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The CdII three-dimensional coordination poly[[[μ4-1,4-bis­(1,2,4-triazol-1-yl)but-2-ene]bis­(μ3-5-carb­oxy­benzene-1,3-di­carboxyl­ato)dicadmium(II)] dihydrate], {[Cd2(C9H4O6)2(C8H10N6)]·2H2O}n, (I), has been synthesized by the hydro­thermal reaction of Cd(NO3)2·4H2O, benzene-1,3,5-tri­carb­oxy­lic acid (1,3,5-H3BTC) and 1,4-bis­(1,2,4-triazol-1-yl)but-2-ene (1,4-btbe). The IR spectrum suggests the presence of protonated carb­oxy­lic acid, deprotonated carboxyl­ate and triazolyl groups. The purity of the bulk sample was confirmed by elemental analysis and X-ray powder diffraction. Single-crystal X-ray diffraction analysis reveals that the CdII ions adopt a five-coordinated distorted trigonal–bipyramidal geometry, coordinated by three O atoms from three different 1,3,5-HBTC2− ligands and two N atoms from two different 1,4-btbe ligands; the latter are situated on centres of inversion. The CdII centres are bridged by 1,3,5-HBTC2− and 1,4-btbe ligands into an overall three-dimensional framework. When the CdII centres and the tetra­dentate 1,4-btbe ligands are regarded as nodes, the three-dimensional topology can be simplified as a binodal 4,6-connected network. Thermogravimetric analysis confirms the presence of lattice water in (I). Photoluminescence studies imply that the emission of (I) may be ascribed to intra­ligand fluorescence.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617012189/eg3225sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012189/eg3225Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617012189/eg3225sup3.pdf
The TGA curve, IR spectrum, PXRD pattern and Emission spectra of (I)

CCDC reference: 1562434

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2009); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2010); software used to prepare material for publication: publCIF (Westrip, 2010).

Poly[[[µ4-1,4-bis(1,2,4-triazol-1-yl)but-2-ene]bis(µ3-5-carboxybenzene-1,3-dicarboxylato)dicadmium(II)] dihydrate] top
Crystal data top
[Cd2(C9H4O6)2(C8H10N6)]·2H2OF(000) = 1712
Mr = 867.32Dx = 2.100 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.560 (3) ÅCell parameters from 16412 reflections
b = 13.383 (3) Åθ = 2.9–27.5°
c = 13.302 (3) ŵ = 1.64 mm1
β = 111.47 (3)°T = 223 K
V = 2743.5 (12) Å3Block, light-yellow
Z = 40.15 × 0.12 × 0.11 mm
Data collection top
Bruker D8 goniometer with an APEX CCD detector
diffractometer
3022 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.017
phi and ω scansθmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 1921
Tmin = 0.783, Tmax = 0.822k = 1717
16412 measured reflectionsl = 1717
3144 independent reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.020 w = 1/[σ2(Fo2) + (0.0141P)2 + 6.5924P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.047(Δ/σ)max = 0.002
