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In the title coordination polymer, [Cd(C5H2N2O4)(C5H5N)]n, the CdII 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045569/ng2143sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045569/ng2143Isup2.hkl
Contains datablock I

CCDC reference: 270976

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 top

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''] top
Crystal data top
[Cd(C5H2N2O4)(C5H5N)]Dx = 1.918 Mg m3
Mr = 345.60Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3cCell parameters from 16314 reflections
Hall symbol: R 3 -2"cθ = 3.1–27.5°
a = 21.112 (3) ŵ = 1.83 mm1
c = 13.953 (3) ÅT = 295 K
V = 5385.9 (16) Å3Prism, colorless
Z = 180.37 × 0.25 × 0.19 mm
F(000) = 3024
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2687 independent reflections
Radiation source: fine-focus sealed tube2595 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.015
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 2727
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2727
Tmin = 0.582, Tmax = 0.705l = 1816
16748 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.015H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.039 w = 1/[σ2(Fo2) + (0.0269P)2 + 1.8634P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.002
2687 reflectionsΔρmax = 0.37 e Å3
166 parametersΔρmin = 0.21 e Å3
2 restraintsAbsolute structure: Flack (1983), 1353 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.003 (19)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.077304 (7)0.412991 (7)0.615812 (19)0.03363 (5)
N10.11469 (10)0.34803 (11)0.53457 (14)0.0379 (4)
N20.17296 (10)0.29044 (10)0.48520 (13)0.0371 (4)
N30.19125 (12)0.46975 (10)0.69550 (16)0.0417 (5)
O10.15089 (12)0.20517 (11)0.32829 (16)0.0564 (5)
O20.07028 (12)0.22991 (14)0.26518 (14)0.0656 (5)
O30.00960 (10)0.30086 (11)0.31765 (14)0.0548 (4)
O40.00348 (13)0.36086 (11)0.44220 (19)0.0525 (4)
C10.16596 (15)0.33062 (17)0.55277 (15)0.0416 (6)
C20.11559 (12)0.23634 (14)0.33282 (16)0.0425 (5)
C30.12236 (11)0.28148 (11)0.41690 (14)0.0332 (4)
C40.08681 (11)0.31753 (11)0.44724 (14)0.0329 (4)
C50.02935 (11)0.32785 (13)0.40086 (17)0.0402 (5)
C60.19961 (17)0.45555 (16)0.7855 (2)0.0558 (6)
C70.26785 (19)0.4849 (2)0.8286 (3)0.0773 (10)
C80.32844 (19)0.5322 (2)0.7776 (3)0.0807 (11)
