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Bifunctional organic ligands are very popular for the design of coordination polymers because they allow the formation of a great diversity of structures. In the title coordination polymer, the new bifunctional inversion-symmetric ligand 2,5-bis­(1H-1,2,4-triazol-1-yl)terephthalic acid (abbreviated as H2bttpa) links CdII cations, giving rise to the three-dimensional CdII coordination polymer catena-poly[di­aqua­[μ4-2,5-bis­(1H-1,2,4-triazol-1-yl)terephthalato-κ4O1:O4:N4:N4′]cadmium(II)], [Cd(C12H6N6O4)(H2O)2]n or [Cd(bttpa)(H2O)2]n. The asymmetric unit consists of half a CdII cation, half a bttpa2− ligand and one coordinated water mol­ecule. The CdII cation is located on a twofold axis and is hexa­coordinated in a distorted octa­hedral environment of four O and two N atoms. Four different bttpa2− ligands contribute to this coordination, with two carboxyl­ate O atoms in trans positions and two triazole N atoms in cis positions. Two aqua ligands in cis positions complete the coordination sphere. The fully deprotonated bttpa2− ligand sits about a crystallographic centre of inversion and links two CdII cations to form a chain in a μ2-terephthalato-κ2O1:O4 bridge. This chain extends in the other two directions via the triazole heterocycles, producing a three-dimensional framework. O—H...O hydrogen bonds and weak C—H...N inter­actions stabilize the three-dimensional crystal structure. The FT–IR spectrum, X-ray powder pattern, thermogravimetric behaviour and solid-state photoluminescence of the title polymer have been investigated. The photoluminescence is enhanced and red-shifted with respect to the uncoordinated ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618000025/eg3232sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618000025/eg3232Isup2.hkl
Contains datablock I

CCDC reference: 1814183

Computing details top

Data collection: APEX2 (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXLT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

