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The title CdII coordination polymer, [Cd(C6H2N2O4)(H2O)3]n, was synthesized by reacting Cd(NO3)2·3H2O and pyrazine-2,3-dicarboxylic acid under hydro­thermal conditions. Single-crystal X-ray studies reveal that self-assembly between the bridging ligands and metal ions results in a one-dimensional coordination polymer, in which the CdII ion is hepta-coordinated and shows a [CdNO6] penta­gonal–bipyramidal geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806035793/bh2044sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806035793/bh2044Isup2.hkl
Contains datablock I

CCDC reference: 623989

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.034
  • wR factor = 0.090
  • Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.85(6), Rep 0.85(2) ...... 3.00 su-Ra O1W -H1WA 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(6), Rep 0.85(2) ...... 3.00 su-Ra O1W -H1WB 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(6), Rep 0.85(2) ...... 3.00 su-Ra O2W -H2WA 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(6), Rep 0.85(2) ...... 3.00 su-Ra O3W -H3WA 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(5), Rep 0.85(2) ...... 2.50 su-Ra O3W -H3WB 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(7), Rep 109(3) ...... 2.33 su-Ra H1WA -O1W -H1WB 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 111(9), Rep 111(3) ...... 3.00 su-Ra H2WA -O2W -H2WB 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(8), Rep 110(3) ...... 2.67 su-Ra H3WA -O3W -H3WB 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(6), Rep 0.85(2) ...... 3.00 su-Ra O1W -H2# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(6), Rep 0.85(2) ...... 3.00 su-Ra O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(6), Rep 0.85(2) ...... 3.00 su-Ra O2W -H3# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(6), Rep 0.85(2) ...... 3.00 su-Ra O3W -H5# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(5), Rep 0.85(2) ...... 2.50 su-Ra O3W -H6# 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.21 Ratio
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 1635 Count of symmetry unique reflns 1305 Completeness (_total/calc) 125.29% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 330 Fraction of Friedel pairs measured 0.253 Are heavy atom types Z>Si present yes PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 16 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: XSCANS (Bruker, 2001); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

catena-Poly[[triaquacadmium(II)]-µ2-pyrazine-2,3-dicarboxylato] top
Crystal data top
[Cd(C6H2N2O4)(H2O)3]F(000) = 648
Mr = 332.54Dx = 2.299 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 32 reflections
a = 5.7365 (12) Åθ = 2.7–25.0°
b = 10.903 (3) ŵ = 2.30 mm1
c = 15.362 (3) ÅT = 293 K
V = 960.8 (3) Å3Block, colourless
Z = 40.37 × 0.35 × 0.27 mm
Data collection top
Bruker P4
diffractometer
1510 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.026
