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In the title mixed-ligand metal-organic polymeric compound, [Cd(C10H8O4)(C8H12N6)]n or [Cd(PBEA)(BTB)]n [H2PBEA is benzene-1,4-diacetic acid and BTB is 1,4-bis­(1,2,4-triazol-1-yl)butane], the asymmetric unit contains one CdII ion, one BTB mol­ecule and one PBEA2- anion. The CdII ion is in a slightly distorted penta­gonal-bipyramidal geometry, coordinated by five carboxyl­ate O atoms from three distinct PBEA2- anions and by two BTB N atoms. There are two coordination patterns for the carboxyl­ate groups of the PBEA2- ligand, one being a [mu]1-[eta]1:[eta]1 chelating mode and the other a [mu]2-[eta]2:[eta]1 bridging mode, while the BTB mol­ecule shows a trans-trans-trans conformation. The crystal structure is constructed from the secondary building unit (SBU) [Cd2(CO2)4N2O2], in which the two metal centres are held together by two PBEA2- linkers. The SBU is connected by BTB and PBEA2- bridges to form a two-dimensional grid-like (4,4) layer with meshes of dimensions 14.69 × 11.28 Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270111011413/qs3003sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270111011413/qs3003Isup2.hkl
Contains datablock I

CCDC reference: 829689

Comment top

Considerable attention has been paid to the construction of highly connected metal–organic frameworks (MOFs) with enhanced stability and stable porosity, not only because of their fascinating structures and topologies but also owing to their potential applications in many fields (Kitagawa et al., 2004; Ferey et al., 2005; Roy et al., 2009; Zhang et al., 2009; Jiang et al., 2010). A feasible pathway toward highly connected MOFs is to use the polynuclear metal cluster as a secondary building unit (SBU), because this cluster can effectively reduce the steric hindrance between organic ligands. The mainstream method of constructing such clusters is to utilize carboxylate-containing ligands, since carboxylate groups have excellent coordination capability and flexible coordination patterns. Furthermore, carboxylate groups can prompt core aggregation via bridging metal ions (Eddaoudi et al., 2001).

Compared with the corresponding rigid terephthalic acid, benzene-1,4-diacetic acid (H2PBEA) may show a variety of coordination modes and conformations owing to the increased flexibility of its two carboxylate groups (Pan et al., 2003; Chen et al., 2006; Braverman & LaDuca, 2007; Wang, Yang et al., 2008 or Wang, Zhang et al., 2008). Meanwhile, 1,4-bis(1,2,4-triazol-1-yl)butane (BTB) can adopt different conformations on the basis of the relative orientation of its CH2 groups (Li et al., 2006; Gu et al., 2008; Wang, Yang et al., 2008 or Wang, Zhang et al., 2008; Zhu et al., 2009). However, to the best of our knowledge, coordination polymers constructed from H2PBEA and BTB ligands have not been documented so far. Here, we have selected H2PBEA and BTB as organic linkers, generating the title new CdII coordination polymer, [Cd(BTB)(PBEA)]n, (I), the crystal structure of which we now report.

Compound (I) crystallizes in the monoclinic space group P21/c, and the asymmetric unit contains one CdII ion, one PBEA2- ligand and one BTB molecule. Each CdII centre is seven-coordinated by two triazole N atoms (N1 and N4v [(iii) in Fig. 1?]) from two different BTB ligands and five O atoms (O1, O2, O3i, O4i and O4ii) from three distinct PBEA2- ligands, resulting in a distorted pentagonal-bipyramid geometry (Fig. 1) [symmetry codes: (i) x - 1, y, z - 1; (ii) -x + 2, -y + 1, -z + 1; (v) [(iii)?] x, y, z - 1]. The equatorial plane is defined by the carboxylate O atoms, while the axial positions are occupied by two BTB N atoms. The Cd—N bond lengths are 2.323 (2) and 2.324 (2) Å, while the Cd—O bond lengths vary greatly from 2.3175 (17) to 2.4986(17 Å. The average Cd—O and Cd—N distances in (I) are comparable with those reported for Cd-based compounds (Liu et al., 2008).

