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In the title coordination polymer, [Cd(1,4-BDOA)(C3H4N2)3]n (1,4-BDOA2− is benzene-1,4-dioxy­acetate, C10H8O6), each CdII atom exists in a distorted octahedral coordination sphere, involving three carboxyl O atoms from different 1,4-BDOA2− groups and three N atoms from the imidazole co-ligands. The CdII ions are linked by carboxyl­ate groups into a one-dimensional infinite chain. The Cd...Cd separation within the polymer is 15.009 (2) Å. N—H...O hydrogen bonds help to establish the crystal packing.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804020409/br6164sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804020409/br6164Isup2.hkl
Contains datablock I

CCDC reference: 251612

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.027
  • wR factor = 0.064
  • Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-poly[[tris(1H-imidazole-κN3)cadmium(II)]-µ-benzene-1,4-dioxyacetato- κ3O,O':O''] top
Crystal data top
[Cd(C10H8O6)(C3H4N2)3]Z = 2
Mr = 540.82F(000) = 544
Triclinic, P1Dx = 1.666 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.7036 (15) ÅCell parameters from 10113 reflections
b = 9.962 (2) Åθ = 3.2–27.5°
c = 14.548 (3) ŵ = 1.06 mm1
α = 82.60 (3)°T = 293 K
β = 78.23 (3)°Prism, colorless
γ = 82.77 (3)°0.38 × 0.25 × 0.19 mm
V = 1078.2 (4) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4743 independent reflections
Radiation source: fine-focus sealed tube4356 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 99
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1212
Tmin = 0.688, Tmax = 0.824l = 1818
10115 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064H-atom parameters not refined
S = 1.06 w = 1/[σ2(Fo2) + (0.0343P)2 + 0.5293P]
where P = (Fo2 + 2Fc2)/3
4743 reflections(Δ/σ)max = 0.001
289 parametersΔρmax = 0.66 e Å3
0 restraintsΔρmin = 0.39 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.58165 (2)0.685571 (15)0.684529 (11)0.03097 (6)
N10.7949 (3)0.7011 (2)0.76706 (14)0.0380 (4)
N21.0447 (3)0.7257 (2)0.80933 (18)0.0493 (5)
N30.3877 (3)0.7940 (2)0.59612 (14)0.0382 (4)
N40.2452 (3)0.9682 (2)0.52503 (15)0.0456 (5)
N50.4852 (3)0.48673 (19)0.76108 (14)0.0391 (4)
