C5—N1	−175.2 (3)
C5—N2—C3—C2	−0.6 (3)	C3—N2—C5—C6	−179.7 (3)
Cd2—N2—C3—C2	177.3 (2)	Cd2—N2—C5—C6	3.6 (5)
C5—N2—C3—C4	−179.7 (3)	N1—C5—C6—C7	132.8 (3)
Cd2—N2—C3—C4	−1.8 (4)	N2—C5—C6—C7	−45.9 (4)
N1—C2—C3—N2	−0.5 (4)	N1—C5—C6—C6^i	−50.1 (4)
C1—C2—C3—N2	175.4 (3)	N2—C5—C6—C6^i	131.3 (2)
N1—C2—C3—C4	178.6 (3)	C6^i—C6—C7—C8	−0.7 (4)
C1—C2—C3—C4	−5.6 (6)	C5—C6—C7—C8	176.6 (3)
Cd2—O3—C4—O4	179.4 (3)	C6—C7—C8—C8^i	0.7 (4)
Cd2—O3—C4—C3	−1.1 (4)

Symmetry codes: (i) x, −y+3/2, z; (ii) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7C···O2^iii	0.82	2.09	2.843 (4)	153
O7—H7B···O4^iv	0.82	2.35	2.899 (4)	125
O5—H5···O2^iv	0.82	2.42	3.173 (6)	153
O6—H6···O3^iii	0.82	2.16	2.858 (3)	144
O1—H1···O4	0.82	1.70	2.519 (4)	177

Symmetry codes: (iii) −x+1, −y+1, −z; (iv) x−1, y, z.