A three-dimensional porous cadmium(II) coordination polymer: poly[[(pyridine-κN)cadmium(II)]-μ₃-imidazole-4,5-dicarboxyl­ato-κ⁶N,O:N′,O′:O′,O′′]

In the title coordination polymer, [Cd(C₅H₂N₂O₄)(C₅H₅N)]_n, the Cd^II atom exists in a penta­gonal–bipyramidal environment that has two N atoms and four O atoms from three different imidazole-4,5-dicarboxyl­ate ligands, and an N atom from a pyridine mol­ecule. The Cd atoms are linked by the imidazole-4,5-dicarboxyl­ate ligands to give rise to a three-dimensional open framework with channels.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.015
• wR factor = 0.039
• Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      57.00 A   3 

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.46
           From the CIF: _reflns_number_total               2687
           Count of symmetry unique reflns         1374
           Completeness (_total/calc)            195.56%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1313
           Fraction of Friedel pairs measured     0.956
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

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); software used to prepare material for publication: SHELXL97.

poly[[(pyridine-κN)cadmium(II)]-µ₃-imidazole-4,5-dicarboxylato- κ⁶N,O:N',O':O',O'']

Crystal data

[Cd(C5H2N2O4)(C5H5N)]	Dx = 1.918 Mg m^−3
Mr = 345.60	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3c	Cell parameters from 16314 reflections
Hall symbol: R 3 -2"c	θ = 3.1–27.5°
a = 21.112 (3) Å	µ = 1.83 mm^−1
c = 13.953 (3) Å	T = 295 K
V = 5385.9 (16) Å^3	Prism, colorless
Z = 18	0.37 × 0.25 × 0.19 mm
F(000) = 3024

Data collection

Rigaku R-AXIS RAPID diffractometer	2687 independent reflections
Radiation source: fine-focus sealed tube	2595 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.015
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.1°
ω scans	h = −27→27
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −27→27
Tmin = 0.582, Tmax = 0.705	l = −18→16
16748 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.015	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.039	w = 1/[σ^2(Fo^2) + (0.0269P)^2 + 1.8634P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.002
2687 reflections	Δρmax = 0.37 e Å^−3
166 parameters	Δρmin = −0.21 e Å^−3
2 restraints	Absolute structure: Flack (1983), 1353 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.003 (19)

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

	x	y	z	Uiso*/Ueq
Cd1	0.077304 (7)	0.412991 (7)	0.615812 (19)	0.03363 (5)
N1	0.11469 (10)	0.34803 (11)	0.53457 (14)	0.0379 (4)
N2	0.17296 (10)	0.29044 (10)	0.48520 (13)	0.0371 (4)
N3	0.19125 (12)	0.46975 (10)	0.69550 (16)	0.0417 (5)
O1	0.15089 (12)	0.20517 (11)	0.32829 (16)	0.0564 (5)
O2	0.07028 (12)	0.22991 (14)	0.26518 (14)	0.0656 (5)
O3	0.00960 (10)	0.30086 (11)	0.31765 (14)	0.0548 (4)
O4	0.00348 (13)	0.36086 (11)	0.44220 (19)	0.0525 (4)
C1	0.16596 (15)	0.33062 (17)	0.55277 (15)	0.0416 (6)
C2	0.11559 (12)	0.23634 (14)	0.33282 (16)	0.0425 (5)
C3	0.12236 (11)	0.28148 (11)	0.41690 (14)	0.0332 (4)
C4	0.08681 (11)	0.31753 (11)	0.44724 (14)	0.0329 (4)
C5	0.02935 (11)	0.32785 (13)	0.40086 (17)	0.0402 (5)
C6	0.19961 (17)	0.45555 (16)	0.7855 (2)	0.0558 (6)
C7	0.26785 (19)	0.4849 (2)	0.8286 (3)	0.0773 (10)
C8	0.32844 (19)	0.5322 (2)	0.7776 (3)	0.0807 (11)
C9	0.32065 (16)	0.54645 (19)	0.6842 (3)	0.0705 (8)
C10	0.25168 (14)	0.51484 (16)	0.64598 (19)	0.0532 (6)
H1	0.1944	0.3454	0.6080	0.050*
H6	0.1583	0.4248	0.8212	0.067*
H7	0.2722	0.4726	0.8912	0.093*
H8	0.3744	0.5545	0.8061	0.097*
H9	0.3613	0.5770	0.6473	0.085*
H10	0.2466	0.5252	0.5826	0.064*
H11	0.045 (2)	0.249 (2)	0.280 (3)	0.098*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03184 (9)	0.03200 (9)	0.04328 (8)	0.02064 (5)	0.00861 (8)	0.00149 (8)
N1	0.0397 (9)	0.0443 (10)	0.0397 (9)	0.0285 (8)	−0.0031 (8)	−0.0064 (8)
N2	0.0373 (9)	0.0443 (10)	0.0391 (9)	0.0274 (8)	−0.0071 (7)	−0.0100 (8)
N3	0.0397 (10)	0.0406 (10)	0.0465 (12)	0.0214 (8)	−0.0010 (9)	−0.0053 (8)
O1	0.0651 (13)	0.0693 (13)	0.0519 (11)	0.0463 (11)	−0.0122 (10)	−0.0258 (10)
O2	0.0709 (13)	0.0951 (16)	0.0480 (10)	0.0545 (12)	−0.0244 (9)	−0.0309 (11)
O3	0.0484 (10)	0.0680 (12)	0.0551 (11)	0.0344 (10)	−0.0158 (8)	−0.0011 (9)
O4	0.0503 (9)	0.0615 (12)	0.0647 (11)	0.0421 (11)	0.0090 (7)	0.0146 (10)
C1	0.0447 (11)	0.0524 (12)	0.0416 (17)	0.0347 (10)	−0.0079 (11)	−0.0128 (13)
C2	0.0390 (11)	0.0485 (13)	0.0412 (11)	0.0227 (10)	−0.0047 (9)	−0.0100 (9)
C3	0.0312 (9)	0.0366 (10)	0.0356 (10)	0.0198 (8)	−0.0017 (7)	−0.0037 (8)
C4	0.0311 (9)	0.0341 (10)	0.0362 (10)	0.0182 (8)	0.0007 (7)	0.0018 (8)
C5	0.0309 (10)	0.0422 (11)	0.0487 (13)	0.0192 (9)	0.0025 (9)	0.0113 (9)
C6	0.0550 (16)	0.0561 (15)	0.0521 (15)	0.0245 (13)	0.0005 (12)	0.0009 (12)
C7	0.071 (2)	0.087 (2)	0.064 (2)	0.0318 (19)	−0.0248 (15)	0.0018 (17)
C8	0.0482 (17)	0.079 (2)	0.101 (3)	0.0217 (16)	−0.0305 (17)	−0.0049 (18)
C9	0.0399 (14)	0.0674 (19)	0.092 (2)	0.0175 (13)	0.0022 (14)	−0.0010 (16)
C10	0.0431 (13)	0.0558 (15)	0.0529 (14)	0.0190 (12)	0.0030 (10)	−0.0007 (11)