Graphite monochromatorθmax = 27.5°, θmin = 2.3°
ω scansh = 71
Absorption correction: ψ scan
(North et al., 1968)
k = 114
Tmin = 0.450, Tmax = 0.537l = 191
1798 measured reflections3 standard reflections every 97 reflections
1635 independent reflections intensity decay: <1%
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)] = 0.034H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.090 w = 1/[σ2(Fo2) + (0.059P)2 + 0.0261P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
1635 reflectionsΔρmax = 1.30 e Å3
163 parametersΔρmin = 0.78 e Å3
9 restraintsAbsolute structure: Flack (1983), 331 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.06 (6)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.06672 (8)0.08596 (4)0.14635 (3)0.02279 (14)
C10.2393 (13)0.1676 (6)0.3209 (4)0.0271 (14)
H1A0.33840.20660.28180.033*
C20.2852 (12)0.1728 (6)0.4091 (4)0.0251 (13)
H2A0.41610.21540.42820.030*
C30.0384 (11)0.0590 (5)0.4373 (4)0.0190 (11)
C40.0861 (10)0.0501 (5)0.3484 (4)0.0179 (10)
C50.1886 (11)0.0037 (6)0.5080 (4)0.0211 (12)
C60.2936 (12)0.0200 (6)0.3136 (4)0.0224 (12)
N10.1469 (10)0.1184 (5)0.4685 (3)0.0246 (12)
N20.0524 (10)0.1066 (4)0.2917 (3)0.0222 (10)
O10.3467 (8)0.0683 (4)0.5399 (3)0.0307 (10)
O20.1379 (9)0.1017 (4)0.5365 (3)0.0324 (11)
O30.4116 (10)0.0760 (5)0.3676 (3)0.0404 (13)
O40.3288 (9)0.0154 (5)0.2324 (3)0.0318 (11)
O1W0.2450 (8)0.0777 (5)0.1561 (3)0.0298 (10)
H1WA0.366 (8)0.041 (7)0.175 (5)0.045*
H1WB0.280 (13)0.119 (7)0.111 (3)0.045*
O2W0.2024 (11)0.1832 (5)0.0699 (5)0.0564 (19)
H2WA0.336 (9)0.160 (8)0.054 (8)0.085*
H2WB0.191 (16)0.260 (2)0.067 (8)0.085*
O3W0.2091 (12)0.2857 (5)0.1813 (4)0.0465 (15)
H3WA0.182 (14)0.315 (8)0.231 (3)0.070*
H3WB0.347 (7)0.302 (10)0.166 (5)0.070*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0224 (2)0.0305 (2)0.01552 (19)0.0040 (2)0.00066 (19)0.00034 (18)
C10.025 (3)0.025 (3)0.031 (3)0.007 (3)0.001 (3)0.003 (3)
C20.019 (3)0.028 (3)0.028 (3)0.004 (3)0.001 (3)0.001 (3)
C30.015 (3)0.019 (3)0.023 (3)0.003 (2)0.002 (2)0.001 (2)
C40.017 (2)0.016 (2)0.020 (2)0.000 (2)0.004 (3)0.001 (2)
C50.022 (3)0.026 (3)0.015 (2)0.008 (3)0.001 (3)0.002 (2)
C60.022 (3)0.023 (3)0.022 (3)0.009 (3)0.002 (3)0.002 (2)
N10.022 (2)0.034 (3)0.018 (2)0.001 (2)0.000 (2)0.001 (2)
N20.024 (2)0.023 (2)0.019 (2)0.001 (2)0.003 (2)0.0013 (18)
O10.029 (2)0.034 (2)0.029 (2)0.003 (2)0.009 (2)0.001 (2)
O20.034 (3)0.031 (2)0.032 (2)0.004 (2)0.006 (2)0.011 (2)
O30.039 (3)0.055 (3)0.027 (2)0.024 (3)0.002 (2)0.006 (2)
O40.030 (2)0.047 (3)0.0181 (19)0.011 (3)0.001 (2)0.000 (2)
O1W0.024 (2)0.040 (3)0.026 (2)0.004 (2)0.0001 (19)0.001 (2)
O2W0.038 (3)0.034 (3)0.097 (5)0.008 (3)0.035 (4)0.029 (4)
O3W0.054 (4)0.042 (3)0.044 (3)0.026 (3)0.015 (3)0.017 (3)
Geometric parameters (Å, º) top
Cd1—O1i2.398 (5)C4—N21.331 (8)
Cd1—O2i2.398 (5)C4—C61.512 (9)
Cd1—O42.287 (5)C5—O11.249 (8)
Cd1—N22.346 (5)C5—O21.263 (8)
Cd1—O1W2.530 (5)C5—Cd1ii2.728 (6)
Cd1—O2W2.210 (5)C6—O31.233 (8)
Cd1—O3W2.387 (5)C6—O41.264 (8)
Cd1—C5i2.728 (6)O1—Cd1ii2.398 (5)
C1—N21.339 (9)O2—Cd1ii2.398 (5)
