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The benzene-1,2,4-tricarboxyl­ate trianion in the polymeric title compound, [Cd3(C9H3O6)2(C10H8N2)2(H2O)2]n, uses the carboxyl­ate groups in the 1,2-positions to chelate to a bipyridine-chelated Cd atom, which is simultaneously chelated by the 4-CO2 group of an adjacent trianion. The O atoms of the 1,2-CO2 groups that are not involved in chelation to the first Cd atom are each bonded to water-coordinated Cd atoms that lie on centres of inversion. The trianion links the Cd atoms to form a three-dimensional network structure, which is further consolidated by hydrogen bonds involving the water molecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804032520/bt6564sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804032520/bt6564Isup2.hkl
Contains datablock I

CCDC reference: 262263

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.023
  • wR factor = 0.091
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.594 0.840 Tmin' and Tmax expected: 0.831 0.835 RR' = 0.711 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.71 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.23 Ratio PLAT731_ALERT_1_B Bond Calc 0.85(7), Rep 0.850(10) ...... 7.00 su-Rat O1W -H1W1 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(7), Rep 0.850(10) ...... 7.00 su-Rat O1W -H1# 1.555 1.555
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.79 Ratio PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H1W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H2# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.79(7), Rep 1.79(2) ...... 3.50 su-Rat H1# -O2 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.00(5), Rep 2.00(2) ...... 2.50 su-Rat H2# -O6 1.555 2.667
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 7 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 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

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.

diaquabis(µ4-benzene-1,2,4-tricarboxylato)bis(2,2'-bipyridine)tricadmium(II) top
Crystal data top
[Cd3(C9H3O6)2(C10H8N2)2(H2O)2]Z = 1
Mr = 1099.83F(000) = 538
Triclinic, P1Dx = 1.994 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.683 (4) ÅCell parameters from 8585 reflections
b = 11.341 (8) Åθ = 3.1–27.5°
c = 11.344 (5) ŵ = 1.80 mm1
α = 82.12 (2)°T = 295 K
β = 71.01 (2)°Block, colourless
γ = 79.56 (3)°0.1 × 0.1 × 0.1 mm