Geometric parameters (Å, º)

Cd1—N1	2.2070 (17)	N3—C10	1.340 (3)
Cd1—N2^i	2.2185 (17)	O2—H11	0.84 (5)
Cd1—N3	2.361 (2)	C1—H1	0.9300
Cd1—O1^i	2.525 (2)	C2—C3	1.473 (3)
Cd1—O3^ii	2.3225 (17)	C3—C4	1.376 (3)
Cd1—O4	2.792 (2)	C4—C5	1.484 (3)
Cd1—O4^ii	2.709 (2)	C6—C7	1.389 (4)
O1—C2	1.218 (3)	C6—H6	0.9300
O2—C2	1.302 (3)	C7—C8	1.364 (5)
O3—C5	1.268 (3)	C7—H7	0.9300
O4—C5	1.224 (3)	C8—C9	1.366 (5)
N1—C1	1.330 (3)	C8—H8	0.9300
N1—C4	1.366 (3)	C9—C10	1.370 (4)
N2—C1	1.325 (3)	C9—H9	0.9300
N2—C3	1.372 (3)	C10—H10	0.9300
N3—C6	1.323 (4)
N1—Cd1—N2^i	161.78 (7)	O1—C2—O2	121.5 (2)
N1—Cd1—N3	88.12 (7)	O1—C2—C3	120.2 (2)
N1—Cd1—O1^i	93.46 (7)	O2—C2—C3	118.3 (2)
N1—Cd1—O3^ii	100.63 (7)	O3—C5—C4	116.3 (2)
N2^i—Cd1—N3	98.34 (7)	O4—C5—O3	123.2 (2)
N2^i—Cd1—O1^i	69.71 (6)	O4—C5—C4	120.6 (2)
N2^i—Cd1—O3^ii	86.33 (7)	C1—N1—Cd1	131.83 (15)
N3—Cd1—O1^i	89.47 (8)	C1—N1—C4	104.97 (17)
O3^ii—Cd1—N3	136.81 (8)	C1—N2—Cd1^iii	136.12 (15)
O3^ii—Cd1—O1^i	131.38 (7)	C1—N2—C3	104.71 (17)
O4—Cd1—N1	67.17 (8)	C2—O1—Cd1^iii	111.31 (15)
O4^ii—Cd1—N1	100.45 (8)	C2—O2—H11	113 (3)
O4—Cd1—N2^i	99.68 (6)	C3—N2—Cd1^iii	118.02 (13)
O4^ii—Cd1—N2^i	97.04 (7)	C3—C4—C5	131.23 (19)
O4^ii—Cd1—N3	85.94 (7)	C4—N1—Cd1	123.18 (13)
O4—Cd1—N3	146.68 (6)	C4—C3—C2	134.42 (19)
O4—Cd1—O1^i	70.98 (6)	C5—O3—Cd1^iv	101.53 (15)
O4^ii—Cd1—O1^i	165.24 (7)	C6—N3—Cd1	123.32 (19)
O4—Cd1—O3^ii	72.48 (6)	C6—N3—C10	117.6 (2)
O4^ii—Cd1—O3^ii	50.94 (7)	C6—C7—H7	120.5
O4^ii—Cd1—O4	119.34 (7)	C7—C6—H6	118.8
N1—C1—H1	123.0	C7—C8—C9	119.1 (3)
N1—C4—C3	108.03 (17)	C7—C8—H8	120.4
N1—C4—C5	120.72 (18)	C8—C7—C6	119.0 (3)
N2—C1—N1	114.1 (2)	C8—C7—H7	120.5
N2—C1—H1	123.0	C8—C9—C10	118.6 (3)
N2—C3—C2	117.34 (18)	C8—C9—H9	120.7