C1—C21.382 (10)O1W—H1WA0.85 (2)
C1—H1A0.9300O1W—H1WB0.85 (2)
C2—N11.346 (8)O2W—H2WA0.85 (2)
C2—H2A0.9300O2W—H2WB0.84 (2)
C3—N11.334 (8)O3W—H3WA0.85 (2)
C3—C41.396 (8)O3W—H3WB0.85 (2)
C3—C51.512 (8)
O2W—Cd1—O4176.4 (3)C1—C2—H2A118.9
O2W—Cd1—N2104.8 (3)N1—C3—C4122.8 (5)
O4—Cd1—N271.79 (17)N1—C3—C5113.0 (5)
O2W—Cd1—O3W85.5 (2)C4—C3—C5124.3 (5)
O4—Cd1—O3W94.9 (2)N2—C4—C3119.4 (5)
N2—Cd1—O3W78.34 (19)N2—C4—C6118.2 (5)
O2W—Cd1—O1i96.8 (2)C3—C4—C6122.4 (5)
O4—Cd1—O1i85.37 (17)O1—C5—O2123.0 (6)
N2—Cd1—O1i140.98 (16)O1—C5—C3118.0 (5)
O3W—Cd1—O1i136.25 (19)O2—C5—C3118.7 (6)
O2W—Cd1—O2i94.9 (2)O1—C5—Cd1ii61.5 (3)
O4—Cd1—O2i88.69 (18)O2—C5—Cd1ii61.5 (3)
N2—Cd1—O2i150.34 (19)C3—C5—Cd1ii174.8 (4)
O3W—Cd1—O2i81.43 (19)O3—C6—O4126.5 (6)
O1i—Cd1—O2i54.82 (15)O3—C6—C4116.4 (6)
O2W—Cd1—O1W82.88 (19)O4—C6—C4117.0 (6)
O4—Cd1—O1W95.15 (18)C3—N1—C2116.2 (5)
N2—Cd1—O1W78.80 (17)C4—N2—C1119.3 (5)
O3W—Cd1—O1W150.7 (2)C4—N2—Cd1113.9 (4)
O1i—Cd1—O1W72.06 (16)C1—N2—Cd1126.9 (4)
O2i—Cd1—O1W126.26 (15)C5—O1—Cd1ii91.3 (4)
O2W—Cd1—C5i96.8 (3)C5—O2—Cd1ii90.9 (4)
O4—Cd1—C5i86.50 (18)C6—O4—Cd1119.0 (4)
N2—Cd1—C5i157.79 (18)Cd1—O1W—H1WA106 (6)
O3W—Cd1—C5i109.0 (2)Cd1—O1W—H1WB119 (6)
O1i—Cd1—C5i27.24 (17)H1WA—O1W—H1WB109 (3)
O2i—Cd1—C5i27.58 (17)Cd1—O2W—H2WA130 (7)
O1W—Cd1—C5i99.04 (18)Cd1—O2W—H2WB117 (7)
N2—C1—C2120.1 (6)H2WA—O2W—H2WB111 (3)
N2—C1—H1A119.9Cd1—O3W—H3WA119 (6)
C2—C1—H1A119.9Cd1—O3W—H3WB117 (7)
N1—C2—C1122.2 (6)H3WA—O3W—H3WB110 (3)
N1—C2—H2A118.9
N2—C1—C2—N10.2 (11)O3W—Cd1—N2—C499.8 (4)
N1—C3—C4—N22.7 (8)O1i—Cd1—N2—C456.6 (5)
C5—C3—C4—N2177.2 (5)O2i—Cd1—N2—C451.9 (6)
N1—C3—C4—C6178.5 (6)O1W—Cd1—N2—C498.7 (4)
C5—C3—C4—C61.6 (9)C5i—Cd1—N2—C412.2 (7)
N1—C3—C5—O188.7 (7)O2W—Cd1—N2—C11.8 (6)
C4—C3—C5—O191.2 (7)O4—Cd1—N2—C1179.4 (6)
N1—C3—C5—O286.2 (7)O3W—Cd1—N2—C180.2 (5)
C4—C3—C5—O293.9 (7)O1i—Cd1—N2—C1123.3 (5)
N2—C4—C6—O3176.7 (6)O2i—Cd1—N2—C1128.2 (5)
C3—C4—C6—O34.5 (9)O1W—Cd1—N2—C181.3 (5)
N2—C4—C6—O43.3 (9)C5i—Cd1—N2—C1167.8 (5)
C3—C4—C6—O4175.5 (6)O2—C5—O1—Cd1ii0.6 (6)
C4—C3—N1—C21.6 (8)C3—C5—O1—Cd1ii174.1 (5)
C5—C3—N1—C2178.3 (5)O1—C5—O2—Cd1ii0.6 (6)
C1—C2—N1—C30.2 (10)C3—C5—O2—Cd1ii174.0 (5)
C3—C4—N2—C12.2 (8)O3—C6—O4—Cd1176.1 (6)
C6—C4—N2—C1179.0 (6)C4—C6—O4—Cd14.0 (8)
C3—C4—N2—Cd1177.8 (4)N2—Cd1—O4—C62.6 (5)
C6—C4—N2—Cd11.0 (6)O3W—Cd1—O4—C678.6 (5)
C2—C1—N2—C40.9 (10)O1i—Cd1—O4—C6145.3 (5)
C2—C1—N2—Cd1179.2 (5)O2i—Cd1—O4—C6159.9 (5)
O2W—Cd1—N2—C4178.1 (4)O1W—Cd1—O4—C673.8 (5)
O4—Cd1—N2—C40.6 (4)C5i—Cd1—O4—C6172.6 (5)
Symmetry codes: (i) x+1/2, y, z1/2; (ii) x+1/2, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WB···N1iii0.85 (2)2.22 (5)2.981 (7)148 (8)
O1W—H1WA···O4iv0.85 (2)1.98 (4)2.796 (7)160 (8)
O2W—H2WA···O2iii0.85 (2)1.86 (3)2.701 (8)171 (13)
O2W—H2WB···O2v0.84 (2)2.20 (8)2.882 (8)137 (11)
O2W—H2WB···O3v0.84 (2)2.41 (8)3.042 (9)132 (9)
O3W—H3WA···O1Wv0.85 (2)2.12 (4)2.916 (7)157 (8)
O3W—H3WB···O3vi0.85 (2)1.98 (6)2.752 (8)150 (10)
Symmetry codes: (iii) x1/2, y, z1/2; (iv) x1, y, z; (v) x, y+1/2, z+1/2; (vi) x+1, y+1/2, z+1/2.
 

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