Importantly, each H2PBEA ligand in (I) is completely deprotonated and links three CdII atoms, while there are two coordination patterns for the PBEA2- ligand, one in a µ1-η1:η1 chelating mode and the other in a µ2-η2:η1 briding mode. Two crystallographically equivalent CdII atoms are bridged by two tridentate bridging carboxylate groups to form a binuclear motif (the SBU), with a Cd—Cd separation of 3.985 (3) Å, and the SBUs are joined by PBEA2- ligands to form an infinite ladder-like one-dimensional chain along (110). The separation between the SBUs in the chain is 11.2773 (6) Å. Furthermore, a two-dimensional layer (Fig. 2) perpendicular to the b axis is formed by SBUs double-joined by both BTB and PBEA2- units. The Miller indices of this plane are (220), in which the BTB molecule shows a trans-trans-trans conformation with a Cd···Cd separation of 14.6837 (8). These sheets are further arranged parallel to the (100) plane and connected by hydrogen bonds, which are formed between alkyl atom C3 and a neighbouring carboxylate atom O3 [C3—H3B···O3vi; symmetry code: (vi) -1 + x, 1/2 - y, -1/2 + z].

In conclusion, we have synthesized a two-dimensional coordination polymer based on the secondary building unit [Cd2(CO2)4N2O2], in which the PBEA2- ligand forms a one-dimensional chain based on a dinuclear Cd2 SBU and the BTB ligand is used to extend the framework.

Related literature top

For related literature, see: Braverman & LaDuca (2007); Chen et al. (2006); Eddaoudi et al. (2001); Ferey et al. (2005); Gu et al. (2008); Jiang et al. (2010); Kitagawa et al. (2004); Li et al. (2006); Liu et al. (2008); Pan et al. (2003); Roy et al. (2009); Wang, Yang, Liu, Li & Zhang (2008); Wang, Zhang, Yue & Zhang (2008); Zhang et al. (2009); Zhu et al. (2009).

Experimental top

A mixture of Cd(NO3)2.6H2O (34.5 mg, 0.1 mmol), H2PBEA (19.4 mg, 0.1 mmol), BTB (19.2 mg, 0.1 mmol) and NaOH (8.0 mg, 0.2 mmol) in H2O (10 ml) was sealed in a 16 ml Teflon-lined stainless steel container and heated at 413 K for 72 h. After cooling to room temperature, colourless [White given in CIF - please clarify] block crystals of (I) were collected by filtration and washed several times with water and ethanol (yield 32.5%, based on H2PBEA). Elemental analysis for C18H20CdN6O4 (Mr = 496.81): C 43.52, H 4.06, N 16.92%; found: 43.61, H 4.08, N 16.94%.

Refinement top

H atoms were placed in calculated positions and refined using a riding model, with C—H = 0.93 (triazole) or 0.97 Å (methylene), and with Uiso(H) = 1.2Ueq(C).

