Poly­[[bis(1H-imidazole-κN³)­cadmium(II)]-μ₃-benzene-1,3-dioxy­acetato]

Each seven-coordinate Cd^II atom in the title coordination polymer, poly­[[bis(1H-imidazole-κN³)­cadmium(II)]-μ₃-m-phenyl­enebis­(oxy­acetato)], [Cd(1,3-BDOA)(C₃H₄N₂)₂]_n (1,3-BDOA²⁻ is the benzene-1,3-dioxy­acetate dianion, C₁₀H₈O₆), displays a distorted monocapped octahedral coordination geometry, defined by two N atoms from the imidazole ligands and five O atoms from three 1,3-BDOA²⁻ anions. Adjacent Cd^II atoms are bridged by two 1,3-BDOA²⁻ ligands, forming a one-dimensional double-chain structure, with Cd...Cd separations of 4.014 (3) Å across the double chain and 13.105 (2) Å along the chain. A network of N—H...O interchain hydrogen bonds is also present.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.029
• wR factor = 0.071
• Data-to-parameter ratio = 16.9

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Computing details

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976).

poly[[bis(1H-imidazole-κN³)cadmium(II)]-µ₃-m-phenylenebis(oxyacetato)]

Crystal data

[Cd(C10H8O6)(C3H4N2)2]	Z = 2
Mr = 472.74	F(000) = 472
Triclinic, P1	Dx = 1.732 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.4084 (19) Å	Cell parameters from 6222 reflections
b = 10.062 (2) Å	θ = 3.6–27.4°
c = 11.130 (2) Å	µ = 1.25 mm^−1
α = 108.46 (3)°	T = 293 K
β = 111.04 (3)°	Prism, colourless
γ = 95.46 (3)°	0.38 × 0.24 × 0.17 mm
V = 906.5 (5) Å^3

Data collection

Rigaku R-AXIS RAPID diffractometer	4122 independent reflections
Radiation source: fine-focus sealed tube	3923 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.1°
ω scans	h = −10→12
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −12→13
Tmin = 0.649, Tmax = 0.816	l = −14→14
8787 measured 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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.071	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0402P)^2 + 0.4978P] where P = (Fo^2 + 2Fc^2)/3
4122 reflections	(Δ/σ)max = 0.001
244 parameters	Δρmax = 0.79 e Å^−3
0 restraints	Δρmin = −0.59 e Å^−3

