catena-Poly­[[(1,10-phenanthroline-κ²N,N′)­cadmium(II)]-μ-imidazole-4,5-di­carboxyl­ato-κ⁴N,O:N,O′]

In the title one-dimensional coordination polymer, [Cd(HIDC)(1,10-phen)]_n (where HIDC²⁻ is the imidazole-4,5-di­carboxyl­ate dianion, C₅H₂N₂O₄²⁻, and 1,10-phen is 1,10-phenanthroline, C₁₂H₈N₂), the Cd^II atom has a distorted octahedral coordination geometry, defined by two N donors from a chelating 1,10-phen mol­ecule, two N-atom donors and two O-atom donors from two individual HIDC²⁻ groups. Adjacent Cd^II ions are bridged by HIDC²⁻ groups, resulting in a one-dimensional chain structure. The Cd...Cd separation within the polymer is 6.661 (2) Å. The chains are linked into a two-dimensional supramolecular network via π–π stacking interactions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.020
• wR factor = 0.052
• Data-to-parameter ratio = 14.6

checkCIF/PLATON results

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Computing details

Data collection: RAPID-AUTO (Rigaku, 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; molecular graphics: ORTEPII (Johnson, 1976).

catena-Poly[[(1,10-phenanthroline-κ²N,N')cadmium(II)]-µ- imidazole-4,5-dicarboxylato-κ⁴N,O:N,O']

Crystal data

[Cd(C5H2N2O4)(C12H8N2)]	F(000) = 880
Mr = 446.70	Dx = 1.949 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 14467 reflections
a = 10.644 (2) Å	θ = 3.1–27.5°
b = 10.415 (2) Å	µ = 1.47 mm^−1
c = 13.736 (3) Å	T = 293 K
β = 91.07 (3)°	Prism, colorless
V = 1522.5 (5) Å^3	0.38 × 0.25 × 0.18 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	3485 independent reflections
Radiation source: fine-focus sealed tube	3179 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.014
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.1°
ω scans	h = −13→13
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −13→13
Tmin = 0.599, Tmax = 0.770	l = −17→17
14512 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)] = 0.020	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.052	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0305P)^2 + 0.6528P] where P = (Fo^2 + 2Fc^2)/3
3485 reflections	(Δ/σ)max = 0.001
238 parameters	Δρmax = 0.52 e Å^−3
1 restraint	Δρmin = −0.30 e Å^−3