Computing details top

Data collection: SMART (Bruker 2000); cell refinement: SAINT (Bruker 2000); data reduction: SAINT (Bruker 2000); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. A view of the local coordination of the CdII cations in (I), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) x - 1, y, z - 1; (ii) -x + 2, -y + 1, -z + 1; (v) [Should this be (iii)?] x, y, z - 1.] [Please provide a revised plot showing a sharper image and with no atom labels touching atoms or bonds]
[Figure 2] Fig. 2. A view of the two-dimensional framework of (I). [Please provide a sharper plot on a white background to improve clarity]
poly[(µ5-benzene-1,4-diacetato)[µ2-1,4-bis(1,2,4-triazol- 1-yl)butane]cadmium(II)] top
Crystal data top
[Cd(C10H8O4)(C8H12N6)]F(000) = 1000
Mr = 496.81Dx = 1.743 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5534 reflections
a = 9.8072 (5) Åθ = 2.2–28.1°
b = 17.1235 (9) ŵ = 1.19 mm1
c = 14.6837 (6) ÅT = 290 K
β = 129.866 (2)°Block, white
V = 1892.68 (17) Å30.25 × 0.21 × 0.17 mm
Z = 4
Data collection top
Bruker SMART? CCD area-detector
diffractometer
3380 independent reflections
Radiation source: fine-focus sealed tube2930 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
ϕ and ω scansθmax = 25.1°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 117
Tmin = 0.75, Tmax = 0.816k = 2020
9517 measured reflectionsl = 817
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)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.060H atoms treated by a mixture of independent and constrained refinement
S = 0.90 w = 1/[σ2(Fo2) + (0.0387P)2]
where P = (Fo2 + 2Fc2)/3
3380 reflections(Δ/σ)max = 0.004
266 parametersΔρmax = 0.66 e Å3
0 restraintsΔρmin = 0.69 e Å3
Crystal data top
[Cd(C10H8O4)(C8H12N6)]V = 1892.68 (17) Å3
Mr = 496.81Z = 4
Monoclinic, P21/cMo Kα radiation
a = 9.8072 (5) ŵ = 1.19 mm1
b = 17.1235 (9) ÅT = 290 K
c = 14.6837 (6) Å0.25 × 0.21 × 0.17 mm
β = 129.866 (2)°
Data collection top
Bruker SMART? CCD area-detector
diffractometer
3380 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
2930 reflections with I > 2σ(I)
Tmin = 0.75, Tmax = 0.816Rint = 0.050
9517 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0240 restraints
wR(F2) = 0.060H atoms treated by a mixture of independent and constrained refinement
S = 0.90Δρmax = 0.66 e Å3
3380 reflectionsΔρmin = 0.69 e Å3
266 parameters
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
N40.7533 (3)0.40203 (12)0.97579 (19)0.0372 (5)
C70.9193 (4)0.39807 (18)1.0123 (3)0.0491 (7)
H71.01910.39101.09140.059*
N50.9295 (3)0.40501 (15)0.9278 (2)0.0555 (7)
C80.6561 (4)0.41168 (15)0.8605 (3)0.0416 (6)