N60.4696 (3)0.2677 (2)0.79527 (16)0.0482 (5)
O10.3868 (2)0.78933 (16)0.80744 (11)0.0352 (3)
O20.4851 (3)0.99233 (18)0.78491 (14)0.0551 (5)
O30.2410 (3)0.80880 (19)0.98188 (12)0.0587 (6)
O40.8030 (2)0.76229 (17)0.54441 (11)0.0432 (4)
O50.7219 (3)0.55547 (18)0.55340 (13)0.0501 (5)
O60.9221 (3)0.77175 (17)0.35938 (12)0.0496 (5)
C10.9618 (3)0.7266 (3)0.73688 (19)0.0439 (6)
C20.9267 (4)0.6981 (3)0.8900 (2)0.0501 (6)
C30.7724 (3)0.6828 (3)0.86367 (18)0.0441 (6)
C40.3360 (3)0.9259 (2)0.59382 (17)0.0410 (5)
C50.2369 (4)0.8579 (3)0.4801 (2)0.0530 (7)
C60.3247 (4)0.7510 (3)0.52429 (18)0.0447 (6)
C70.5254 (4)0.3669 (2)0.72947 (18)0.0447 (6)
C80.3905 (4)0.3271 (3)0.8744 (2)0.0533 (7)
C90.4004 (4)0.4622 (3)0.85334 (18)0.0465 (6)
C100.4026 (3)0.9017 (2)0.83343 (16)0.0331 (4)
C110.3122 (4)0.9281 (2)0.93360 (17)0.0405 (5)
C120.1632 (3)0.8068 (2)1.07599 (16)0.0394 (5)
C130.1333 (4)0.9170 (3)1.12811 (18)0.0470 (6)
C140.0523 (4)0.9010 (3)1.22258 (18)0.0485 (6)
C150.7955 (3)0.6559 (2)0.50877 (16)0.0387 (5)
C160.8765 (4)0.6432 (2)0.40589 (17)0.0428 (5)
C171.0011 (3)0.7769 (2)0.26523 (15)0.0374 (5)
C181.0325 (4)0.6664 (2)0.21279 (17)0.0454 (6)
C191.1135 (4)0.6834 (3)0.11864 (18)0.0486 (6)
H11.01490.74300.67370.053*
H20.94730.69110.95130.060*
H30.66720.66300.90470.053*
H40.36010.98200.63510.049*
H50.18160.85650.42910.064*
H60.34010.66210.50850.054*
H70.58550.35300.66860.054*
H80.33940.28310.93200.064*
H90.35680.52790.89460.056*
H11A0.39800.95460.96650.049*
H11B0.21741.00190.93180.049*
H130.16721.00141.10000.056*
H140.03240.97511.25760.058*
H16A0.98220.57840.40130.051*
H16B0.79180.60970.37560.051*
H180.99940.58180.24070.055*
H191.13450.60930.08360.058*
H201.15390.74010.80530.059*
H210.20011.05000.51140.055*
H220.48140.18220.78890.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03222 (9)0.03173 (9)0.02754 (8)0.00332 (6)0.00313 (6)0.00190 (5)
N10.0332 (10)0.0416 (10)0.0398 (11)0.0072 (8)0.0063 (8)0.0040 (8)
N20.0338 (11)0.0455 (12)0.0728 (16)0.0089 (9)0.0164 (10)0.0070 (11)
N30.0427 (11)0.0386 (10)0.0326 (10)0.0000 (8)0.0073 (8)0.0051 (8)
N40.0499 (12)0.0405 (11)0.0457 (12)0.0017 (9)0.0151 (10)0.0010 (9)
N50.0473 (11)0.0320 (9)0.0361 (10)0.0085 (8)0.0029 (8)0.0010 (8)
N60.0595 (14)0.0322 (10)0.0524 (13)0.0112 (10)0.0074 (10)0.0015 (9)