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

	x	y	z	Uiso*/Ueq
Cd1	0.174256 (11)	0.389254 (11)	0.820524 (9)	0.02986 (5)
N1	0.37503 (14)	0.31491 (15)	0.86395 (11)	0.0335 (3)
N2	0.31145 (14)	0.56836 (15)	0.84951 (11)	0.0309 (3)
N3	0.04275 (13)	0.53272 (14)	0.75084 (10)	0.0278 (3)
N4	−0.07539 (13)	0.69982 (14)	0.70446 (10)	0.0287 (3)
O1	0.22861 (13)	0.40426 (12)	0.64968 (10)	0.0369 (3)
O2	0.18355 (12)	0.51258 (13)	0.51432 (9)	0.0361 (3)
O3	0.05292 (14)	0.69701 (14)	0.46429 (10)	0.0405 (3)
O4	−0.08037 (14)	0.83377 (14)	0.53034 (10)	0.0401 (3)
C1	0.4052 (2)	0.1919 (2)	0.87451 (16)	0.0461 (5)
C2	0.5286 (2)	0.1511 (2)	0.89179 (19)	0.0540 (6)
C3	0.6216 (2)	0.2404 (2)	0.89942 (17)	0.0506 (5)
C4	0.59381 (19)	0.3710 (2)	0.89053 (14)	0.0382 (4)
C5	0.68684 (18)	0.4700 (2)	0.89998 (16)	0.0468 (5)
C6	0.65619 (19)	0.5940 (2)	0.89147 (16)	0.0444 (5)
C7	0.52844 (18)	0.63213 (19)	0.87347 (14)	0.0348 (4)
C8	0.4923 (2)	0.7611 (2)	0.86518 (16)	0.0441 (5)
C9	0.3688 (2)	0.79064 (19)	0.85055 (17)	0.0453 (5)
C10	0.28055 (19)	0.69138 (18)	0.84322 (15)	0.0387 (4)
C11	0.43386 (16)	0.53816 (17)	0.86439 (12)	0.0286 (3)
C12	0.46725 (17)	0.40417 (17)	0.87258 (13)	0.0297 (4)
C13	−0.04323 (16)	0.61922 (16)	0.77631 (13)	0.0293 (3)
C14	0.16602 (15)	0.48589 (16)	0.60484 (12)	0.0289 (3)
C15	0.06873 (15)	0.55963 (15)	0.65601 (12)	0.0253 (3)
C16	−0.00431 (15)	0.66354 (16)	0.62741 (12)	0.0258 (3)
C17	−0.01271 (17)	0.73670 (17)	0.53563 (13)	0.0314 (4)
H1	0.3417	0.1306	0.8702	0.055*
H2	0.5469	0.0641	0.8980	0.065*
H3	0.7042	0.2143	0.9106	0.061*
H5	0.7702	0.4474	0.9123	0.056*
H6	0.7185	0.6563	0.8973	0.053*
H8	0.5521	0.8259	0.8696	0.053*
H9	0.3434	0.8758	0.8455	0.054*
H10	0.1964	0.7127	0.8335	0.046*
H13	−0.0774	0.6230	0.8381	0.035*
H14	0.097 (2)	0.6296 (18)	0.479 (2)	0.061*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0320 (8)	0.0281 (7)	0.0403 (8)	0.0008 (6)	−0.0051 (6)	0.0009 (6)