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

	x	y	z	Uiso*/Ueq
Cd1	0.564492 (18)	0.399619 (16)	0.633815 (16)	0.03328 (7)
N1	0.6212 (3)	0.2225 (2)	0.4898 (2)	0.0408 (4)
N2	0.6729 (3)	0.0171 (2)	0.4011 (3)	0.0497 (5)
N3	0.6843 (2)	0.3414 (2)	0.8239 (2)	0.0406 (4)
N4	0.8646 (3)	0.3112 (3)	0.9968 (2)	0.0534 (6)
O1	0.3217 (2)	0.26615 (18)	0.62225 (18)	0.0399 (4)
O2	0.3871 (2)	0.50269 (19)	0.7189 (2)	0.0478 (4)
O3	0.0538 (2)	0.2504 (2)	0.6670 (3)	0.0586 (5)
O4	−0.0044 (2)	−0.13626 (19)	0.81726 (18)	0.0450 (4)
O5	−0.1478 (2)	−0.4038 (2)	0.7681 (2)	0.0536 (5)
O6	−0.35877 (19)	−0.40128 (18)	0.60028 (18)	0.0406 (4)
C1	0.2941 (3)	0.3840 (2)	0.6765 (3)	0.0370 (5)
C2	0.1374 (4)	0.3868 (3)	0.6866 (4)	0.0578 (8)
C3	0.1089 (3)	0.2005 (3)	0.7722 (3)	0.0452 (6)
C4	0.2301 (4)	0.2760 (3)	0.9003 (3)	0.0525 (7)
C5	0.2722 (4)	0.2104 (3)	0.9967 (3)	0.0563 (7)
C6	0.1932 (3)	0.0732 (3)	0.9684 (3)	0.0491 (6)
C7	0.0691 (3)	−0.0004 (3)	0.8392 (3)	0.0392 (5)
C8	0.0279 (3)	0.0612 (3)	0.7405 (3)	0.0415 (5)
C9	−0.1469 (3)	−0.2018 (3)	0.6970 (3)	0.0445 (6)
C10	−0.2201 (3)	−0.3459 (2)	0.6907 (2)	0.0337 (4)
C11	0.6555 (3)	0.1057 (3)	0.5086 (3)	0.0430 (5)
C12	0.6481 (5)	0.0797 (4)	0.3055 (4)	0.0639 (9)
C13	0.6175 (4)	0.2075 (3)	0.3617 (3)	0.0582 (8)
C14	0.8350 (3)	0.3511 (3)	0.8882 (3)	0.0479 (6)
C15	0.7273 (4)	0.2761 (4)	1.0043 (3)	0.0597 (8)
C16	0.6159 (3)	0.2931 (4)	0.8973 (3)	0.0540 (7)
H2B	0.1553	0.4557	0.7773	0.069*
H2C	0.0730	0.4201	0.6173	0.069*
H4	0.2829	0.3691	0.9221	0.063*
H5	0.3557	0.2602	1.0826	0.068*
H6	0.2225	0.0312	1.0343	0.059*
H8	−0.0533	0.0102	0.6534	0.050*
H9A	−0.1271	−0.2156	0.6147	0.053*
H9B	−0.2190	−0.1391	0.6987	0.053*
H11	0.6664	0.0872	0.5878	0.052*
H12	0.6516	0.0420	0.2191	0.077*
H13	0.5971	0.2747	0.3202	0.070*
H14	0.9111	0.3818	0.8616	0.057*
H15	0.7122	0.2459	1.0706	0.072*
H16	0.5092	0.2749	0.8763	0.065*
H17	0.6956	−0.0652	0.3929	0.060*
H18	0.9550	0.3085	1.0518	0.064*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03570 (10)	0.02842 (10)	0.03878 (10)	0.00759 (6)	0.01694 (7)	0.01472 (7)
