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The title crystal structure, {Na2[Cd2(C12H10N2)(C8H3O7S)2]·6H2O}n, contains pentagonal–bipyramidal Cd atoms and octahedral Na atoms. The Cd atom is chelated by two carboxyl groups of adjacent 5-sulfoisophthalate(3−) trianions, and it is also coordinated by the pyridyl group of the centrosymmetric heterocycle, the coordinating atoms comprising the pentagonal plane around the metal atom. In the network structure, the Na atoms occupy the voids in the network such that they exist in a six-coordinate geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015289/lh6078sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015289/lh6078Isup2.hkl
Contains datablock I

CCDC reference: 221633

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.027
  • wR factor = 0.063
  • Data-to-parameter ratio = 15.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.542 0.694 Tmin' and Tmax expected: 0.643 0.730 RR' = 0.886 Please check that your absorption correction is appropriate. REFLT_03 From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _reflns_number_total 4075 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4402 Completeness (_total/calc) 92.57% Alert C: < 95% complete General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.052 Tmax scaled 0.730 Tmin scaled 0.570
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; 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.

Disodium poly-µ-4,4-trans-dipyridylethylenebis[5-sulfoisophthalato(3-)cadmate(II)] hexahydrate top
Crystal data top
Na2[Cd2(C12H10N2)(C8H3O7S)2]·6H2OF(000) = 1040
Mr = 1047.42Dx = 1.963 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6328 reflections
a = 8.9936 (4) Åθ = 2.1–28.3°
b = 16.2164 (7) ŵ = 1.43 mm1
c = 12.4217 (5) ÅT = 298 K
β = 101.999 (1)°Block, colorless
V = 1772.1 (1) Å30.30 × 0.28 × 0.22 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
4075 independent reflections
Radiation source: fine-focus sealed tube3510 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
φ and ω scansθmax = 28.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 115
Tmin = 0.570, Tmax = 0.730k = 1920
10511 measured reflectionsl = 1216