C90.32065 (16)0.54645 (19)0.6842 (3)0.0705 (8)
C100.25168 (14)0.51484 (16)0.64598 (19)0.0532 (6)
H10.19440.34540.60800.050*
H60.15830.42480.82120.067*
H70.27220.47260.89120.093*
H80.37440.55450.80610.097*
H90.36130.57700.64730.085*
H100.24660.52520.58260.064*
H110.045 (2)0.249 (2)0.280 (3)0.098*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03184 (9)0.03200 (9)0.04328 (8)0.02064 (5)0.00861 (8)0.00149 (8)
N10.0397 (9)0.0443 (10)0.0397 (9)0.0285 (8)0.0031 (8)0.0064 (8)
N20.0373 (9)0.0443 (10)0.0391 (9)0.0274 (8)0.0071 (7)0.0100 (8)
N30.0397 (10)0.0406 (10)0.0465 (12)0.0214 (8)0.0010 (9)0.0053 (8)
O10.0651 (13)0.0693 (13)0.0519 (11)0.0463 (11)0.0122 (10)0.0258 (10)
O20.0709 (13)0.0951 (16)0.0480 (10)0.0545 (12)0.0244 (9)0.0309 (11)
O30.0484 (10)0.0680 (12)0.0551 (11)0.0344 (10)0.0158 (8)0.0011 (9)
O40.0503 (9)0.0615 (12)0.0647 (11)0.0421 (11)0.0090 (7)0.0146 (10)
C10.0447 (11)0.0524 (12)0.0416 (17)0.0347 (10)0.0079 (11)0.0128 (13)
C20.0390 (11)0.0485 (13)0.0412 (11)0.0227 (10)0.0047 (9)0.0100 (9)
C30.0312 (9)0.0366 (10)0.0356 (10)0.0198 (8)0.0017 (7)0.0037 (8)
C40.0311 (9)0.0341 (10)0.0362 (10)0.0182 (8)0.0007 (7)0.0018 (8)
C50.0309 (10)0.0422 (11)0.0487 (13)0.0192 (9)0.0025 (9)0.0113 (9)
C60.0550 (16)0.0561 (15)0.0521 (15)0.0245 (13)0.0005 (12)0.0009 (12)
C70.071 (2)0.087 (2)0.064 (2)0.0318 (19)0.0248 (15)0.0018 (17)
C80.0482 (17)0.079 (2)0.101 (3)0.0217 (16)0.0305 (17)0.0049 (18)
C90.0399 (14)0.0674 (19)0.092 (2)0.0175 (13)0.0022 (14)0.0010 (16)
C100.0431 (13)0.0558 (15)0.0529 (14)0.0190 (12)0.0030 (10)0.0007 (11)
Geometric parameters (Å, º) top
Cd1—N12.2070 (17)N3—C101.340 (3)
Cd1—N2i2.2185 (17)O2—H110.84 (5)
Cd1—N32.361 (2)C1—H10.9300
Cd1—O1i2.525 (2)C2—C31.473 (3)
Cd1—O3ii2.3225 (17)C3—C41.376 (3)
Cd1—O42.792 (2)C4—C51.484 (3)
Cd1—O4ii2.709 (2)C6—C71.389 (4)
O1—C21.218 (3)C6—H60.9300
O2—C21.302 (3)C7—C81.364 (5)
O3—C51.268 (3)C7—H70.9300
O4—C51.224 (3)C8—C91.366 (5)
N1—C11.330 (3)C8—H80.9300
N1—C41.366 (3)C9—C101.370 (4)
N2—C11.325 (3)C9—H90.9300
N2—C31.372 (3)C10—H100.9300
N3—C61.323 (4)
N1—Cd1—N2i161.78 (7)O1—C2—O2121.5 (2)
N1—Cd1—N388.12 (7)O1—C2—C3120.2 (2)
N1—Cd1—O1i93.46 (7)O2—C2—C3118.3 (2)
N1—Cd1—O3ii100.63 (7)O3—C5—C4116.3 (2)
N2i—Cd1—N398.34 (7)O4—C5—O3123.2 (2)
N2i—Cd1—O1i69.71 (6)O4—C5—C4120.6 (2)
N2i—Cd1—O3ii86.33 (7)C1—N1—Cd1131.83 (15)