N60.7559 (3)0.41408 (11)0.82959 (19)0.0388 (5)
C60.7063 (4)0.43112 (16)0.7140 (2)0.0439 (6)
Cd10.672989 (19)0.413547 (9)0.093614 (13)0.02599 (8)
O10.9121 (2)0.31542 (10)0.22481 (15)0.0437 (4)
O20.9654 (2)0.44107 (10)0.25622 (15)0.0395 (4)
O31.4234 (2)0.32343 (10)0.95406 (15)0.0416 (4)
O41.3812 (2)0.44795 (10)0.92418 (15)0.0475 (5)
N10.5945 (3)0.38750 (13)0.21005 (18)0.0372 (5)
N20.4250 (3)0.37661 (13)0.26298 (19)0.0422 (5)
N30.5930 (3)0.34905 (11)0.35077 (17)0.0332 (4)
C10.4337 (4)0.39860 (15)0.1806 (2)0.0378 (6)
H10.33740.41990.10840.045*
C20.6891 (3)0.35636 (15)0.3173 (2)0.0396 (6)
H20.80760.34160.36290.048*
C30.6424 (3)0.31997 (14)0.4616 (2)0.0381 (6)
H3A0.75250.29080.50420.046*
H3B0.55100.28490.44450.046*
C40.6657 (3)0.38653 (15)0.5381 (2)0.0338 (5)
H4A0.56300.42060.49030.041*
H4B0.76920.41670.56470.041*
C50.6885 (3)0.35974 (14)0.6472 (2)0.0344 (5)
H5A0.58620.32930.62230.041*
H5B0.79360.32730.69790.041*
H6A0.79560.46540.72630.041*
H6B0.59440.45910.66640.041*
C91.0126 (3)0.37081 (14)0.2853 (2)0.0305 (5)
C101.1984 (3)0.35538 (15)0.4023 (2)0.0375 (6)
H10A1.24020.30470.39980.045*
H10B1.28020.39490.41530.045*
C111.1911 (3)0.35738 (14)0.5017 (2)0.0323 (5)
C121.1880 (4)0.28948 (15)0.5520 (2)0.0464 (7)
H121.19670.24140.52650.056*
C131.1724 (4)0.29185 (15)0.6388 (2)0.0455 (7)
H131.17260.24530.67170.055*
C141.1564 (3)0.36186 (13)0.67815 (19)0.0298 (5)
C151.1600 (4)0.43003 (14)0.6287 (2)0.0385 (6)
H151.15050.47800.65390.046*
C161.1776 (4)0.42781 (14)0.5424 (2)0.0385 (6)
H161.18040.47440.51100.046*
C171.1427 (3)0.36511 (14)0.7745 (2)0.0328 (5)
H17A1.09470.31640.77690.039*
H17B1.06340.40700.75850.039*
C181.3254 (3)0.37895 (15)0.89228 (19)0.0283 (5)
H80.533 (4)0.4153 (14)0.804 (3)0.052 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N40.0407 (12)0.0471 (13)0.0331 (12)0.0077 (9)0.0280 (11)0.0051 (9)
C70.0410 (16)0.077 (2)0.0337 (15)0.0099 (14)0.0259 (14)0.0081 (14)
N50.0481 (15)0.088 (2)0.0446 (15)0.0125 (12)0.0365 (14)0.0116 (13)
C80.0374 (15)0.0565 (18)0.0354 (15)0.0056 (12)0.0254 (14)0.0037 (12)
N60.0462 (13)0.0463 (13)0.0353 (13)0.0107 (9)0.0313 (12)0.0066 (9)
C60.0589 (17)0.0515 (16)0.0366 (15)0.0124 (13)0.0376 (14)0.0109 (12)
Cd10.02463 (11)0.03296 (12)0.02093 (11)0.00226 (6)0.01485 (9)0.00190 (6)
O10.0374 (9)0.0393 (10)0.0387 (10)0.0009 (8)0.0173 (9)0.0012 (8)
O20.0369 (9)0.0343 (9)0.0349 (10)0.0067 (8)0.0173 (8)0.0022 (8)
O30.0347 (10)0.0367 (10)0.0356 (10)0.0058 (8)0.0144 (9)0.0030 (8)
O40.0363 (9)0.0284 (10)0.0425 (11)0.0005 (8)0.0091 (9)0.0027 (8)
N10.0377 (12)0.0489 (12)0.0311 (11)0.0029 (10)0.0249 (10)0.0005 (10)
N20.0409 (12)0.0551 (14)0.0404 (13)0.0016 (11)0.0306 (11)0.0036 (11)
N30.0371 (11)0.0391 (11)0.0300 (11)0.0030 (9)0.0245 (10)0.0019 (9)