V = 916.0 (9) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4131 independent reflections
Radiation source: fine-focus sealed tube3756 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.015
ω scansθmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 79
Tmin = 0.594, Tmax = 0.840k = 1414
9039 measured reflectionsl = 1414
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)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.091H atoms treated by a mixture of independent and constrained refinement
S = 1.29 w = 1/[σ2(Fo2) + (0.0511P)2 + 0.4079P]
where P = (Fo2 + 2Fc2)/3
4131 reflections(Δ/σ)max = 0.001
276 parametersΔρmax = 0.52 e Å3
2 restraintsΔρmin = 0.62 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.50000.50000.50000.02166 (9)
Cd20.82745 (3)0.73114 (2)0.71104 (2)0.02534 (9)
O10.6302 (3)0.4291 (2)0.6617 (2)0.0288 (5)
O20.6246 (3)0.6079 (2)0.7234 (2)0.0321 (5)
O31.0384 (3)0.5773 (2)0.6139 (2)0.0332 (5)
O41.2512 (3)0.4193 (2)0.6261 (2)0.0299 (5)
O51.2060 (3)0.2927 (2)1.0722 (2)0.0367 (6)
O60.9342 (3)0.2607 (2)1.2042 (2)0.0365 (5)
O1W0.3916 (3)0.6806 (2)0.5939 (2)0.0290 (5)
N10.8826 (4)0.8370 (2)0.5175 (3)0.0300 (6)
N20.6263 (4)0.9130 (3)0.7299 (3)0.0332 (6)
C11.0048 (5)0.7931 (3)0.4140 (3)0.0377 (8)
C21.0384 (6)0.8579 (4)0.2986 (4)0.0421 (8)
C30.9421 (6)0.9716 (4)0.2901 (4)0.0442 (9)
C40.8144 (6)1.0173 (3)0.3968 (4)0.0385 (8)
C50.7854 (5)0.9476 (3)0.5099 (3)0.0274 (6)
C60.6505 (5)0.9910 (3)0.6280 (3)0.0296 (7)
C70.5547 (6)1.1079 (3)0.6344 (4)0.0424 (9)
C80.4354 (7)1.1437 (4)0.7464 (5)0.054 (11)
C90.4089 (7)1.0629 (4)0.8513 (4)0.0538 (11)
C100.5070 (6)0.9486 (4)0.8387 (4)0.0454 (9)
C110.7764 (4)0.4352 (3)0.8144 (3)0.0202 (5)
C120.9688 (4)0.4311 (2)0.7883 (3)0.0196 (5)
C131.0500 (4)0.3806 (3)0.8803 (3)0.0220 (5)
C140.9441 (4)0.3348 (3)0.9960 (3)0.0235 (6)
C150.7553 (5)0.3350 (3)1.0190 (3)0.0289 (7)
C160.6737 (4)0.3840 (3)0.9286 (3)0.0280 (6)
C170.6720 (4)0.4944 (3)0.7234 (3)0.0226 (6)
C181.0935 (4)0.4801 (3)0.6665 (3)0.0213 (5)
C191.0351 (5)0.2923 (3)1.0961 (3)0.0254 (6)
H1W10.473 (8)0.670 (7)0.632 (6)0.11 (3)*
H1W20.293 (5)0.689 (6)0.655 (4)0.08 (2)*
H11.06970.71600.41990.045*
H21.12450.82510.22800.050*
H30.96261.01730.21360.053*
H40.74851.09430.39270.046*
H70.57181.16110.56290.051*
H80.37251.22200.75190.065*
H90.32721.08510.92820.065*
H100.48960.89360.90880.055*
H131.17730.37750.86400.026*
H150.68420.30211.09530.035*
