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A novel two-dimensional CdII coordination framework, poly[[[μ-1,3-bis­(2-methyl-1H-imidazol-1-yl)benzene-κ2N:N′](μ-1,3-phenyl­enedi­acetato-κ4O,O′:O′′,O′′′)cadmium(II)] dihydrate], {[Cd(C10H8O4)(C14H14N4)]·2H2O}n or {[Cd(PDA)(1,3-BMIB)]·2H2O}n [1,3-BMIB is 1,3-bis­(2-methyl-1H-imidazol-1-yl)benzene and H2PDA is 1,3-phenyl­enedi­acetic acid], has been prepared and characterized using IR, elemental analysis, thermal analysis and single-crystal X-ray diffraction, the latter revealing that the compound is a (4,4) grid coordination polymer with layers oriented parallel to the bc crystal planes. In the crystal, adjacent layers are further connected by O—H...O and C—H...O hydrogen bonds, forming a three-dimensional structure in the solid state. In addition, the compound exhibits strong fluorescence emissions and shows photocatalytic activity for the degradation of methyl­ene blue in the solid state at room temperature.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618015061/lf3078sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618015061/lf3078Isup2.hkl
Contains datablock I

CCDC reference: 1875220

Computing details top

Data collection: APEX3 (Bruker, 2018); cell refinement: SAINT (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXS2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b).