N2	0.0253 (7)	0.0268 (7)	0.0405 (8)	−0.0021 (6)	−0.0006 (6)	−0.0020 (6)
N3	0.0232 (7)	0.0282 (7)	0.0320 (7)	0.0014 (5)	−0.0002 (5)	0.0015 (6)
N4	0.0269 (7)	0.0274 (7)	0.0319 (7)	0.0039 (6)	0.0003 (5)	−0.0013 (6)
Cd1	0.02433 (8)	0.02319 (8)	0.04184 (9)	−0.00309 (4)	−0.00535 (5)	0.00474 (5)
O1	0.0319 (7)	0.0346 (7)	0.0443 (7)	0.0107 (5)	0.0020 (6)	−0.0010 (6)
O2	0.0366 (7)	0.0377 (7)	0.0344 (6)	0.0037 (6)	0.0067 (5)	−0.0051 (5)
O3	0.0462 (8)	0.0425 (8)	0.0331 (6)	0.0099 (6)	0.0064 (6)	0.0048 (6)
O4	0.0480 (8)	0.0349 (7)	0.0372 (7)	0.0114 (6)	−0.0022 (6)	0.0055 (6)
C1	0.0497 (12)	0.0301 (9)	0.0582 (12)	0.0015 (9)	−0.0087 (10)	0.0027 (9)
C2	0.0580 (14)	0.0364 (11)	0.0673 (15)	0.0161 (10)	−0.0061 (11)	0.0055 (11)
C3	0.0395 (11)	0.0541 (13)	0.0578 (13)	0.0171 (10)	−0.0060 (9)	0.0047 (11)
C4	0.0292 (9)	0.0475 (11)	0.0379 (9)	0.0049 (8)	−0.0020 (7)	0.0007 (8)
C5	0.0219 (9)	0.0670 (14)	0.0516 (12)	−0.0008 (9)	−0.0017 (8)	0.0010 (11)
C6	0.0267 (9)	0.0560 (13)	0.0505 (12)	−0.0118 (8)	0.0029 (8)	−0.0043 (10)
C7	0.0297 (9)	0.0390 (10)	0.0358 (9)	−0.0077 (8)	0.0030 (7)	−0.0037 (8)
C8	0.0429 (11)	0.0366 (10)	0.0531 (12)	−0.0163 (9)	0.0062 (9)	−0.0077 (9)
C9	0.0474 (12)	0.0264 (9)	0.0623 (13)	−0.0042 (8)	0.0032 (10)	−0.0036 (9)
C10	0.0327 (9)	0.0302 (9)	0.0531 (11)	0.0020 (7)	0.0004 (8)	−0.0040 (8)
C11	0.0253 (8)	0.0320 (8)	0.0287 (8)	−0.0030 (7)	0.0013 (6)	−0.0027 (7)
C12	0.0267 (8)	0.0338 (9)	0.0284 (8)	0.0013 (7)	−0.0006 (6)	−0.0008 (7)
C13	0.0254 (8)	0.0314 (9)	0.0311 (8)	0.0031 (6)	0.0015 (6)	0.0019 (7)
C14	0.0234 (8)	0.0257 (8)	0.0378 (9)	−0.0010 (6)	−0.0001 (6)	−0.0063 (7)
C15	0.0217 (7)	0.0233 (7)	0.0310 (8)	−0.0007 (6)	−0.0016 (6)	−0.0019 (6)
C16	0.0232 (7)	0.0241 (7)	0.0300 (8)	−0.0001 (6)	−0.0018 (6)	−0.0029 (6)
C17	0.0323 (9)	0.0292 (8)	0.0326 (8)	−0.0014 (7)	−0.0038 (7)	0.0000 (7)