S = 1.16Δρmax = 0.49 e Å3
3144 reflectionsΔρmin = 0.30 e Å3
230 parametersExtinction correction: SHELXL2014 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00264 (10)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.86746 (2)0.50263 (2)0.44418 (2)0.01539 (7)
N10.88685 (11)0.57657 (12)0.62511 (13)0.0212 (3)
N20.87896 (11)0.56249 (12)0.78951 (13)0.0204 (3)
N30.87461 (11)0.66821 (12)0.66277 (13)0.0189 (3)
O10.72767 (10)0.50682 (11)0.41868 (15)0.0307 (4)
O20.76010 (9)0.34741 (12)0.41863 (14)0.0306 (3)
O30.53260 (10)0.10140 (11)0.44638 (13)0.0311 (3)
O40.39765 (9)0.15500 (10)0.39758 (12)0.0236 (3)
O50.33089 (10)0.51091 (12)0.34630 (14)0.0277 (3)
H50.306 (2)0.560 (3)0.338 (2)0.046 (9)*
O60.43188 (10)0.61969 (11)0.34219 (14)0.0301 (3)
O70.23181 (12)0.67140 (14)0.30808 (18)0.0430 (5)
H1W0.196 (2)0.681 (2)0.246 (3)0.045 (9)*
H2W0.237 (2)0.721 (3)0.342 (3)0.052 (10)*
C10.61619 (11)0.39091 (14)0.40510 (14)0.0164 (3)
C20.59066 (12)0.29353 (13)0.41525 (14)0.0165 (3)
H20.63110.24110.42970.020*
C30.50509 (11)0.27378 (13)0.40397 (14)0.0149 (3)
C40.44527 (12)0.35112 (13)0.38259 (14)0.0165 (3)
H40.38740.33740.37360.020*
C50.47074 (12)0.44897 (13)0.37438 (14)0.0156 (3)
C60.55646 (12)0.46785 (14)0.38600 (15)0.0176 (3)
H60.57400.53380.38080.021*
C70.70748 (12)0.41558 (15)0.41468 (14)0.0186 (4)
C80.47748 (12)0.16917 (13)0.41734 (14)0.0156 (3)
C90.40998 (12)0.53533 (14)0.35267 (14)0.0184 (4)
C100.78489 (14)0.77818 (14)0.51233 (16)0.0219 (4)
H100.78110.83450.46860.026*
C110.86965 (14)0.76134 (14)0.60314 (16)0.0230 (4)
H11A0.91600.76140.57390.028*
H11B0.88030.81740.65380.028*
C120.87012 (13)0.65794 (15)0.76006 (16)0.0220 (4)
H120.86190.71070.80200.026*
C130.88905 (14)0.51632 (15)0.70434 (16)0.0219 (4)
H130.89700.44690.70190.026*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.01644 (9)0.01344 (8)0.01795 (9)0.00174 (5)0.00827 (6)0.00063 (4)
N10.0288 (9)0.0152 (7)0.0219 (8)0.0038 (6)0.0120 (7)0.0006 (6)
N20.0251 (8)0.0173 (8)0.0210 (8)0.0033 (6)0.0113 (6)0.0025 (6)
N30.0237 (8)0.0132 (7)0.0205 (7)0.0012 (6)0.0090 (6)0.0011 (6)
O10.0228 (8)0.0229 (8)0.0528 (10)0.0108 (6)0.0215 (7)0.0105 (6)
O20.0178 (7)0.0274 (8)0.0479 (9)0.0036 (6)0.0137 (6)0.0091 (7)
O30.0289 (8)0.0147 (7)0.0422 (9)0.0050 (6)0.0042 (7)0.0062 (6)
O40.0227 (7)0.0150 (6)0.0368 (8)0.0049 (5)0.0152 (6)0.0019 (6)
O50.0188 (7)0.0192 (7)0.0439 (9)0.0047 (6)0.0103 (7)0.0042 (6)
O60.0297 (8)0.0146 (7)0.0462 (9)0.0037 (6)0.0140 (7)0.0076 (6)
O70.0332 (9)0.0289 (9)0.0535 (12)0.0101 (8)0.0002 (9)0.0078 (9)
C10.0145 (8)0.0183 (8)0.0170 (8)0.0033 (7)0.0064 (6)0.0000 (7)
C20.0151 (8)0.0153 (8)0.0197 (8)0.0009 (7)0.0071 (7)0.0012 (6)
C30.0176 (8)0.0110 (8)0.0162 (8)0.0017 (7)0.0065 (6)0.0009 (6)
C40.0152 (8)0.0153 (8)0.0193 (8)0.0019 (7)0.0066 (7)0.0011 (6)
C50.0169 (8)0.0130 (8)0.0166 (8)0.0007 (7)0.0057 (7)0.0015 (6)
C60.0199 (9)0.0123 (8)0.0207 (8)0.0039 (7)0.0076 (7)0.0003 (7)