O10.0343 (8)0.0365 (8)0.0355 (8)0.0078 (6)0.0010 (6)0.0118 (6)
O20.0733 (13)0.0409 (9)0.0483 (11)0.0230 (9)0.0059 (9)0.0055 (8)
O30.0962 (16)0.0463 (10)0.0313 (9)0.0282 (10)0.0097 (9)0.0110 (7)
O40.0519 (10)0.0446 (9)0.0302 (8)0.0037 (8)0.0029 (7)0.0027 (7)
O50.0628 (12)0.0398 (9)0.0388 (9)0.0054 (8)0.0083 (8)0.0001 (7)
O60.0757 (13)0.0395 (9)0.0269 (8)0.0046 (9)0.0046 (8)0.0031 (7)
C10.0347 (12)0.0433 (13)0.0513 (15)0.0065 (10)0.0019 (10)0.0041 (11)
C20.0506 (15)0.0544 (15)0.0509 (16)0.0065 (12)0.0223 (12)0.0046 (12)
C30.0406 (13)0.0545 (15)0.0384 (13)0.0103 (11)0.0084 (10)0.0029 (11)
C40.0454 (13)0.0376 (12)0.0414 (13)0.0025 (10)0.0115 (10)0.0049 (10)
C50.0617 (17)0.0594 (16)0.0418 (14)0.0008 (14)0.0208 (13)0.0076 (12)
C60.0538 (15)0.0448 (13)0.0379 (13)0.0031 (11)0.0117 (11)0.0106 (10)
C70.0568 (15)0.0362 (12)0.0393 (13)0.0072 (11)0.0029 (11)0.0050 (10)
C80.0617 (17)0.0468 (14)0.0444 (15)0.0118 (13)0.0041 (12)0.0047 (11)
C90.0500 (14)0.0435 (13)0.0401 (13)0.0041 (11)0.0038 (11)0.0032 (10)
C100.0320 (11)0.0333 (11)0.0337 (11)0.0026 (9)0.0049 (8)0.0057 (8)
C110.0504 (14)0.0355 (11)0.0357 (12)0.0118 (10)0.0012 (10)0.0088 (9)
C120.0496 (14)0.0415 (12)0.0265 (11)0.0080 (10)0.0026 (9)0.0051 (9)
C130.0677 (17)0.0347 (12)0.0353 (13)0.0107 (12)0.0012 (11)0.0040 (9)
C140.0727 (18)0.0352 (12)0.0345 (13)0.0042 (12)0.0004 (12)0.0106 (9)
C150.0379 (12)0.0415 (12)0.0310 (11)0.0058 (10)0.0019 (9)0.0001 (9)
C160.0536 (15)0.0389 (12)0.0315 (12)0.0027 (11)0.0000 (10)0.0019 (9)
C170.0444 (13)0.0399 (12)0.0259 (10)0.0012 (10)0.0039 (9)0.0035 (9)
C180.0666 (17)0.0346 (12)0.0334 (12)0.0093 (11)0.0046 (11)0.0013 (9)
C190.0754 (18)0.0380 (12)0.0321 (12)0.0108 (12)0.0024 (12)0.0108 (10)
Geometric parameters (Å, º) top
Cd1—N12.254 (2)C2—C31.352 (4)
Cd1—N32.252 (2)C2—H20.9300
Cd1—N52.276 (2)C3—H30.9300
Cd1—O12.347 (2)C4—H40.9300
Cd1—O42.481 (2)C5—C61.351 (4)
Cd1—O52.435 (2)C5—H50.9300
O1—C101.254 (3)C6—H60.9300
O2—C101.231 (3)C7—H70.9300
O4—C151.251 (3)C8—C91.349 (4)
O5—C151.253 (3)C8—H80.9300
N1—C11.316 (3)C9—H90.9300
N1—C31.372 (3)C10—C111.522 (3)
N2—C11.338 (3)C11—H11A0.9700
N2—C21.351 (4)C11—H11B0.9700
N2—H200.8600C12—C131.383 (3)
N3—C41.322 (3)C12—C19i1.367 (3)