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) = 0.063H-atom parameters constrained
S = 0.95 w = 1/[σ2(Fo2) + (0.0365P)2]
where P = (Fo2 + 2Fc2)/3
4075 reflections(Δ/σ)max = 0.001
271 parametersΔρmax = 0.85 e Å3
9 restraintsΔρmin = 0.43 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.57627 (2)0.26346 (1)0.36844 (1)0.0211 (1)
S11.28061 (7)0.32047 (4)0.10897 (5)0.0232 (1)
Na10.9130 (1)0.12856 (6)0.35857 (9)0.0413 (3)
O10.8393 (3)0.2631 (1)0.3260 (2)0.0426 (5)
O20.7039 (2)0.3759 (1)0.3188 (2)0.0337 (4)
O30.8921 (2)0.6341 (1)0.1917 (2)0.0331 (4)
O41.0869 (2)0.6369 (1)0.1119 (2)0.0377 (5)
O51.1992 (2)0.2491 (1)0.0534 (2)0.0304 (4)
O61.3938 (2)0.2955 (1)0.2033 (2)0.0425 (5)
O71.3389 (2)0.3747 (1)0.0351 (2)0.0344 (4)
O1w1.1045 (3)0.1284 (2)0.2201 (2)0.0716 (8)
O2w1.1562 (3)0.1145 (2)0.4778 (2)0.0621 (7)
O3w0.9322 (3)0.0154 (1)0.3457 (2)0.0489 (6)
N10.4110 (2)0.3411 (1)0.4429 (2)0.0283 (5)
C10.8188 (3)0.3373 (2)0.3024 (2)0.0259 (5)
C20.9310 (3)0.3817 (1)0.2497 (2)0.0237 (5)
C30.9181 (3)0.4660 (1)0.2310 (2)0.0234 (5)
C41.0161 (3)0.5071 (1)0.1766 (2)0.0229 (5)
C51.1273 (3)0.4626 (1)0.1390 (2)0.0245 (5)
C61.1410 (3)0.3784 (1)0.1583 (2)0.0228 (5)
C71.0445 (3)0.3382 (1)0.2143 (2)0.0242 (5)
C80.9976 (3)0.5985 (1)0.1580 (2)0.0247 (5)
C90.3838 (3)0.4207 (2)0.4162 (2)0.0326 (6)
C100.2649 (3)0.4637 (2)0.4419 (2)0.0359 (6)
C110.1642 (3)0.4246 (2)0.4961 (2)0.0316 (6)
C120.1959 (3)0.3433 (2)0.5272 (2)0.0394 (7)
C130.3183 (3)0.3048 (2)0.4994 (2)0.0364 (6)
C140.0258 (3)0.4633 (2)0.5174 (2)0.0371 (6)
H1w11.1260.1540.1650.086*
H1w21.1830.1300.2720.086*
H2w11.1490.0850.5330.075*
H2w21.2470.1140.4680.075*
H3w10.9030.0440.2870.059*
H3w21.0180.0340.3790.059*
H30.84260.49540.25530.028*
H51.19230.48920.10100.029*
H71.05590.28200.22820.029*
H90.44870.44780.37860.039*
H100.25150.51910.42300.043*
H120.13460.31500.56660.047*
H130.33780.25030.52110.044*
H140.03030.43350.55900.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0228 (1)0.0161 (1)0.0265 (1)0.0010 (1)0.0097 (1)0.0002 (1)
S10.0238 (3)0.0225 (3)0.0237 (3)0.0003 (2)0.0055 (2)0.0031 (2)
Na10.0518 (7)0.0256 (6)0.0488 (7)0.0062 (5)0.0158 (6)0.0031 (5)
O10.052 (1)0.023 (1)0.062 (1)0.002 (1)0.032 (1)0.0100 (9)