H160.54750.38280.94410.034*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02258 (16)0.02335 (16)0.01827 (15)0.00377 (11)0.00646 (12)0.00179 (11)
Cd20.02959 (14)0.02097 (13)0.02633 (14)0.00167 (9)0.01411 (10)0.00152 (8)
O10.0334 (12)0.0296 (12)0.0289 (11)0.0019 (9)0.0188 (10)0.0017 (9)
O20.0307 (11)0.0267 (11)0.0440 (13)0.0019 (9)0.0226 (11)0.0004 (10)
O30.0332 (12)0.0265 (11)0.0289 (11)0.0050 (9)0.0039 (10)0.0075 (9)
O40.0214 (10)0.0278 (11)0.0299 (11)0.0017 (8)0.0005 (9)0.0056 (9)
O50.0300 (12)0.0533 (16)0.0270 (11)0.0010 (11)0.0143 (10)0.0035 (10)
O60.0364 (13)0.0456 (15)0.0248 (11)0.0043 (11)0.0119 (10)0.0093 (10)
O1W0.0248 (11)0.0264 (11)0.0339 (12)0.0006 (9)0.0096 (10)0.0005 (9)
N10.0393 (15)0.0203 (12)0.0290 (13)0.0020 (11)0.0130 (12)0.0002 (10)
N20.0399 (16)0.0258 (14)0.0330 (14)0.0052 (11)0.0157 (13)0.0019 (11)
C10.047 (2)0.0262 (16)0.0354 (18)0.0042 (14)0.0122 (16)0.0022 (13)
C20.054 (2)0.0374 (19)0.0306 (17)0.0043 (16)0.0081 (16)0.0031 (14)
C30.065 (3)0.0347 (19)0.0314 (18)0.0117 (17)0.0148 (18)0.0084 (14)
C40.051 (2)0.0241 (16)0.0438 (19)0.0027 (14)0.0241 (17)0.0064 (14)
C50.0312 (15)0.0221 (14)0.0323 (16)0.0023 (12)0.0164 (13)0.0006 (12)
C60.0305 (16)0.0221 (15)0.0395 (17)0.0014 (12)0.0188 (14)0.0009 (12)
C70.045 (2)0.0259 (17)0.054 (2)0.0058 (15)0.0198 (18)0.0011 (15)
C80.054 (2)0.034 (2)0.070 (3)0.0174 (18)0.020 (2)0.013 (2)
C90.054 (2)0.050 (3)0.047 (2)0.015 (2)0.009 (2)0.0162 (19)
C100.050 (2)0.043 (2)0.0350 (19)0.0090 (17)0.0108 (17)0.0039 (16)
C110.0181 (13)0.0206 (13)0.0222 (13)0.0003 (10)0.0084 (11)0.0010 (10)
C120.0191 (13)0.0191 (13)0.0204 (13)0.0004 (10)0.0078 (11)0.0004 (10)
C130.0193 (13)0.0223 (14)0.0230 (13)0.0007 (10)0.0072 (11)0.0005 (10)
C140.0274 (14)0.0227 (14)0.0200 (13)0.0014 (11)0.0103 (12)0.0009 (10)
C150.0268 (15)0.0337 (17)0.0210 (14)0.0042 (12)0.0032 (12)0.0047 (12)
C160.0209 (14)0.0346 (17)0.0264 (15)0.0036 (12)0.0061 (12)0.0013 (12)
C170.0174 (12)0.0272 (14)0.0217 (13)0.0024 (10)0.0059 (11)0.0010 (11)
C180.0203 (13)0.0221 (13)0.0233 (13)0.0035 (10)0.0097 (11)0.0005 (10)
C190.0316 (15)0.0243 (14)0.0206 (14)0.0010 (12)0.0122 (12)0.0004 (11)
Geometric parameters (Å, º) top
Cd1—O12.347 (2)C6—C71.394 (5)
Cd1—O1i2.347 (2)C7—C81.367 (6)
Cd1—O4ii2.244 (2)C8—C91.382 (7)
Cd1—O4iii2.244 (2)C9—C101.377 (6)
Cd1—O1W2.330 (3)C11—C161.390 (4)
Cd1—O1Wi2.330 (3)C11—C121.403 (4)
Cd2—O22.235 (3)C11—C171.521 (4)
Cd2—O32.286 (3)C12—C131.391 (4)
Cd2—O5iv2.370 (3)C12—C181.502 (4)