Geometric parameters (Å, º)

Cd1—N1	2.3399 (16)	C2—C3	1.361 (4)
Cd1—N2	2.3977 (15)	C2—H2	0.9300
Cd1—N3	2.2490 (15)	C3—C4	1.397 (3)
Cd1—N4^i	2.2592 (15)	C3—H3	0.9300
Cd1—O1	2.4324 (15)	C4—C5	1.434 (3)
Cd1—O4^i	2.3675 (15)	C4—C12	1.408 (3)
O1—C14	1.237 (2)	C5—C6	1.337 (3)
O2—C14	1.291 (2)	C5—H5	0.9300
O3—C17	1.282 (2)	C6—C7	1.434 (3)
O4—C17	1.243 (2)	C6—H6	0.9300
O3—H14	0.86 (3)	C7—C8	1.401 (3)
O4—Cd1^ii	2.3675 (15)	C7—C11	1.408 (2)
N1—C1	1.328 (2)	C8—C9	1.361 (3)
N1—C12	1.356 (2)	C8—H8	0.9300
N2—C10	1.325 (2)	C9—C10	1.399 (3)
N2—C11	1.352 (2)	C9—H9	0.9300
N3—C13	1.335 (2)	C10—H10	0.9300
N3—C15	1.366 (2)	C11—C12	1.444 (2)
N4—Cd1^ii	2.2592 (15)	C13—H13	0.9300
N4—C13	1.335 (2)	C14—C15	1.478 (2)
N4—C16	1.366 (2)	C15—C16	1.385 (2)
C1—C2	1.397 (3)	C16—C17	1.474 (2)
C1—H1	0.9300
N1—Cd1—N2	70.40 (5)	C2—C3—H3	119.8
N1—Cd1—O1	91.99 (6)	C3—C2—C1	119.1 (2)
N1—Cd1—O4^i	95.56 (6)	C3—C2—H2	120.5
N2—Cd1—O1	87.43 (5)	C3—C4—C12	117.07 (19)
N3—Cd1—N1	152.45 (5)	C3—C4—C5	123.18 (19)
N3—Cd1—N2	85.76 (5)	C4—C3—H3	119.8
N3—Cd1—N4^i	103.36 (5)	C4—C5—H5	119.3
N3—Cd1—O1	72.79 (5)	C4—C12—C11	118.96 (17)
N3—Cd1—O4^i	105.13 (5)	C5—C6—C7	120.78 (19)
N4^i—Cd1—N1	99.81 (5)	C5—C6—H6	119.6
N4^i—Cd1—N2	170.11 (5)	C6—C5—C4	121.33 (19)
N4^i—Cd1—O1	91.61 (5)	C6—C5—H5	119.3
N4^i—Cd1—O4^i	73.46 (5)	C7—C6—H6	119.6
O4^i—Cd1—N2	108.17 (5)	C7—C8—H8	120.3
O4^i—Cd1—O1	164.20 (5)	C7—C11—C12	119.36 (17)
N1—C1—C2	122.4 (2)	C8—C7—C6	122.54 (18)
N1—C1—H1	118.8	C8—C7—C11	117.65 (18)
N1—C12—C4	122.39 (17)	C8—C9—C10	119.24 (19)
N1—C12—C11	118.64 (16)	C8—C9—H9	120.4
N2—C10—C9	122.97 (19)	C9—C8—C7	119.48 (18)
N2—C10—H10	118.5	C9—C8—H8	120.3
N2—C11—C7	122.49 (17)	C9—C10—H10	118.5
N2—C11—C12	118.14 (16)	C10—N2—Cd1	126.28 (12)
N3—C13—H13	123.3	C10—N2—C11	118.17 (16)
N3—C15—C16	107.96 (14)	C10—C9—H9	120.4
N3—C15—C14	120.21 (15)	C11—N2—Cd1	115.23 (12)
N4—C13—N3	113.45 (15)	C11—C7—C6	119.81 (18)
N4—C13—H13	123.3	C12—N1—Cd1	116.86 (12)
N4—C16—C15	108.21 (14)	C12—C4—C5	119.75 (19)
N4—C16—C17	119.60 (15)	C13—N3—Cd1	139.54 (12)
O1—C14—O2	122.77 (16)	C13—N3—C15	105.27 (14)
O1—C14—C15	119.74 (15)	C13—N4—Cd1^ii	140.67 (12)
O2—C14—C15	117.47 (15)	C13—N4—C16	105.11 (14)
O3—C17—C16	117.49 (16)	C14—O1—Cd1	112.88 (11)
O4—C17—O3	122.75 (16)	C15—N3—Cd1	114.00 (10)
O4—C17—C16	119.75 (16)	C15—C16—C17	132.2 (2)
C1—N1—Cd1	124.37 (14)	C16—N4—Cd1^ii	112.78 (11)
C1—N1—C12	118.63 (17)	C16—C15—C14	131.8 (2)
C1—C2—H2	120.5	C17—O4—Cd1^ii	113.67 (11)
C2—C1—H1	118.8	C17—O3—H14	112.8 (19)
C2—C3—C4	120.4 (2)
Cd1—N1—C1—C2	174.00 (17)	O1—C14—C15—N3	−3.8 (2)