O20.029 (1)0.032 (1)0.044 (1)0.000 (1)0.016 (1)0.0083 (8)
O30.034 (1)0.021 (1)0.048 (1)0.004 (1)0.016 (1)0.0045 (8)
O40.044 (1)0.020 (1)0.056 (1)0.002 (1)0.026 (1)0.0064 (8)
O50.037 (1)0.024 (1)0.031 (1)0.004 (1)0.008 (1)0.005 (1)
O60.039 (1)0.051 (1)0.034 (1)0.015 (1)0.003 (1)0.005 (1)
O70.039 (1)0.030 (1)0.039 (1)0.007 (1)0.021 (1)0.003 (1)
O1w0.089 (2)0.058 (2)0.069 (2)0.012 (2)0.018 (2)0.017 (1)
O2w0.045 (1)0.082 (2)0.064 (2)0.002 (1)0.022 (1)0.012 (1)
O3w0.041 (1)0.034 (1)0.065 (2)0.008 (1)0.005 (1)0.011 (1)
N10.026 (1)0.029 (1)0.031 (1)0.005 (1)0.007 (1)0.001 (1)
C10.030 (1)0.022 (1)0.028 (1)0.006 (1)0.008 (1)0.001 (1)
C20.026 (1)0.022 (1)0.024 (1)0.005 (1)0.006 (1)0.002 (1)
C30.023 (1)0.020 (1)0.028 (1)0.000 (1)0.006 (1)0.001 (1)
C40.025 (1)0.017 (1)0.027 (1)0.002 (1)0.004 (1)0.002 (1)
C50.027 (1)0.021 (1)0.028 (1)0.004 (1)0.010 (1)0.002 (1)
C60.023 (1)0.021 (1)0.024 (1)0.001 (1)0.005 (1)0.000 (1)
C70.029 (1)0.017 (1)0.027 (1)0.003 (1)0.007 (1)0.002 (1)
C80.028 (1)0.018 (1)0.027 (1)0.003 (1)0.004 (1)0.000 (1)
C90.033 (1)0.028 (1)0.039 (2)0.005 (1)0.013 (1)0.000 (1)
C100.039 (2)0.026 (1)0.043 (2)0.009 (1)0.009 (1)0.002 (1)
C110.029 (1)0.039 (2)0.027 (1)0.010 (1)0.004 (1)0.008 (1)
C120.040 (2)0.042 (2)0.041 (2)0.008 (1)0.021 (1)0.003 (1)
C130.042 (2)0.032 (2)0.038 (2)0.011 (1)0.017 (1)0.003 (1)
C140.032 (2)0.046 (2)0.034 (2)0.009 (1)0.010 (1)0.008 (1)
Geometric parameters (Å, º) top
Cd1—O12.528 (2)C3—C41.387 (3)
Cd1—O22.306 (2)C4—C51.390 (3)
Cd1—O3i2.265 (2)C4—C81.504 (3)
Cd1—O4i2.564 (2)C5—C61.388 (3)
Cd1—O5ii2.342 (2)C6—C71.383 (3)
Cd1—O6iii2.402 (2)C9—C101.369 (4)
Cd1—N12.285 (2)C10—C111.389 (4)
S1—O61.441 (2)C11—C121.387 (4)
S1—O71.446 (2)C11—C141.467 (4)
S1—O51.464 (2)C12—C131.371 (4)
S1—C61.776 (2)C14—C14iv1.316 (6)
Na1—O12.291 (2)O1w—H1w10.86
Na1—O3i2.686 (2)O1w—H1w20.85
Na1—O7ii2.421 (2)O2w—H2w10.85
Na1—O1w2.676 (3)O2w—H2w20.85
Na1—O2w2.384 (3)O3w—H3w10.86
Na1—O3w2.349 (2)O3w—H3w20.85
O1—C11.244 (3)C3—H30.93
O2—C11.260 (3)C5—H50.93
O3—C81.255 (3)C7—H70.93
O4—C81.246 (3)C9—H90.93
N1—C131.333 (3)C10—H100.93
N1—C91.342 (3)C12—H120.93
C1—C21.497 (3)C13—H130.93
C2—C71.385 (3)C14—H140.93
C2—C31.387 (3)
O1—Cd1—O253.6 (1)C13—N1—Cd1120.0 (2)