C10.0382 (14)0.0465 (15)0.0313 (14)0.0000 (11)0.0234 (13)0.0003 (11)
C20.0357 (13)0.0557 (16)0.0337 (14)0.0014 (12)0.0251 (12)0.0026 (12)
C30.0460 (14)0.0417 (15)0.0373 (14)0.0012 (11)0.0317 (13)0.0050 (11)
C40.0327 (13)0.0430 (13)0.0298 (13)0.0030 (11)0.0220 (12)0.0019 (11)
C50.0327 (12)0.0460 (15)0.0310 (13)0.0013 (11)0.0235 (11)0.0056 (11)
C90.0295 (12)0.0428 (15)0.0244 (12)0.0075 (11)0.0197 (11)0.0061 (11)
C100.0291 (12)0.0455 (15)0.0333 (14)0.0099 (11)0.0179 (12)0.0047 (11)
C110.0232 (11)0.0396 (14)0.0239 (12)0.0056 (10)0.0104 (10)0.0025 (10)
C120.0653 (18)0.0315 (14)0.0421 (15)0.0099 (12)0.0344 (15)0.0003 (12)
C130.0655 (18)0.0294 (13)0.0410 (15)0.0016 (12)0.0338 (15)0.0039 (11)
C140.0228 (11)0.0324 (13)0.0232 (12)0.0028 (9)0.0097 (10)0.0011 (9)
C150.0465 (15)0.0293 (13)0.0335 (14)0.0011 (11)0.0229 (13)0.0032 (10)
C160.0478 (15)0.0295 (13)0.0346 (14)0.0019 (11)0.0249 (13)0.0036 (10)
C170.0255 (12)0.0374 (14)0.0292 (13)0.0014 (10)0.0146 (11)0.0009 (10)
C180.0283 (12)0.0324 (13)0.0263 (12)0.0032 (10)0.0184 (11)0.0061 (10)
Geometric parameters (Å, º) top
N4—C81.316 (3)N3—C21.320 (3)
N4—C71.351 (4)N3—C31.456 (3)
N4—Cd1i2.324 (2)C1—H10.9300
C7—N51.311 (4)C2—H20.9300
C7—H70.9300C3—C41.511 (3)
N5—N61.362 (3)C3—H3A0.9700
C8—N61.317 (3)C3—H3B0.9700
C8—H80.93 (3)C4—C51.539 (3)
N6—C61.464 (3)C4—H4A0.9700
C6—C51.505 (3)C4—H4B0.9700
C6—H6A0.9700C5—H5A0.9700
C6—H6B0.9690C5—H5B0.9700
Cd1—O22.3171 (17)C9—C101.526 (3)
Cd1—N4ii2.324 (2)C10—C111.506 (3)
Cd1—N12.3243 (19)C10—H10A0.9700
Cd1—O4iii2.3662 (17)C10—H10B0.9700
Cd1—O4iv2.4077 (17)C11—C161.389 (3)
Cd1—O3iii2.4780 (17)C11—C121.388 (4)
Cd1—O12.4984 (17)C12—C131.380 (4)
O1—C91.240 (3)C12—H120.9300
O2—C91.261 (3)C13—C141.382 (3)
O3—C181.238 (3)C13—H130.9300
O3—Cd1v2.4780 (17)C14—C151.387 (3)
O4—C181.260 (3)C14—C171.506 (3)
O4—Cd1v2.3662 (17)C15—C161.385 (4)
O4—Cd1iv2.4077 (17)C15—H150.9300
N1—C21.323 (3)C16—H160.9300
N1—C11.355 (3)C17—C181.512 (3)
N2—C11.320 (3)C17—H17A0.9700
N2—N31.369 (3)C17—H17B0.9700
C8—N4—C7102.2 (2)N3—C2—H2124.5
C8—N4—Cd1i129.44 (18)N1—C2—H2124.5
C7—N4—Cd1i127.35 (18)N3—C3—C4110.9 (2)
N5—C7—N4115.0 (3)N3—C3—H3A109.5
N5—C7—H7122.5C4—C3—H3A109.5
N4—C7—H7122.5N3—C3—H3B109.5
C7—N5—N6102.2 (2)C4—C3—H3B109.5
N4—C8—N6111.2 (2)H3A—C3—H3B108.1
N4—C8—H8128.3 (18)C3—C4—C5113.6 (2)
N6—C8—H8120.5 (18)C3—C4—H4A108.8
C8—N6—N5109.4 (2)C5—C4—H4A108.8
C8—N6—C6129.6 (2)C3—C4—H4B108.8
N5—N6—C6120.8 (2)C5—C4—H4B108.8
N6—C6—C5114.0 (2)H4A—C4—H4B107.7
N6—C6—H6A108.4C6—C5—C4108.36 (19)
C5—C6—H6A109.0C6—C5—H5A110.0
N6—C6—H6B108.5C4—C5—H5A110.0
C5—C6—H6B109.1C6—C5—H5B110.0
H6A—C6—H6B107.7C4—C5—H5B110.0
O2—Cd1—N4ii89.90 (7)H5A—C5—H5B108.4