Cd1—N1—C12—C4	−174.74 (14)	O1—C14—C15—C16	172.30 (17)
Cd1—N1—C12—C11	6.1 (2)	O2—C14—C15—N3	177.69 (15)
Cd1—N2—C10—C9	−172.64 (16)	O2—C14—C15—C16	−6.2 (3)
Cd1—N2—C11—C7	173.98 (13)	O4^i—Cd1—N1—C1	70.09 (17)
Cd1—N2—C11—C12	−7.0 (2)	O4^i—Cd1—N1—C12	−114.24 (13)
Cd1—N3—C13—N4	166.26 (13)	O4^i—Cd1—N2—C10	−89.98 (16)
Cd1—N3—C15—C14	6.92 (19)	O4^i—Cd1—N2—C11	96.72 (13)
Cd1—N3—C15—C16	−170.05 (10)	O4^i—Cd1—N3—C13	26.03 (19)
Cd1^ii—N4—C13—N3	−164.76 (13)	O4^i—Cd1—N3—C15	−168.91 (11)
Cd1^ii—N4—C16—C15	169.72 (11)	O4^i—Cd1—O1—C14	88.2 (2)
Cd1^ii—N4—C16—C17	−8.40 (19)	C1—N1—C12—C4	1.2 (3)
Cd1—O1—C14—O2	177.20 (13)	C1—N1—C12—C11	−177.93 (18)
Cd1—O1—C14—C15	−1.18 (19)	C1—C2—C3—C4	0.3 (4)
Cd1^ii—O4—C17—O3	−174.99 (14)	C2—C3—C4—C5	178.6 (2)
Cd1^ii—O4—C17—C16	4.0 (2)	C2—C3—C4—C12	−0.7 (3)
N1—Cd1—N2—C10	−179.48 (17)	C3—C4—C5—C6	−179.6 (2)
N1—Cd1—N2—C11	7.21 (12)	C3—C4—C12—N1	−0.1 (3)
N1—Cd1—N3—C13	−111.30 (19)	C3—C4—C12—C11	179.04 (18)
N1—Cd1—N3—C15	53.76 (18)	C4—C5—C6—C7	0.6 (3)
N1—Cd1—O1—C14	−153.17 (12)	C5—C4—C12—N1	−179.32 (18)
N1—C1—C2—C3	0.9 (4)	C5—C4—C12—C11	−0.2 (3)
N2—Cd1—N1—C1	177.42 (18)	C5—C6—C7—C8	179.3 (2)
N2—Cd1—N1—C12	−6.91 (12)	C5—C6—C7—C11	−0.1 (3)
N2—Cd1—N3—C13	−81.66 (18)	C6—C7—C8—C9	−178.3 (2)
N2—Cd1—N3—C15	83.40 (12)	C6—C7—C11—N2	178.54 (17)
N2—Cd1—O1—C14	−82.89 (13)	C6—C7—C11—C12	−0.5 (3)
N2—C11—C12—N1	0.7 (2)	C7—C8—C9—C10	−0.6 (3)
N2—C11—C12—C4	−178.42 (16)	C7—C11—C12—N1	179.82 (16)
N3—Cd1—N1—C1	−151.01 (16)	C7—C11—C12—C4	0.7 (3)
N3—Cd1—N1—C12	24.7 (2)	C8—C7—C11—N2	−0.9 (3)
N3—Cd1—N2—C10	14.57 (16)	C8—C7—C11—C12	−179.94 (17)
N3—Cd1—N2—C11	−158.74 (13)	C8—C9—C10—N2	−0.3 (3)
N3—Cd1—O1—C14	3.47 (12)	C10—N2—C11—C7	0.1 (3)
N3—C15—C16—N4	−0.30 (18)	C10—N2—C11—C12	179.16 (16)
N3—C15—C16—C17	177.49 (17)	C11—C7—C8—C9	1.1 (3)
N4^i—Cd1—N1—C1	−4.04 (17)	C11—N2—C10—C9	0.5 (3)
N4^i—Cd1—N1—C12	171.63 (12)	C12—N1—C1—C2	−1.6 (3)
N4^i—Cd1—N3—C13	102.21 (18)	C12—C4—C5—C6	−0.4 (3)
N4^i—Cd1—N3—C15	−92.73 (12)	C13—N3—C15—C14	176.94 (15)
N4^i—Cd1—O1—C14	106.96 (13)	C13—N3—C15—C16	−0.04 (18)
N4—C16—C17—O4	2.9 (3)	C13—N4—C16—C15	0.52 (18)
N4—C16—C17—O3	−178.01 (15)	C13—N4—C16—C17	−177.60 (15)
O1—Cd1—N1—C1	−96.02 (17)	C14—C15—C16—N4	−176.80 (16)
O1—Cd1—N1—C12	79.65 (13)	C14—C15—C16—C17	1.0 (3)
O1—Cd1—N2—C10	87.49 (16)	C15—N3—C13—N4	0.4 (2)
O1—Cd1—N2—C11	−85.82 (12)	C15—C16—C17—O3	4.4 (3)
O1—Cd1—N3—C13	−170.28 (19)	C15—C16—C17—O4	−174.65 (18)
O1—Cd1—N3—C15	−5.22 (11)	C16—N4—C13—N3	−0.6 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H14···O2	0.86 (3)	1.60 (3)	2.462 (3)	174 (3)