N2—C3—C4	108.20 (17)	C9—C8—H8	120.4
N3—C6—C7	122.4 (3)	C9—C10—H10	118.4
N3—C6—H6	118.8	C10—N3—Cd1	118.95 (18)
N3—C10—C9	123.2 (3)	C10—C9—H9	120.7
N3—C10—H10	118.4
Cd1—N1—C1—N2	−179.48 (17)	O1^i—Cd1—N1—C4	−67.05 (19)
Cd1—N1—C4—C3	179.65 (14)	O1^i—Cd1—N3—C6	160.2 (2)
Cd1—N1—C4—C5	1.0 (3)	O1—C2—C3—N2	4.2 (3)
Cd1^iii—N2—C1—N1	167.39 (17)	O1—C2—C3—C4	−173.4 (3)
Cd1^iii—N2—C3—C2	12.2 (3)	O2—C2—C3—N2	−176.9 (2)
Cd1^iii—N2—C3—C4	−169.60 (14)	O2—C2—C3—C4	5.4 (4)
Cd1—N3—C6—C7	174.6 (3)	O3^ii—Cd1—N1—C1	−115.5 (2)
Cd1—N3—C10—C9	−175.5 (3)	O3^ii—Cd1—N1—C4	66.20 (18)
Cd1^iii—O1—C2—O2	165.5 (2)	O3^ii—Cd1—N3—C6	−2.8 (3)
Cd1^iii—O1—C2—C3	−15.7 (3)	O3^ii—Cd1—N3—C10	172.34 (18)
Cd1^iv—O3—C5—O4	−0.9 (3)	O1^i—Cd1—N3—C10	−24.72 (19)
Cd1^iv—O3—C5—C4	179.18 (15)	C1—N1—C4—C3	1.0 (3)
N1—Cd1—N3—C6	−106.3 (2)	C1—N1—C4—C5	−177.7 (2)
N1—Cd1—N3—C10	68.76 (19)	C1—N2—C3—C2	−178.1 (2)
N1—C4—C5—O3	176.3 (2)	C1—N2—C3—C4	0.1 (2)
N1—C4—C5—O4	−3.6 (3)	C2—C3—C4—N1	177.1 (2)
N2^i—Cd1—N1—C1	133.3 (3)	C2—C3—C4—C5	−4.4 (4)
N2^i—Cd1—N1—C4	−45.0 (3)	C3—N2—C1—N1	0.5 (3)
N2^i—Cd1—N3—C6	90.8 (2)	C3—C4—C5—O3	−2.0 (3)
N2^i—Cd1—N3—C10	−94.12 (19)	C3—C4—C5—O4	178.1 (2)
N2—C3—C4—N1	−0.7 (2)	C4—N1—C1—N2	−1.0 (3)
N2—C3—C4—C5	177.8 (2)	C6—N3—C10—C9	−0.1 (4)
N3—Cd1—N1—C1	21.9 (2)	C6—C7—C8—C9	−3.3 (6)
N3—Cd1—N1—C4	−156.40 (18)	C7—C8—C9—C10	2.6 (6)
N3—C6—C7—C8	2.4 (6)	C8—C9—C10—N3	−0.8 (5)
O1^i—Cd1—N1—C1	111.2 (2)	C10—N3—C6—C7	−0.6 (4)

Symmetry codes: (i) −y+1/3, −x+2/3, z+1/6; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, −x+1/3, z−1/6; (iv) −y+1/3, x−y+2/3, z−1/3.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H11···O3	0.84 (5)	1.69 (3)	2.518 (3)	168 (4)