O2—Cd1—N193.20 (7)O1—C9—O2122.4 (2)
N4ii—Cd1—N1164.07 (8)O1—C9—C10120.1 (2)
O2—Cd1—O4iii153.73 (7)O2—C9—C10117.4 (2)
N4ii—Cd1—O4iii89.83 (7)C11—C10—C9108.84 (18)
N1—Cd1—O4iii94.22 (7)C11—C10—H10A109.9
O2—Cd1—O4iv87.29 (6)C9—C10—H10A109.9
N4ii—Cd1—O4iv99.17 (7)C11—C10—H10B109.9
N1—Cd1—O4iv96.59 (7)C9—C10—H10B109.9
O4iii—Cd1—O4iv66.84 (7)H10A—C10—H10B108.3
O2—Cd1—O3iii153.22 (6)C16—C11—C12117.3 (2)
N4ii—Cd1—O3iii87.58 (7)C16—C11—C10120.8 (2)
N1—Cd1—O3iii82.62 (7)C12—C11—C10121.8 (2)
O4iii—Cd1—O3iii52.97 (5)C13—C12—C11121.4 (2)
O4iv—Cd1—O3iii119.43 (6)C13—C12—H12119.3
O2—Cd1—O154.00 (6)C11—C12—H12119.3
N4ii—Cd1—O185.33 (7)C12—C13—C14121.4 (2)
N1—Cd1—O183.89 (7)C12—C13—H13119.3
O4iii—Cd1—O1152.00 (6)C14—C13—H13119.3
O4iv—Cd1—O1141.16 (6)C13—C14—C15117.6 (2)
O3iii—Cd1—O199.21 (6)C13—C14—C17121.8 (2)
C9—O1—Cd187.72 (14)C15—C14—C17120.6 (2)
C9—O2—Cd195.64 (14)C14—C15—C16121.1 (2)
C18—O3—Cd1v91.11 (14)C14—C15—H15119.5
C18—O4—Cd1v95.84 (14)C16—C15—H15119.5
C18—O4—Cd1iv150.54 (15)C11—C16—C15121.3 (2)
Cd1v—O4—Cd1iv113.16 (7)C11—C16—H16119.4
C2—N1—C1102.8 (2)C15—C16—H16119.4
C2—N1—Cd1129.93 (17)C14—C17—C18109.06 (18)
C1—N1—Cd1127.22 (17)C14—C17—H17A109.9
C1—N2—N3102.5 (2)C18—C17—H17A109.9
C2—N3—N2109.38 (19)C14—C17—H17B109.9
C2—N3—C3130.1 (2)C18—C17—H17B109.9
N2—N3—C3120.53 (18)H17A—C17—H17B108.3
N2—C1—N1114.4 (2)O3—C18—O4120.0 (2)
N2—C1—H1122.8O3—C18—C17120.8 (2)
N1—C1—H1122.8O4—C18—C17119.1 (2)
N3—C2—N1111.0 (2)
Symmetry codes: (i) x, y, z+1; (ii) x, y, z1; (iii) x1, y, z1; (iv) x+2, y+1, z+1; (v) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3—H3B···O3vi0.972.293.220 (3)160
Symmetry code: (vi) x1, y+1/2, z1/2.

Experimental details

Crystal data
Chemical formula[Cd(C10H8O4)(C8H12N6)]
Mr496.81
Crystal system, space groupMonoclinic, P21/c
Temperature (K)290
a, b, c (Å)9.8072 (5), 17.1235 (9), 14.6837 (6)
β (°) 129.866 (2)
V3)1892.68 (17)
Z4
Radiation typeMo Kα
µ (mm1)1.19
Crystal size (mm)0.25 × 0.21 × 0.17
Data collection
DiffractometerBruker SMART? CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2000)
Tmin, Tmax0.75, 0.816
No. of measured, independent and
observed [I > 2σ(I)] reflections
9517, 3380, 2930
Rint0.050
(sin θ/λ)max1)0.597
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.024, 0.060, 0.90
No. of reflections3380
No. of parameters266
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.66, 0.69

Computer programs: SMART (Bruker 2000), SAINT (Bruker 2000), SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 1999).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3—H3B···O3i0.972.293.220 (3)159.6
Symmetry code: (i) x1, y+1/2, z1/2.
 

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