Cd2—O6iv2.349 (3)C13—C141.388 (4)
Cd2—N12.301 (3)C14—C151.387 (5)
Cd2—N22.332 (3)C14—C191.501 (4)
O1—C171.232 (4)C15—C161.374 (5)
O2—C171.273 (4)O1W—H1W10.85 (1)
O3—C181.251 (4)O1W—H1W20.85 (1)
O4—C181.255 (4)C1—H10.93
O5—C191.252 (4)C2—H20.93
O6—C191.263 (4)C3—H30.93
N1—C11.334 (5)C4—H40.93
N1—C51.346 (4)C7—H70.93
N2—C101.338 (5)C8—H80.93
N2—C61.339 (4)C9—H90.93
C1—C21.381 (5)C10—H100.93
C2—C31.374 (6)C13—H130.93
C3—C41.383 (6)C15—H150.93
C4—C51.386 (5)C16—H160.93
C5—C61.484 (5)
O1—Cd1—O1i180C7—C6—C5122.1 (3)
O1—Cd1—O4ii84.6 (1)C8—C7—C6119.6 (4)
O1—Cd1—O4iii95.4 (1)C7—C8—C9119.5 (4)
O1—Cd1—O1W87.8 (1)C10—C9—C8118.0 (4)
O1—Cd1—O1Wi92.2 (1)N2—C10—C9123.0 (4)
O1i—Cd1—O4ii95.4 (1)C16—C11—C12119.4 (3)
O1i—Cd1—O4iii84.6 (1)C16—C11—C17117.5 (3)
O1i—Cd1—O1W92.2 (1)C12—C11—C17123.1 (3)
O1i—Cd1—O1Wi87.8 (1)C13—C12—C11118.8 (3)
O4ii—Cd1—O4iii180C13—C12—C18117.6 (3)
O4ii—Cd1—O1W91.2 (1)C11—C12—C18123.7 (3)
O4ii—Cd1—O1Wi88.8 (1)C14—C13—C12121.1 (3)
O4iii—Cd1—O1W88.8 (1)C15—C14—C13119.6 (3)
O4iii—Cd1—O1Wi91.2 (1)C15—C14—C19121.4 (3)
O1W—Cd1—O1Wi180C13—C14—C19118.9 (3)
O2—Cd2—O382.7 (1)C16—C15—C14119.8 (3)
O2—Cd2—N1107.1 (1)C15—C16—C11121.2 (3)
O2—Cd2—N299.0 (1)O1—C17—O2125.2 (3)
O2—Cd2—O5iv95.1 (1)O1—C17—C11118.1 (3)
O3—Cd2—O5iv109.5 (1)O2—C17—C11116.6 (3)
O2—Cd2—O6iv138.4 (1)O3—C18—O4124.5 (3)
O3—Cd2—O6iv81.4 (1)O3—C18—C12119.7 (3)
O3—Cd2—N187.1 (1)O4—C18—C12115.8 (3)
O3—Cd2—N2158.0 (1)O5—C19—O6121.7 (3)
O5iv—Cd2—O6iv55.5 (1)O5—C19—C14119.9 (3)
O5iv—Cd2—N1153.9 (1)O6—C19—C14118.4 (3)
O5iv—Cd2—N292.3 (1)Cd1—O1W—H1W194 (5)
O6iv—Cd2—N1110.2 (1)Cd1—O1W—H1W2121 (4)
O6iv—Cd2—N2109.8 (1)H1W1—O1W—H1W2100 (6)
N1—Cd2—N271.3 (1)N1—C1—H1118.8
C17—O1—Cd1124.2 (2)C2—C1—H1118.8
C17—O2—Cd2121.7 (2)C3—C2—H2120.7
C18—O3—Cd2126.0 (2)C1—C2—H2120.7
C18—O4—Cd1v122.9 (2)C2—C3—H3120.4
C19—O5—Cd2iv90.32 (18)C4—C3—H3120.4
C19—O6—Cd2iv91.0 (2)C3—C4—H4120.2
C1—N1—C5119.4 (3)C5—C4—H4120.2
C1—N1—Cd2122.9 (2)C8—C7—H7120.2
C5—N1—Cd2117.7 (2)C6—C7—H7120.2
C10—N2—C6119.0 (3)C7—C8—H8120.2
C10—N2—Cd2123.7 (2)C9—C8—H8120.2
C6—N2—Cd2116.7 (2)C10—C9—H9121.0
N1—C1—C2122.4 (3)C8—C9—H9121.0
C3—C2—C1118.7 (4)N2—C10—H10118.5
C2—C3—C4119.2 (3)C9—C10—H10118.5
C3—C4—C5119.5 (3)C14—C13—H13119.4
N1—C5—C4120.8 (3)C12—C13—H13119.4
N1—C5—C6116.8 (3)C16—C15—H15120.1
C4—C5—C6122.4 (3)C14—C15—H15120.1
N2—C6—C7120.9 (3)C15—C16—H16119.4
N2—C6—C5116.9 (3)C11—C16—H16119.4
O4iii—Cd1—O1—C1764.6 (2)N1—C5—C6—N25.1 (4)