N1	0.0480 (11)	0.0343 (10)	0.0449 (11)	0.0159 (9)	0.0202 (9)	0.0180 (9)
N2	0.0584 (14)	0.0335 (10)	0.0617 (14)	0.0213 (10)	0.0266 (11)	0.0186 (10)
N3	0.0347 (10)	0.0457 (11)	0.0392 (10)	0.0072 (8)	0.0112 (8)	0.0186 (9)
N4	0.0424 (12)	0.0570 (14)	0.0480 (12)	0.0126 (10)	0.0013 (10)	0.0233 (11)
O1	0.0438 (9)	0.0339 (8)	0.0431 (9)	0.0140 (7)	0.0169 (7)	0.0159 (7)
O2	0.0532 (11)	0.0316 (8)	0.0672 (12)	0.0059 (7)	0.0336 (9)	0.0207 (8)
O3	0.0412 (10)	0.0518 (11)	0.0944 (16)	0.0080 (9)	0.0265 (10)	0.0446 (12)
O4	0.0391 (9)	0.0396 (9)	0.0414 (9)	−0.0074 (7)	0.0018 (7)	0.0182 (7)
O5	0.0485 (10)	0.0443 (10)	0.0519 (10)	−0.0009 (8)	−0.0012 (8)	0.0265 (9)
O6	0.0305 (8)	0.0365 (8)	0.0459 (9)	−0.0014 (6)	0.0053 (7)	0.0190 (7)
C1	0.0400 (12)	0.0333 (11)	0.0451 (12)	0.0110 (9)	0.0195 (10)	0.0212 (9)
C2	0.0535 (16)	0.0422 (14)	0.105 (2)	0.0211 (12)	0.0478 (17)	0.0418 (16)
C3	0.0368 (12)	0.0379 (12)	0.0689 (16)	0.0089 (10)	0.0298 (12)	0.0212 (12)
C4	0.0537 (16)	0.0338 (12)	0.0649 (17)	−0.0050 (11)	0.0338 (14)	0.0059 (12)
C5	0.0528 (16)	0.0495 (15)	0.0437 (14)	−0.0125 (12)	0.0197 (12)	−0.0039 (12)
C6	0.0486 (14)	0.0499 (15)	0.0369 (12)	−0.0050 (11)	0.0158 (11)	0.0085 (11)
C7	0.0323 (11)	0.0359 (11)	0.0434 (12)	−0.0011 (9)	0.0148 (9)	0.0112 (9)
C8	0.0298 (10)	0.0391 (12)	0.0525 (14)	0.0024 (9)	0.0138 (10)	0.0188 (11)
C9	0.0376 (12)	0.0386 (12)	0.0423 (12)	−0.0080 (10)	0.0005 (10)	0.0195 (10)
C10	0.0321 (10)	0.0311 (10)	0.0334 (10)	0.0017 (8)	0.0090 (8)	0.0134 (8)
C11	0.0472 (13)	0.0359 (12)	0.0488 (13)	0.0137 (10)	0.0186 (11)	0.0198 (10)
C12	0.096 (3)	0.0546 (17)	0.0604 (18)	0.0362 (18)	0.0470 (18)	0.0240 (14)
C13	0.088 (2)	0.0534 (16)	0.0607 (17)	0.0373 (16)	0.0447 (17)	0.0346 (14)
C14	0.0381 (13)	0.0552 (15)	0.0507 (14)	0.0133 (11)	0.0150 (11)	0.0235 (12)
C15	0.0563 (17)	0.069 (2)	0.0530 (16)	0.0058 (14)	0.0131 (13)	0.0355 (15)
C16	0.0385 (13)	0.0721 (19)	0.0526 (15)	0.0036 (12)	0.0134 (12)	0.0339 (14)