O1—Cd1—O3i75.0 (1)C9—N1—Cd1122.0 (2)
O1—Cd1—O4i126.6 (1)O1—C1—O2122.0 (2)
O1—Cd1—O5ii86.2 (1)O1—C1—C2119.2 (2)
O1—Cd1—O6iii109.0 (1)O2—C1—C2118.8 (2)
O1—Cd1—N1143.3 (1)C7—C2—C3119.3 (2)
O2—Cd1—O3i122.7 (1)C7—C2—C1120.2 (2)
O2—Cd1—O4i170.1 (1)C3—C2—C1120.5 (2)
O2—Cd1—O5ii99.9 (1)C2—C3—C4121.1 (2)
O2—Cd1—O6iii83.7 (1)C3—C4—C5119.2 (2)
O2—Cd1—N194.3 (1)C3—C4—C8119.1 (2)
O3i—Cd1—O4i53.4 (1)C5—C4—C8121.6 (2)
O3i—Cd1—O5ii100.2 (1)C6—C5—C4119.8 (2)
O3i—Cd1—O6iii91.7 (1)C7—C6—C5120.6 (2)
O3i—Cd1—N1141.3 (1)C7—C6—S1119.1 (2)
O4i—Cd1—O5ii90.0 (1)C5—C6—S1120.3 (2)
O4i—Cd1—O6iii87.2 (1)C6—C7—C2120.1 (2)
O4i—Cd1—N188.2 (1)O4—C8—O3121.8 (2)
O5ii—Cd1—O6iii162.9 (1)O4—C8—C4120.1 (2)
O5ii—Cd1—N182.2 (1)O3—C8—C4118.0 (2)
O6iii—Cd1—N180.8 (1)N1—C9—C10122.9 (3)
O6—S1—O7113.5 (1)C9—C10—C11120.0 (3)
O6—S1—O5111.1 (1)C12—C11—C10116.9 (2)
O7—S1—O5113.2 (1)C12—C11—C14119.3 (3)
O6—S1—C6107.4 (1)C10—C11—C14123.7 (3)
O7—S1—C6105.8 (1)C13—C12—C11119.5 (3)
O5—S1—C6105.1 (1)N1—C13—C12123.7 (3)
O1—Na1—O3i71.5 (1)C14iv—C14—C11125.6 (4)
O1—Na1—O7ii93.3 (1)Na1—O1w—H1w1143
O1—Na1—O1w95.1 (1)Na1—O1w—H1w293
O1—Na1—O2w113.3 (1)H1w1—O1w—H1w2108
O1—Na1—O3w163.1 (1)Na1—O2w—H2w1110
O3i—Na1—O7ii75.6 (1)Na1—O2w—H2w2134
O3i—Na1—O1w127.9 (1)H2w1—O2w—H2w2110
O3i—Na1—O2w155.3 (1)Na1—O3w—H3w1125
O3i—Na1—O3w95.9 (1)Na1—O3w—H3w2113
O7ii—Na1—O1w156.6 (1)H3w1—O3w—H3w2108
O7ii—Na1—O2w79.9 (1)C2—C3—H3119.5
O7ii—Na1—O3w94.5 (1)C4—C3—H3119.5
O1w—Na1—O2w76.6 (1)C6—C5—H5120.1
O1w—Na1—O3w83.6 (1)C4—C5—H5120.1
O2w—Na1—O3w82.9 (1)C6—C7—H7120.0
C1—O1—Na1170.6 (2)C2—C7—H7120.0
C1—O1—Cd187.0 (2)N1—C9—H9118.6
Na1—O1—Cd1102.4 (1)C10—C9—H9118.6
C1—O2—Cd196.9 (1)C9—C10—H10120.0
C8—O3—Cd1v99.3 (2)C11—C10—H10120.0
C8—O3—Na1v135.6 (2)C13—C12—H12120.3
Cd1v—O3—Na1v98.4 (1)C11—C12—H12120.3
C8—O4—Cd1v85.4 (2)N1—C13—H13118.2
S1—O5—Cd1vi128.2 (1)C12—C13—H13118.2
S1—O6—Cd1vii175.3 (1)C14iv—C14—H14117.2
S1—O7—Na1vi140.0 (1)C11—C14—H14117.2
C13—N1—C9117.0 (2)
O3w—Na1—O1—Cd168.6 (4)O1—C1—C2—C78.5 (4)
O2w—Na1—O1—Cd1128.9 (1)O2—C1—C2—C7169.5 (2)
O7ii—Na1—O1—Cd148.5 (1)O1—C1—C2—C3174.6 (2)
O1w—Na1—O1—Cd1153.5 (1)O2—C1—C2—C37.4 (4)
O3i—Na1—O1—Cd125.2 (1)C7—C2—C3—C40.6 (4)
O3i—Cd1—O1—C1149.2 (2)C1—C2—C3—C4176.3 (2)
N1—Cd1—O1—C137.7 (2)C2—C3—C4—C50.9 (4)