N3—C61.373 (3)C13—C141.386 (3)
N4—C41.331 (3)C13—H130.9300
N4—C51.363 (4)C14—C17i1.376 (3)
N4—H210.8600C14—H140.9300
N5—C71.312 (3)C15—C161.514 (3)
N5—C91.374 (3)C16—H16A0.9700
N6—C71.332 (3)C16—H16B0.9700
N6—C81.358 (4)C17—C14ii1.376 (3)
N6—H220.8600C17—C181.387 (3)
O3—C111.414 (3)C18—C191.383 (4)
O3—C121.377 (3)C18—H180.9300
O6—C161.420 (3)C19—C12ii1.367 (3)
O6—C171.378 (3)C19—H190.9300
C1—H10.9300
N1—Cd1—N597.91 (8)C2—C3—H3125.2
N1—Cd1—O185.10 (7)C3—N1—Cd1124.73 (15)
N1—Cd1—O485.13 (7)C3—C2—H2126.9
N1—Cd1—O5106.68 (7)C4—N3—Cd1123.61 (16)
N3—Cd1—N1147.74 (7)C4—N3—C6105.3 (2)
N3—Cd1—N5111.19 (8)C4—N4—C5107.4 (2)
N3—Cd1—O183.63 (7)C4—N4—H21126.3
N3—Cd1—O482.26 (7)C5—N4—H21126.3
N3—Cd1—O589.19 (7)C5—C6—N3109.4 (2)
N5—Cd1—O185.53 (7)C5—C6—H6125.3
N5—Cd1—O4138.38 (7)C6—N3—Cd1130.09 (17)
N5—Cd1—O586.62 (7)C6—C5—N4106.5 (2)
O1—Cd1—O4135.96 (6)C6—C5—H5126.8
O1—Cd1—O5166.66 (6)C7—N5—Cd1125.69 (16)
O5—Cd1—O453.35 (6)C7—N5—C9105.6 (2)
N1—C1—N2110.9 (2)C7—N6—C8107.0 (2)
N1—C1—H1124.5C7—N6—H22126.5
N1—C3—H3125.2C8—N6—H22126.5
N2—C1—H1124.5C8—C9—N5108.9 (2)
N2—C2—C3106.1 (2)C8—C9—H9125.6
N2—C2—H2126.9C9—N5—Cd1127.93 (17)
N3—C4—N4111.5 (2)C9—C8—N6106.9 (2)
N3—C4—H4124.3C9—C8—H8126.6
N3—C6—H6125.3C10—O1—Cd1125.07 (14)
N4—C4—H4124.3C10—C11—H11A109.8
N4—C5—H5126.8C10—C11—H11B109.8
N5—C7—N6111.6 (2)C12—O3—C11119.36 (18)
N5—C7—H7124.2C12—C13—C14119.6 (2)
N5—C9—H9125.6C12—C13—H13120.2
N6—C7—H7124.2C12ii—C19—C18121.4 (2)
N6—C8—H8126.6C12ii—C19—H19119.3
O1—C10—C11117.16 (19)C13—C14—H14119.5
O2—C10—O1125.6 (2)C14—C13—H13120.2
O2—C10—C11117.2 (2)C14ii—C17—O6116.3 (2)
O3—C11—C10109.46 (18)C14ii—C17—C18119.3 (2)
O3—C11—H11A109.8C15—O4—Cd189.75 (14)
O3—C11—H11B109.8C15—O5—Cd191.83 (14)
O3—C12—C13125.6 (2)C15—C16—H16A109.7
O4—C15—O5123.7 (2)C15—C16—H16B109.7
O4—C15—C16120.3 (2)C17—O6—C16117.20 (18)
O5—C15—C16116.0 (2)C17i—C14—C13120.9 (2)
O6—C16—C15110.0 (2)C17i—C14—H14119.5
O6—C16—H16A109.7C17—C18—H18120.3
O6—C16—H16B109.7C18—C19—H19119.3
O6—C17—C18124.4 (2)C19i—C12—O3115.0 (2)
C1—N1—Cd1129.80 (18)C19i—C12—C13119.4 (2)
C1—N1—C3105.5 (2)C19—C18—C17119.4 (2)
C1—N2—C2107.9 (2)C19—C18—H18120.3
C1—N2—H20126.0H11A—C11—H11B108.2
C2—N2—H20126.0H16A—C16—H16B108.2
C2—C3—N1109.5 (2)
Cd1—N1—C1—N2179.47 (16)O1—C10—C11—O36.2 (3)