Geometric parameters (Å, º)

Cd1—N1	2.239 (2)	O6—Cd1^ii	2.636 (2)
Cd1—N3	2.299 (2)	C1—C2	1.521 (4)
Cd1—O1	2.476 (2)	C2—H2B	0.9700
Cd1—O2	2.367 (2)	C2—H2C	0.9700
Cd1—O5^i	2.771 (2)	C3—C4	1.375 (4)
Cd1—O6^i	2.251 (2)	C3—C8	1.401 (3)
Cd1—O6^ii	2.636 (2)	C4—C5	1.391 (5)
C1—O1	1.248 (3)	C4—H4	0.9300
C1—O2	1.249 (3)	C5—C6	1.386 (4)
C10—O5	1.232 (3)	C5—H5	0.9300
C10—O6	1.261 (3)	C6—C7	1.391 (4)
N1—C11	1.308 (3)	C6—H6	0.9300
N1—C13	1.373 (3)	C7—C8	1.383 (4)
N2—C11	1.321 (3)	C8—H8	0.9300
N2—C12	1.363 (4)	C9—C10	1.514 (3)
N2—H17	0.8600	C9—H9A	0.9700
N3—C14	1.316 (3)	C9—H9B	0.9700
N3—C16	1.374 (3)	C11—H11	0.9300
N4—C14	1.336 (4)	C12—C13	1.348 (4)
N4—C15	1.346 (4)	C12—H12	0.9300
N4—H18	0.8600	C13—H13	0.9300
O3—C2	1.425 (3)	C14—H14	0.9300
O3—C3	1.370 (4)	C15—C16	1.347 (4)
O4—C7	1.376 (3)	C15—H15	0.9300
O4—C9	1.417 (3)	C16—H16	0.9300
O6—Cd1^iii	2.251 (2)
N1—Cd1—N3	94.28 (8)	O5—C10—C9	121.9 (2)
N1—Cd1—O1	100.19 (8)	O6—C10—C9	114.9 (2)
N1—Cd1—O2	151.85 (8)	C1—O1—Cd1	88.8 (2)
N1—Cd1—O5^i	99.27 (8)	C1—O2—Cd1	93.9 (2)
N1—Cd1—O6^i	104.64 (8)	C1—C2—H2B	108.8
N1—Cd1—O6^ii	83.11 (7)	C1—C2—H2C	108.8
N3—Cd1—O1	83.76 (7)	C2—C1—Cd1	172.0 (2)
N3—Cd1—O2	93.42 (8)	C3—O3—C2	117.5 (3)
N3—Cd1—O5^i	78.37 (7)	C3—C4—C5	118.8 (2)
N3—Cd1—O6^ii	162.59 (7)	C3—C4—H4	120.6
O1—Cd1—O5^i	154.42 (6)	C3—C8—H8	120.1
O1—Cd1—O6^ii	79.79 (6)	C4—C3—C8	120.5 (3)
O2—Cd1—O1	53.89 (6)	C4—C5—H5	119.1
O2—Cd1—O5^i	108.80 (7)	C5—C4—H4	120.6
O2—Cd1—O6^ii	81.51 (7)	C5—C6—C7	118.5 (3)
O5^i—Cd1—O6^ii	119.04 (7)	C5—C6—H6	120.8
O6^i—Cd1—N3	127.24 (7)	C6—C5—C4	121.9 (3)
O6^i—Cd1—O1	137.56 (6)	C6—C5—H5	119.1
O6^i—Cd1—O2	91.95 (7)	C7—O4—C9	116.1 (2)
O6^i—Cd1—O5^i	50.48 (6)	C7—C6—H6	120.8
O6^i—Cd1—O6^ii	69.81 (7)	C7—C8—C3	119.7 (2)
Cd1^iii—O6—Cd1^ii	110.19 (7)	C7—C8—H8	120.1
N1—C11—N2	111.6 (2)	C8—C7—C6	120.6 (2)
N1—C11—H11	124.2	C10—O6—Cd1^iii	105.1 (1)
N1—C13—H13	125.5	C10—O6—Cd1^ii	143.3 (2)
N2—C11—H11	124.2	C10—C9—H9A	109.6
N2—C12—H12	127.0	C10—C9—H9B	109.6
N3—C14—N4	111.4 (3)	C11—N1—Cd1	125.8 (2)
N3—C14—H14	124.3	C11—N1—C13	105.6 (2)
N3—C16—H16	125.3	C11—N2—C12	107.6 (2)
N4—C14—H14	124.3	C11—N2—H17	126.2
N4—C15—C16	106.6 (3)	C12—N2—H17	126.2
N4—C15—H15	126.7	C12—C13—N1	109.1 (3)
O1—C1—Cd1	64.2 (1)	C12—C13—H13	125.5
O1—C1—O2	123.2 (2)	C13—N1—Cd1	128.4 (2)
O1—C1—C2	119.5 (2)	C13—C12—N2	106.1 (3)
O2—C1—Cd1	59.2 (1)	C13—C12—H12	127.0
O2—C1—C2	117.3 (2)	C14—N3—Cd1	127.1 (2)
O3—C2—C1	113.8 (2)	C14—N3—C16	105.0 (2)
O3—C2—H2B	108.8	C14—N4—C15	107.5 (2)
O3—C2—H2C	108.8	C14—N4—H18	126.2
O3—C3—C4	125.6 (2)	C15—N4—H18	126.2