O2—Cd1—O1—C14.0 (2)C2—C3—C4—C8179.9 (2)
O5ii—Cd1—O1—C1109.2 (2)C3—C4—C5—C61.4 (4)
O6iii—Cd1—O1—C162.6 (2)C8—C4—C5—C6179.7 (2)
O4i—Cd1—O1—C1163.6 (2)C4—C5—C6—C70.3 (4)
O3i—Cd1—O1—Na129.7 (1)C4—C5—C6—S1179.1 (2)
N1—Cd1—O1—Na1143.5 (1)O6—S1—C6—C770.7 (2)
O2—Cd1—O1—Na1177.2 (1)O7—S1—C6—C7167.8 (2)
O5ii—Cd1—O1—Na172.0 (1)O5—S1—C6—C747.7 (2)
O6iii—Cd1—O1—Na1116.2 (1)O6—S1—C6—C5110.5 (2)
O4i—Cd1—O1—Na115.2 (1)O7—S1—C6—C511.0 (2)
O3i—Cd1—O2—C127.3 (2)O5—S1—C6—C5131.1 (2)
N1—Cd1—O2—C1164.5 (2)C5—C6—C7—C21.3 (4)
O5ii—Cd1—O2—C181.7 (2)S1—C6—C7—C2177.5 (2)
O6iii—Cd1—O2—C1115.2 (2)C3—C2—C7—C61.8 (4)
O1—Cd1—O2—C14.0 (2)C1—C2—C7—C6175.2 (2)
O6—S1—O5—Cd1vi154.2 (1)Cd1v—O4—C8—O33.1 (2)
O7—S1—O5—Cd1vi25.1 (2)Cd1v—O4—C8—C4178.0 (2)
C6—S1—O5—Cd1vi89.9 (2)Cd1v—O3—C8—O43.5 (3)
O6—S1—O7—Na1vi104.1 (2)Na1v—O3—C8—O4115.7 (2)
O5—S1—O7—Na1vi23.7 (2)Cd1v—O3—C8—C4177.6 (2)
C6—S1—O7—Na1vi138.4 (2)Na1v—O3—C8—C465.3 (3)
O3i—Cd1—N1—C1324.8 (3)C3—C4—C8—O4178.1 (2)
O2—Cd1—N1—C13171.2 (2)C5—C4—C8—O42.9 (4)
O5ii—Cd1—N1—C1371.8 (2)C3—C4—C8—O30.8 (3)
O6iii—Cd1—N1—C13105.9 (2)C5—C4—C8—O3178.1 (2)
O1—Cd1—N1—C13144.6 (2)C13—N1—C9—C101.8 (4)
O4i—Cd1—N1—C1318.4 (2)Cd1—N1—C9—C10166.6 (2)
O3i—Cd1—N1—C9143.2 (2)N1—C9—C10—C111.3 (4)
O2—Cd1—N1—C920.8 (2)C9—C10—C11—C123.5 (4)
O5ii—Cd1—N1—C9120.1 (2)C9—C10—C11—C14173.9 (3)
O6iii—Cd1—N1—C962.2 (2)C10—C11—C12—C132.9 (4)
O1—Cd1—N1—C947.4 (3)C14—C11—C12—C13174.7 (3)
O4i—Cd1—N1—C9149.6 (2)C9—N1—C13—C122.5 (4)
Cd1—O1—C1—O26.9 (3)Cd1—N1—C13—C12166.1 (2)
Cd1—O1—C1—C2171.0 (2)C11—C12—C13—N10.1 (5)
Cd1—O2—C1—O17.7 (3)C12—C11—C14—C14iv172.8 (4)
Cd1—O2—C1—C2170.3 (2)C10—C11—C14—C14iv4.6 (5)
O3i—Cd1—C1—O2157.0 (2)
Symmetry codes: (i) x+3/2, y1/2, z+1/2; (ii) x1/2, y+1/2, z+1/2; (iii) x1, y, z; (iv) x, y+1, z+1; (v) x+3/2, y+1/2, z+1/2; (vi) x+1/2, y+1/2, z1/2; (vii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O50.862.263.094 (3)164
O1w—H1w2···O4viii0.852.273.109 (4)170
O2w—H2w2···O4viii0.852.002.790 (3)156
O2w—H2w1···O3wix0.852.132.958 (3)164
O3w—H3w1···O2i0.861.952.782 (3)162
O3w—H3w2···O7viii0.852.102.887 (3)153
Symmetry codes: (i) x+3/2, y1/2, z+1/2; (viii) x+5/2, y1/2, z+1/2; (ix) x+2, y, z+1.
 

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