C70.0157 (8)0.0226 (9)0.0180 (8)0.0052 (7)0.0066 (7)0.0011 (7)
C80.0212 (8)0.0115 (8)0.0148 (8)0.0016 (7)0.0075 (7)0.0005 (6)
C90.0191 (9)0.0156 (8)0.0180 (8)0.0023 (7)0.0039 (7)0.0021 (7)
C100.0324 (10)0.0128 (8)0.0244 (9)0.0035 (7)0.0148 (8)0.0042 (7)
C110.0311 (10)0.0134 (8)0.0250 (9)0.0022 (8)0.0110 (8)0.0030 (7)
C120.0278 (10)0.0173 (9)0.0226 (9)0.0022 (8)0.0111 (8)0.0008 (7)
C130.0290 (10)0.0148 (8)0.0240 (9)0.0045 (8)0.0123 (8)0.0024 (7)
Geometric parameters (Å, º) top
Cd1—O12.2141 (16)O7—H1W0.83 (3)
Cd1—O4i2.2406 (14)O7—H2W0.79 (4)
Cd1—O3ii2.2434 (16)C1—C61.385 (3)
Cd1—N2iii2.3054 (16)C1—C21.392 (2)
Cd1—N12.5117 (17)C1—C71.507 (2)
N1—C131.317 (2)C2—C31.394 (2)
N1—N31.368 (2)C2—H20.9400
N2—C121.328 (2)C3—C41.388 (2)
N2—C131.353 (2)C3—C81.503 (2)
N2—Cd1iv2.3054 (16)C4—C51.392 (2)
N3—C121.330 (2)C4—H40.9400
N3—C111.463 (2)C5—C61.394 (3)
O1—C71.262 (2)C5—C91.490 (3)
O2—C71.249 (2)C6—H60.9400
O3—C81.244 (2)C10—C10vi1.317 (4)
O3—Cd1ii2.2434 (16)C10—C111.496 (3)
O4—C81.264 (2)C10—H100.9400
O4—Cd1v2.2405 (14)C11—H11A0.9800
O5—C91.322 (2)C11—H11B0.9800
O5—H50.77 (3)C12—H120.9400
O6—C91.209 (2)C13—H130.9400
O1—Cd1—O4i105.14 (5)C3—C4—C5120.23 (16)
O1—Cd1—O3ii126.64 (6)C3—C4—H4119.9
O4i—Cd1—O3ii123.92 (6)C5—C4—H4119.9
O1—Cd1—N2iii107.23 (7)C4—C5—C6119.16 (16)
O4i—Cd1—N2iii89.85 (6)C4—C5—C9122.85 (17)
O3ii—Cd1—N2iii93.57 (6)C6—C5—C9117.98 (16)
O1—Cd1—N184.07 (7)C1—C6—C5121.03 (17)
O4i—Cd1—N186.75 (5)C1—C6—H6119.5
O3ii—Cd1—N179.49 (6)C5—C6—H6119.5
N2iii—Cd1—N1168.70 (6)O2—C7—O1122.34 (17)
C13—N1—N3102.72 (15)O2—C7—C1120.43 (17)
C13—N1—Cd1118.82 (13)O1—C7—C1117.23 (17)
N3—N1—Cd1136.07 (12)O3—C8—O4123.22 (17)
C12—N2—C13103.07 (16)O3—C8—C3119.70 (17)
C12—N2—Cd1iv126.19 (13)O4—C8—C3117.08 (16)
C13—N2—Cd1iv130.56 (13)O6—C9—O5123.72 (18)
C12—N3—N1109.40 (15)O6—C9—C5122.47 (18)
C12—N3—C11127.10 (16)O5—C9—C5113.80 (16)
N1—N3—C11123.48 (15)C10vi—C10—C11126.4 (2)
C7—O1—Cd1103.17 (12)C10vi—C10—H10116.8
C8—O3—Cd1ii159.61 (14)C11—C10—H10116.8
C8—O4—Cd1v113.66 (12)N3—C11—C10114.58 (16)
C9—O5—H5106 (2)N3—C11—H11A108.6
H1W—O7—H2W109 (3)C10—C11—H11A108.6
C6—C1—C2119.47 (16)N3—C11—H11B108.6
C6—C1—C7118.66 (16)C10—C11—H11B108.6
C2—C1—C7121.87 (16)H11A—C11—H11B107.6
C1—C2—C3119.99 (16)N2—C12—N3110.30 (17)
C1—C2—H2120.0N2—C12—H12124.9
C3—C2—H2120.0N3—C12—H12124.8
C4—C3—C2120.10 (16)N1—C13—N2114.50 (17)
C4—C3—C8119.56 (16)N1—C13—H13122.7
C2—C3—C8120.32 (16)N2—C13—H13122.7
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x+3/2, y+1/2, z+1; (iii) x, y+1, z1/2; (iv) x, y+1, z+1/2; (v) x1/2, y1/2, z; (vi) x+3/2, y+3/2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O70.77 (3)1.87 (3)2.637 (2)173 (3)
O7—H1W···O4vii0.83 (3)2.01 (3)2.799 (3)160 (3)
O7—H2W···O2viii0.79 (4)1.94 (4)2.725 (3)174 (3)
Symmetry codes: (vii) x+1/2, y+1/2, z+1/2; (viii) x1/2, y+1/2, z.
 

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