N3—Cd1—O1i89.47 (8)C1—N1—C4104.97 (17)
O3ii—Cd1—N3136.81 (8)C1—N2—Cd1iii136.12 (15)
O3ii—Cd1—O1i131.38 (7)C1—N2—C3104.71 (17)
O4—Cd1—N167.17 (8)C2—O1—Cd1iii111.31 (15)
O4ii—Cd1—N1100.45 (8)C2—O2—H11113 (3)
O4—Cd1—N2i99.68 (6)C3—N2—Cd1iii118.02 (13)
O4ii—Cd1—N2i97.04 (7)C3—C4—C5131.23 (19)
O4ii—Cd1—N385.94 (7)C4—N1—Cd1123.18 (13)
O4—Cd1—N3146.68 (6)C4—C3—C2134.42 (19)
O4—Cd1—O1i70.98 (6)C5—O3—Cd1iv101.53 (15)
O4ii—Cd1—O1i165.24 (7)C6—N3—Cd1123.32 (19)
O4—Cd1—O3ii72.48 (6)C6—N3—C10117.6 (2)
O4ii—Cd1—O3ii50.94 (7)C6—C7—H7120.5
O4ii—Cd1—O4119.34 (7)C7—C6—H6118.8
N1—C1—H1123.0C7—C8—C9119.1 (3)
N1—C4—C3108.03 (17)C7—C8—H8120.4
N1—C4—C5120.72 (18)C8—C7—C6119.0 (3)
N2—C1—N1114.1 (2)C8—C7—H7120.5
N2—C1—H1123.0C8—C9—C10118.6 (3)
N2—C3—C2117.34 (18)C8—C9—H9120.7
N2—C3—C4108.20 (17)C9—C8—H8120.4
N3—C6—C7122.4 (3)C9—C10—H10118.4
N3—C6—H6118.8C10—N3—Cd1118.95 (18)
N3—C10—C9123.2 (3)C10—C9—H9120.7
N3—C10—H10118.4
Cd1—N1—C1—N2179.48 (17)O1i—Cd1—N1—C467.05 (19)
Cd1—N1—C4—C3179.65 (14)O1i—Cd1—N3—C6160.2 (2)
Cd1—N1—C4—C51.0 (3)O1—C2—C3—N24.2 (3)
Cd1iii—N2—C1—N1167.39 (17)O1—C2—C3—C4173.4 (3)
Cd1iii—N2—C3—C212.2 (3)O2—C2—C3—N2176.9 (2)
Cd1iii—N2—C3—C4169.60 (14)O2—C2—C3—C45.4 (4)
Cd1—N3—C6—C7174.6 (3)O3ii—Cd1—N1—C1115.5 (2)
Cd1—N3—C10—C9175.5 (3)O3ii—Cd1—N1—C466.20 (18)
Cd1iii—O1—C2—O2165.5 (2)O3ii—Cd1—N3—C62.8 (3)
Cd1iii—O1—C2—C315.7 (3)O3ii—Cd1—N3—C10172.34 (18)
Cd1iv—O3—C5—O40.9 (3)O1i—Cd1—N3—C1024.72 (19)
Cd1iv—O3—C5—C4179.18 (15)C1—N1—C4—C31.0 (3)
N1—Cd1—N3—C6106.3 (2)C1—N1—C4—C5177.7 (2)
N1—Cd1—N3—C1068.76 (19)C1—N2—C3—C2178.1 (2)
N1—C4—C5—O3176.3 (2)C1—N2—C3—C40.1 (2)
N1—C4—C5—O43.6 (3)C2—C3—C4—N1177.1 (2)
N2i—Cd1—N1—C1133.3 (3)C2—C3—C4—C54.4 (4)
N2i—Cd1—N1—C445.0 (3)C3—N2—C1—N10.5 (3)
N2i—Cd1—N3—C690.8 (2)C3—C4—C5—O32.0 (3)
N2i—Cd1—N3—C1094.12 (19)C3—C4—C5—O4178.1 (2)
N2—C3—C4—N10.7 (2)C4—N1—C1—N21.0 (3)
N2—C3—C4—C5177.8 (2)C6—N3—C10—C90.1 (4)
N3—Cd1—N1—C121.9 (2)C6—C7—C8—C93.3 (6)
N3—Cd1—N1—C4156.40 (18)C7—C8—C9—C102.6 (6)
N3—C6—C7—C82.4 (6)C8—C9—C10—N30.8 (5)
O1i—Cd1—N1—C1111.2 (2)C10—N3—C6—C70.6 (4)
Symmetry codes: (i) y+1/3, x+2/3, z+1/6; (ii) x+y1/3, x+1/3, z+1/3; (iii) y+2/3, x+1/3, z1/6; (iv) y+1/3, xy+2/3, z1/3.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H11···O30.84 (5)1.69 (3)2.518 (3)168 (4)
 

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