O3—C3—C8	113.9 (2)	C15—C16—N3	109.4 (3)
O4—C7—C6	115.8 (2)	C15—C16—H16	125.3
O4—C7—C8	123.6 (2)	C16—N3—Cd1	127.9 (2)
O4—C9—C10	110.5 (2)	C16—C15—H15	126.7
O4—C9—H9A	109.6	H2B—C2—H2C	107.7
O4—C9—H9B	109.6	H9A—C9—H9B	108.1
O5—C10—O6	123.2 (2)
Cd1—N1—C11—N2	175.7 (2)	O4—C9—C10—O6	168.9 (2)
Cd1—N1—C13—C12	−175.2 (2)	O6^i—Cd1—N1—C11	151.5 (2)
Cd1—N3—C14—N4	178.7 (2)	O6^ii—Cd1—N1—C11	−141.5 (2)
Cd1—N3—C16—C15	−177.9 (2)	O6^i—Cd1—N1—C13	−33.3 (3)
Cd1—O1—C1—O2	−5.1 (2)	O6^ii—Cd1—N1—C13	33.7 (3)
Cd1—O1—C1—C2	172.0 (2)	O6^i—Cd1—N3—C14	−45.5 (3)
Cd1—O2—C1—O1	5.3 (3)	O6^ii—Cd1—N3—C14	147.1 (2)
Cd1—O2—C1—C2	−171.8 (2)	O6^i—Cd1—N3—C16	132.5 (2)
Cd1^iii—O6—C10—O5	5.5 (3)	O6^ii—Cd1—N3—C16	−34.9 (4)
Cd1^ii—O6—C10—O5	−157.9 (2)	O6^i—Cd1—O1—C1	−39.9 (2)
Cd1^iii—O6—C10—C9	−175.0 (2)	O6^ii—Cd1—O1—C1	−84.1 (1)
Cd1^ii—O6—C10—C9	21.7 (4)	O6^i—Cd1—O2—C1	150.0 (2)
N1—Cd1—N3—C14	66.5 (2)	O6^ii—Cd1—O2—C1	80.7 (2)
N1—Cd1—N3—C16	−115.5 (3)	O6^i—Cd1—C1—O1	151.5 (1)
N1—Cd1—O1—C1	−165.1 (1)	O6^ii—Cd1—C1—O1	90.6 (1)
N1—Cd1—O2—C1	23.2 (2)	O6^i—Cd1—C1—O2	−33.5 (2)
N1—Cd1—C1—O1	18.23 (17)	O6^ii—Cd1—C1—O2	−94.4 (2)
N1—Cd1—C1—O2	−166.7 (1)	C1—Cd1—N1—C11	−71.6 (2)
N2—C12—C13—N1	−0.8 (4)	C1—Cd1—N1—C13	103.7 (3)
N3—Cd1—N1—C11	21.2 (2)	C1—Cd1—N3—C14	−167.3 (2)
N3—Cd1—N1—C13	−163.6 (3)	C1—Cd1—N3—C16	10.7 (2)
N3—Cd1—O1—C1	101.6 (2)	C2—O3—C3—C4	5.9 (4)
N3—Cd1—O2—C1	−82.5 (2)	C2—O3—C3—C8	−175.2 (2)
N3—Cd1—C1—O1	−76.8 (2)	C3—O3—C2—C1	72.9 (4)
N3—Cd1—C1—O2	98.2 (2)	C3—C4—C5—C6	−1.5 (5)
O1—Cd1—N1—C11	−63.3 (2)	C4—C3—C8—C7	0.7 (4)
O1—Cd1—N1—C13	112.0 (3)	C4—C5—C6—C7	0.4 (5)
O1—Cd1—N3—C14	166.3 (2)	C5—C6—C7—O4	179.9 (3)
O1—Cd1—N3—C16	−15.7 (2)	C5—C6—C7—C8	1.3 (4)
O1—Cd1—O2—C1	−2.8 (1)	C6—C7—C8—C3	−1.9 (4)
O1—Cd1—C1—O2	175.0 (2)	C7—O4—C9—C10	−176.3 (2)
O1—C1—C2—O3	16.5 (4)	C8—C3—C4—C5	1.0 (4)
O2—Cd1—N1—C11	−84.3 (3)	C9—O4—C7—C6	169.3 (2)
O2—Cd1—N1—C13	90.9 (3)	C9—O4—C7—C8	−12.2 (4)
O2—Cd1—N3—C14	−140.6 (2)	C11—N2—C12—C13	0.6 (4)
O2—Cd1—N3—C16	37.4 (3)	C11—N1—C13—C12	0.8 (4)
O2—Cd1—O1—C1	2.78 (13)	C12—N2—C11—N1	−0.1 (4)
O2—Cd1—C1—O1	−175.0 (2)	C13—N1—C11—N2	−0.4 (3)
O2—C1—C2—O3	−166.3 (3)	C14—N3—C16—C15	0.5 (4)
O3—C3—C4—C5	179.8 (3)	C14—N4—C15—C16	1.1 (4)
O3—C3—C8—C7	−178.3 (2)	C15—N4—C14—N3	−0.9 (4)
O4—C7—C8—C3	179.7 (2)	C16—N3—C14—N4	0.3 (3)
O4—C9—C10—O5	−11.5 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H17···O1^iv	0.86	1.96	2.786 (3)	160
N4—H18···O4^v	0.86	2.57	3.148 (3)	125
N4—H18···O5^v	0.86	2.02	2.792 (3)	149

Symmetry codes: (iv) −x+1, −y, −z+1; (v) −x+1, −y, −z+2.