O4ii—Cd1—O1—C17115.4 (2)C4—C5—C6—N2176.1 (3)
O1W—Cd1—O1—C1723.9 (2)N1—C5—C6—C7173.9 (3)
O1Wi—Cd1—O1—C17156.1 (2)C4—C5—C6—C75.0 (5)
O3—Cd2—O2—C1725.7 (2)N2—C6—C7—C80.4 (6)
N1—Cd2—O2—C17110.4 (2)C5—C6—C7—C8178.4 (4)
N2—Cd2—O2—C17176.5 (2)C6—C7—C8—C91.1 (7)
O6iv—Cd2—O2—C1742.5 (3)C7—C8—C9—C100.8 (8)
O5iv—Cd2—O2—C1783.3 (2)C6—N2—C10—C90.9 (7)
O2—Cd2—O3—C1876.1 (3)Cd2—N2—C10—C9170.3 (4)
N1—Cd2—O3—C18176.3 (3)C8—C9—C10—N20.2 (8)
N2—Cd2—O3—C18172.0 (3)C16—C11—C12—C133.0 (4)
O6iv—Cd2—O3—C1865.4 (3)C17—C11—C12—C13176.5 (3)
O5iv—Cd2—O3—C1816.8 (3)C16—C11—C12—C18178.0 (3)
O2—Cd2—N1—C182.8 (3)C17—C11—C12—C182.5 (4)
O3—Cd2—N1—C11.3 (3)C11—C12—C13—C140.1 (4)
N2—Cd2—N1—C1176.7 (3)C18—C12—C13—C14179.1 (3)
O6iv—Cd2—N1—C178.5 (3)C12—C13—C14—C152.5 (5)
O5iv—Cd2—N1—C1129.9 (3)C12—C13—C14—C19174.2 (3)
O2—Cd2—N1—C596.9 (2)C13—C14—C15—C162.1 (5)
O3—Cd2—N1—C5178.3 (2)C19—C14—C15—C16174.5 (3)
N2—Cd2—N1—C52.9 (2)C14—C15—C16—C110.9 (5)
O6iv—Cd2—N1—C5101.9 (2)C12—C11—C16—C153.4 (5)
O5iv—Cd2—N1—C550.5 (4)C17—C11—C16—C15176.1 (3)
O2—Cd2—N2—C1077.8 (3)Cd1—O1—C17—O211.9 (4)
O3—Cd2—N2—C10170.5 (3)Cd1—O1—C17—C11172.8 (2)
N1—Cd2—N2—C10177.1 (3)Cd2—O2—C17—O1135.1 (3)
O6iv—Cd2—N2—C1071.7 (3)Cd2—O2—C17—C1149.6 (3)
O5iv—Cd2—N2—C1017.8 (3)C16—C11—C17—O178.9 (4)
O2—Cd2—N2—C6110.8 (3)C12—C11—C17—O1101.6 (3)
O3—Cd2—N2—C618.1 (4)C16—C11—C17—O296.8 (3)
N1—Cd2—N2—C65.7 (2)C12—C11—C17—O282.7 (4)
O6iv—Cd2—N2—C699.7 (3)Cd2—O3—C18—O4150.7 (2)
O5iv—Cd2—N2—C6153.6 (3)Cd2—O3—C18—C1227.6 (4)
C5—N1—C1—C21.1 (6)Cd1v—O4—C18—O324.7 (4)
Cd2—N1—C1—C2179.2 (3)Cd1v—O4—C18—C12153.7 (2)
N1—C1—C2—C30.1 (6)C13—C12—C18—O3138.9 (3)
C1—C2—C3—C40.3 (6)C11—C12—C18—O340.1 (4)
C2—C3—C4—C50.2 (6)C13—C12—C18—O439.5 (4)
C1—N1—C5—C41.7 (5)C11—C12—C18—O4141.5 (3)
Cd2—N1—C5—C4178.6 (3)Cd2iv—O5—C19—O612.6 (3)
C1—N1—C5—C6179.5 (3)Cd2iv—O5—C19—C14165.0 (2)
Cd2—N1—C5—C60.2 (4)Cd2iv—O6—C19—O512.7 (3)
C3—C4—C5—N11.3 (6)Cd2iv—O6—C19—C14165.0 (2)
C3—C4—C5—C6180.0 (3)C15—C14—C19—O5179.6 (3)
C10—N2—C6—C70.6 (5)C13—C14—C19—O53.8 (4)
Cd2—N2—C6—C7171.3 (3)C15—C14—C19—O62.7 (5)
C10—N2—C6—C5179.5 (3)C13—C14—C19—O6173.9 (3)
Cd2—N2—C6—C57.7 (4)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y, z; (iii) x+2, y+1, z+1; (iv) x+2, y+1, z+2; (v) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O20.85 (1)1.79 (2)2.624 (3)164 (8)
O1W—H1W2···O6vi0.85 (1)2.00 (2)2.836 (4)170 (6)
Symmetry code: (vi) x+1, y+1, z+2.
 

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