Cd1—N1—C3—C2179.50 (18)O2—C10—C11—O3173.7 (2)
Cd1—N3—C4—N4169.66 (16)O3—C12—C13—C14179.6 (3)
Cd1—N3—C6—C5168.76 (19)O4—Cd1—N1—C16.4 (2)
Cd1—N5—C7—N6171.33 (17)O4—Cd1—N1—C3174.5 (2)
Cd1—N5—C9—C8170.79 (19)O4—Cd1—N3—C485.80 (19)
Cd1—O1—C10—O222.6 (3)O4—Cd1—N3—C681.3 (2)
Cd1—O1—C10—C11157.32 (16)O4—Cd1—N5—C710.6 (3)
Cd1—O4—C15—O512.0 (3)O4—Cd1—N5—C9157.75 (19)
Cd1—O4—C15—C16167.4 (2)O4—Cd1—O1—C1020.9 (2)
Cd1—O5—C15—O412.3 (3)O4—Cd1—O5—C156.37 (14)
Cd1—O5—C15—C16167.18 (19)O4—C15—C16—O611.3 (3)
N1—Cd1—N3—C417.9 (3)O5—Cd1—N1—C143.0 (2)
N1—Cd1—N3—C6149.3 (2)O5—Cd1—N1—C3136.14 (19)
N1—Cd1—N5—C7102.2 (2)O5—Cd1—N3—C4138.89 (19)
N1—Cd1—N5—C966.2 (2)O5—Cd1—N3—C628.2 (2)
N1—Cd1—O1—C1056.91 (18)O5—Cd1—N5—C74.2 (2)
N1—Cd1—O4—C15121.36 (15)O5—Cd1—N5—C9172.6 (2)
N1—Cd1—O5—C1576.89 (16)O5—Cd1—O1—C10150.6 (2)
N2—C2—C3—N10.1 (3)O5—Cd1—O4—C156.37 (13)
N3—Cd1—N1—C173.5 (3)O5—C15—C16—O6168.2 (2)
N3—Cd1—N1—C3107.3 (2)O6—C17—C18—C19179.8 (3)
N3—Cd1—N5—C792.0 (2)C1—N1—C3—C20.2 (3)
N3—Cd1—N5—C999.6 (2)C1—N2—C2—C30.0 (3)
N3—Cd1—O1—C1092.81 (19)C2—N2—C1—N10.1 (3)
N3—Cd1—O4—C1588.41 (15)C3—N1—C1—N20.2 (3)
N3—Cd1—O5—C1574.58 (16)C4—N3—C6—C50.2 (3)
N4—C5—C6—N30.1 (3)C4—N4—C5—C60.0 (3)
N5—Cd1—N1—C1131.8 (2)C5—N4—C4—N30.1 (3)
N5—Cd1—N1—C347.3 (2)C6—N3—C4—N40.2 (3)
N5—Cd1—N3—C4135.05 (19)C7—N5—C9—C80.6 (3)
N5—Cd1—N3—C657.8 (2)C7—N6—C8—C90.4 (3)
N5—Cd1—O1—C10155.26 (19)C8—N6—C7—N50.8 (3)
N5—Cd1—O4—C1524.94 (19)C9—N5—C7—N60.8 (3)
N5—Cd1—O5—C15174.14 (16)C11—O3—C12—C135.9 (4)
N6—C8—C9—N50.1 (3)C11—O3—C12—C19i174.2 (3)
O1—Cd1—N1—C1143.4 (2)C12—O3—C11—C10175.7 (2)
O1—Cd1—N1—C337.5 (2)C12—C13—C14—C17i0.1 (5)
O1—Cd1—N3—C452.37 (19)C14ii—C17—C18—C190.4 (4)
O1—Cd1—N3—C6140.5 (2)C16—O6—C17—C14ii176.9 (2)
O1—Cd1—N5—C7173.4 (2)C16—O6—C17—C182.4 (4)
O1—Cd1—N5—C918.2 (2)C17—O6—C16—C15178.7 (2)
O1—Cd1—O4—C15160.85 (13)C17—C18—C19—C12ii0.1 (5)
O1—Cd1—O5—C15131.9 (2)C19i—C12—C13—C140.4 (4)
Symmetry codes: (i) x1, y, z+1; (ii) x+1, y, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H20···O1iii0.861.932.781 (3)173
N4—H21···O4iv0.861.942.752 (3)157
N6—H22···O2v0.861.902.753 (3)174
Symmetry codes: (iii) x+1, y, z; (iv) x+1, y+2, z+1; (v) x, y1, z.
 

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