catena-Poly[diaqua[µ4-2,5-bis(1H-1,2,4-triazol-1-yl)terephthalato-κ4O1:O4:N4:N4']cadmium(II)] top
Crystal data top
[Cd(C12H6N6O4)(H2O)2]F(000) = 880
Mr = 446.66Dx = 2.000 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 20.0932 (9) ÅCell parameters from 5786 reflections
b = 7.1128 (3) Åθ = 3.0–28.2°
c = 10.4548 (4) ŵ = 1.52 mm1
β = 96.857 (1)°T = 298 K
V = 1483.50 (11) Å3Rhombic, white
Z = 40.20 × 0.20 × 0.10 mm
Data collection top
Bruker APEXII CCD
diffractometer
1734 reflections with I > 2σ(I)
φ and ω scansRint = 0.022
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
θmax = 28.3°, θmin = 3.0°
Tmin = 0.683, Tmax = 0.746h = 2626
6888 measured reflectionsk = 99
1816 independent reflectionsl = 1213
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.016H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.039 w = 1/[σ2(Fo2) + (0.0178P)2 + 1.1701P]
where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max < 0.001
1816 reflectionsΔρmax = 0.39 e Å3
122 parametersΔρmin = 0.35 e Å3
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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.00000.14436 (2)0.25000.01513 (5)
O10.08596 (5)0.15441 (16)0.11747 (11)0.0245 (2)
O20.16855 (6)0.0854 (3)0.27234 (14)0.0495 (4)
O30.06470 (6)0.09414 (18)0.35380 (13)0.0290 (3)
H3A0.0691 (14)0.114 (3)0.438 (3)0.053 (8)*
H3B0.1051 (15)0.048 (4)0.333 (3)0.071 (9)*
N10.13667 (6)0.48158 (18)0.01553 (12)0.0186 (2)
N20.11585 (8)0.5724 (2)0.08670 (13)0.0295 (3)
N30.05439 (7)0.65764 (18)0.09719 (13)0.0235 (3)
C10.19361 (7)0.3595 (2)0.00502 (14)0.0188 (3)
C20.19957 (7)0.2079 (2)0.07980 (14)0.0193 (3)
C30.25735 (7)0.0986 (2)0.08314 (15)0.0220 (3)
H30.26300.00390.13860.026*
C40.14741 (8)0.1455 (2)0.16448 (16)0.0228 (3)
C50.09981 (7)0.5340 (2)0.12351 (15)0.0224 (3)
H50.10520.49010.20540.027*
C60.06632 (9)0.6767 (2)0.03246 (17)0.0300 (4)
H60.04160.75660.07900.036*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.01299 (7)0.01765 (8)0.01486 (8)0.0000.00206 (5)0.000
O10.0152 (5)0.0374 (6)0.0222 (6)0.0029 (4)0.0072 (4)0.0039 (5)
O20.0217 (6)0.0955 (12)0.0323 (7)0.0056 (7)0.0079 (5)0.0338 (8)
O30.0262 (6)0.0321 (6)0.0287 (7)0.0042 (5)0.0036 (5)0.0099 (5)
N10.0164 (5)0.0239 (6)0.0165 (6)0.0071 (5)0.0059 (5)0.0034 (5)
N20.0330 (7)0.0379 (8)0.0184 (7)0.0151 (6)0.0065 (6)0.0004 (6)
N30.0211 (6)0.0271 (7)0.0231 (7)0.0087 (5)0.0050 (5)0.0047 (5)
C10.0139 (6)0.0242 (7)0.0190 (7)0.0069 (5)0.0044 (5)0.0037 (5)
C20.0139 (6)0.0259 (7)0.0190 (7)0.0040 (5)0.0059 (5)0.0050 (5)
C30.0174 (7)0.0268 (7)0.0229 (7)0.0060 (6)0.0070 (6)0.0100 (6)
C40.0166 (6)0.0312 (8)0.0221 (7)0.0047 (6)0.0086 (6)0.0075 (6)
C50.0218 (7)0.0270 (8)0.0184 (7)0.0079 (6)0.0024 (6)0.0015 (6)
C60.0329 (9)0.0348 (9)0.0234 (8)0.0168 (7)0.0081 (7)0.0014 (6)
Geometric parameters (Å, º) top
Cd1—N3i2.3051 (13)N2—C61.314 (2)
Cd1—N3ii2.3051 (13)N3—C51.3200 (19)
Cd1—O3iii2.3256 (12)N3—C61.355 (2)
Cd1—O32.3256 (12)N3—Cd1ii2.3051 (13)
Cd1—O1iii2.3408 (11)C1—C3iv1.385 (2)
Cd1—O12.3408 (11)C1—C21.392 (2)
O1—C41.2750 (19)C2—C31.394 (2)
O2—C41.233 (2)C2—C41.517 (2)
O3—H3A0.88 (3)C3—C1iv1.385 (2)
O3—H3B0.92 (3)C3—H30.9300
N1—C51.3274 (19)C5—H50.9300
N1—N21.3570 (18)C6—H60.9300
N1—C11.4299 (17)
N3i—Cd1—N3ii104.68 (7)C6—N2—N1102.56 (13)
N3i—Cd1—O3iii164.04 (5)C5—N3—C6103.35 (13)
N3ii—Cd1—O3iii85.98 (5)C5—N3—Cd1ii123.03 (11)
N3i—Cd1—O385.98 (5)C6—N3—Cd1ii130.17 (11)
N3ii—Cd1—O3164.04 (5)C3iv—C1—C2121.92 (13)
O3iii—Cd1—O386.32 (7)C3iv—C1—N1116.31 (13)
N3i—Cd1—O1iii83.88 (4)C2—C1—N1121.77 (13)
N3ii—Cd1—O1iii93.98 (4)C1—C2—C3117.13 (13)
O3iii—Cd1—O1iii83.55 (4)C1—C2—C4125.82 (13)
O3—Cd1—O1iii99.03 (4)C3—C2—C4116.98 (13)
N3i—Cd1—O193.98 (4)C1iv—C3—C2120.95 (14)
N3ii—Cd1—O183.88 (4)C1iv—C3—H3119.5
O3iii—Cd1—O199.03 (4)C2—C3—H3119.5
O3—Cd1—O183.55 (4)O2—C4—O1125.57 (14)
O1iii—Cd1—O1176.50 (6)O2—C4—C2116.66 (14)
C4—O1—Cd1121.29 (10)O1—C4—C2117.74 (13)
Cd1—O3—H3A124.3 (17)N3—C5—N1109.83 (14)
Cd1—O3—H3B95.2 (18)N3—C5—H5125.1
H3A—O3—H3B108 (2)N1—C5—H5125.1
C5—N1—N2110.06 (12)N2—C6—N3114.19 (14)
C5—N1—C1126.57 (13)N2—C6—H6122.9
N2—N1—C1123.20 (12)N3—C6—H6122.9
C5—N1—N2—C60.07 (19)Cd1—O1—C4—C2162.87 (10)
C1—N1—N2—C6175.63 (15)C1—C2—C4—O2143.50 (18)
C5—N1—C1—C3iv50.1 (2)C3—C2—C4—O239.5 (2)
N2—N1—C1—C3iv124.72 (17)C1—C2—C4—O138.4 (2)
C5—N1—C1—C2130.37 (17)C3—C2—C4—O1138.58 (16)
N2—N1—C1—C254.8 (2)C6—N3—C5—N10.21 (18)
C3iv—C1—C2—C30.0 (3)Cd1ii—N3—C5—N1161.12 (10)
N1—C1—C2—C3179.53 (14)N2—N1—C5—N30.19 (19)
C3iv—C1—C2—C4177.03 (16)C1—N1—C5—N3175.56 (14)
N1—C1—C2—C43.4 (2)N1—N2—C6—N30.1 (2)
C1—C2—C3—C1iv0.0 (3)C5—N3—C6—N20.2 (2)
C4—C2—C3—C1iv177.30 (15)Cd1ii—N3—C6—N2159.15 (13)
Cd1—O1—C4—O219.3 (2)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x, y+1, z; (iii) x, y, z+1/2; (iv) x+1/2, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C6—H6···O3v0.932.563.428 (2)156
C5—H5···N2vi0.932.253.176 (2)172
O3—H3B···O20.92 (3)1.77 (3)2.6711 (19)165 (3)
O3—H3A···O1vii0.88 (3)1.89 (3)2.7720 (18)175 (3)
Symmetry codes: (v) x, y+1, z+1/2; (vi) x, y+1, z1/2; (vii) x, y, z+1/2.
 

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