Poly[[[µ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene-κ2N:N'](µ-1,3-phenylenediacetato-κ4O,O':O'',O''')cadmium(II)] dihydrate] top
Crystal data top
[Cd(C10H8O4)(C14H14N4)]·2H2OZ = 2
Mr = 578.89F(000) = 588
Triclinic, P1Dx = 1.561 Mg m3
a = 9.643 (8) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.934 (9) ÅCell parameters from 9712 reflections
c = 11.787 (9) Åθ = 2.1–27.8°
α = 95.776 (15)°µ = 0.93 mm1
β = 94.925 (16)°T = 296 K
γ = 91.207 (17)°Block, colorless
V = 1231.4 (17) Å30.21 × 0.19 × 0.17 mm
Data collection top
Bruker APEXII CCD area detector
diffractometer
3414 reflections with I > 2σ(I)
phi and ω scansRint = 0.054
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
θmax = 26.0°, θmin = 1.9°
Tmin = 0.822, Tmax = 0.853h = 1111
10600 measured reflectionsk = 1313
4813 independent reflectionsl = 1414
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.047H-atom parameters constrained
wR(F2) = 0.119 w = 1/[σ2(Fo2) + (0.057P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.96(Δ/σ)max < 0.001
4813 reflectionsΔρmax = 0.53 e Å3
318 parametersΔρmin = 1.25 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.5720 (6)0.5366 (5)0.3536 (5)0.0492 (14)
C20.4889 (6)0.6532 (5)0.3630 (5)0.0566 (15)
H2A0.39770.63240.38580.068*
H2B0.53480.70990.42400.068*
C30.4687 (5)0.7199 (4)0.2561 (4)0.0384 (12)
C40.4411 (5)0.8452 (4)0.2692 (4)0.0387 (12)
H40.44200.88470.34290.046*
C50.4124 (5)0.9138 (4)0.1770 (4)0.0373 (11)
C60.4132 (5)0.8547 (5)0.0664 (5)0.0441 (13)
H60.39340.89790.00330.053*
C70.4437 (5)0.7317 (5)0.0515 (4)0.0467 (13)
H70.44800.69360.02220.056*
C80.4679 (5)0.6635 (5)0.1440 (4)0.0441 (13)
H80.48380.57980.13140.053*
C90.3755 (5)1.0466 (5)0.1959 (5)0.0514 (14)
H9A0.29321.05270.23780.062*
H9B0.35251.07680.12220.062*
C100.4919 (6)1.1288 (4)0.2617 (5)0.0430 (13)
C110.8077 (5)0.4551 (4)0.1327 (4)0.0409 (12)
H110.76100.52550.15630.049*
C120.8605 (5)0.4340 (4)0.0319 (4)0.0372 (11)
H120.85630.48460.02720.045*
C130.9025 (5)0.2775 (4)0.1342 (4)0.0371 (11)
C140.9934 (5)0.2616 (4)0.0594 (4)0.0326 (11)
C150.9205 (5)0.2427 (4)0.1669 (4)0.0367 (11)
H150.82800.26470.17820.044*
C160.9904 (5)0.1897 (4)0.2570 (4)0.0359 (11)
C171.1256 (5)0.1554 (5)0.2422 (4)0.0440 (13)
H171.17040.12100.30400.053*
C181.1954 (5)0.1726 (5)0.1333 (5)0.0463 (13)
H181.28630.14680.12180.056*
C191.1303 (5)0.2277 (4)0.0419 (4)0.0406 (12)
H191.17810.24170.03030.049*
C200.8581 (5)0.0650 (5)0.4251 (4)0.0443 (13)
H200.86690.01320.40120.053*
C210.7859 (6)0.0949 (5)0.5218 (4)0.0476 (13)
H210.73580.03970.57620.057*
C220.8798 (5)0.2656 (5)0.4339 (4)0.0398 (12)
C230.9483 (6)0.1562 (5)0.1687 (5)0.0543 (15)
H23A1.02960.16810.22200.081*
H23B0.96980.10430.10220.081*
H23C0.87490.11790.20400.081*
C240.9242 (6)0.3968 (5)0.4025 (5)0.0607 (16)
H24A0.89820.44350.46530.091*
H24B1.02340.40260.38540.091*
H24C0.87970.42880.33650.091*
Cd10.69218 (4)0.31120 (3)0.33160 (3)0.03812 (14)
N10.8321 (4)0.3580 (4)0.1972 (3)0.0386 (10)
N20.9233 (4)0.3206 (3)0.0334 (3)0.0319 (9)
N30.9157 (4)0.1731 (4)0.3693 (3)0.0396 (10)
N40.7984 (4)0.2198 (4)0.5267 (3)0.0412 (10)
O10.5250 (4)0.4471 (3)0.2838 (4)0.0656 (12)
O20.6833 (4)0.5293 (4)0.4142 (3)0.0666 (12)
O30.6054 (4)1.1358 (4)0.2180 (3)0.0596 (11)
O40.4722 (4)1.1873 (4)0.3549 (3)0.0663 (11)
O50.2362 (5)0.3928 (4)0.2076 (4)0.0873 (15)
H5A0.32170.41500.21930.131*
H5B0.21540.35410.26320.131*
O60.2129 (5)0.2639 (5)0.4184 (4)0.0955 (16)
H6B0.22630.32820.46540.143*
H6A0.29120.23050.41360.143*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.052 (4)0.054 (4)0.048 (3)0.016 (3)0.025 (3)0.020 (3)
C20.072 (4)0.059 (4)0.042 (3)0.026 (3)0.012 (3)0.009 (3)
C30.033 (3)0.045 (3)0.037 (3)0.003 (2)0.003 (2)0.003 (2)
C40.039 (3)0.041 (3)0.034 (3)0.007 (2)0.003 (2)0.007 (2)
C50.024 (2)0.038 (3)0.049 (3)0.004 (2)0.001 (2)0.004 (2)
C60.037 (3)0.046 (3)0.049 (3)0.010 (2)0.004 (2)0.010 (3)
C70.053 (3)0.051 (3)0.034 (3)0.007 (3)0.001 (2)0.005 (2)
C80.044 (3)0.037 (3)0.051 (3)0.004 (2)0.004 (3)0.001 (2)
C90.048 (3)0.044 (3)0.059 (4)0.001 (3)0.007 (3)0.004 (3)
C100.051 (3)0.026 (3)0.053 (3)0.000 (2)0.002 (3)0.010 (2)
C110.041 (3)0.035 (3)0.047 (3)0.002 (2)0.010 (2)0.005 (2)
C120.036 (3)0.038 (3)0.038 (3)0.005 (2)0.002 (2)0.006 (2)
C130.037 (3)0.040 (3)0.035 (3)0.001 (2)0.003 (2)0.003 (2)
C140.034 (3)0.033 (3)0.031 (3)0.002 (2)0.004 (2)0.001 (2)
C150.033 (3)0.041 (3)0.035 (3)0.005 (2)0.001 (2)0.001 (2)
C160.041 (3)0.037 (3)0.028 (3)0.003 (2)0.001 (2)0.002 (2)
C170.042 (3)0.052 (3)0.039 (3)0.009 (3)0.013 (2)0.002 (2)
C180.036 (3)0.049 (3)0.053 (3)0.011 (2)0.005 (3)0.001 (3)
C190.037 (3)0.046 (3)0.036 (3)0.002 (2)0.004 (2)0.001 (2)
C200.058 (3)0.034 (3)0.040 (3)0.007 (2)0.003 (3)0.001 (2)
C210.059 (3)0.042 (3)0.038 (3)0.011 (3)0.000 (3)0.008 (2)
C220.043 (3)0.047 (3)0.030 (3)0.005 (2)0.008 (2)0.005 (2)
C230.065 (4)0.049 (3)0.055 (3)0.017 (3)0.019 (3)0.021 (3)
C240.076 (4)0.048 (3)0.057 (4)0.008 (3)0.009 (3)0.011 (3)
Cd10.0474 (3)0.0384 (2)0.0285 (2)0.00463 (16)0.00428 (16)0.00203 (15)
N10.038 (2)0.041 (2)0.037 (2)0.0024 (19)0.0071 (19)0.0007 (19)
N20.034 (2)0.034 (2)0.028 (2)0.0013 (17)0.0035 (17)0.0031 (17)
N30.049 (3)0.038 (2)0.031 (2)0.004 (2)0.0011 (19)0.0017 (19)
N40.055 (3)0.041 (2)0.028 (2)0.011 (2)0.002 (2)0.0043 (18)
O10.061 (3)0.043 (2)0.088 (3)0.009 (2)0.004 (2)0.006 (2)
O20.076 (3)0.069 (3)0.051 (2)0.034 (2)0.010 (2)0.005 (2)
O30.054 (3)0.070 (3)0.051 (2)0.013 (2)0.008 (2)0.007 (2)
O40.066 (3)0.069 (3)0.060 (3)0.006 (2)0.013 (2)0.017 (2)
O50.070 (3)0.120 (4)0.066 (3)0.017 (3)0.009 (2)0.001 (3)
O60.065 (3)0.108 (4)0.106 (4)0.002 (3)0.009 (3)0.024 (3)
Geometric parameters (Å, º) top
C1—O21.246 (6)C16—C171.366 (7)
C1—O11.263 (7)C16—N31.445 (6)
C1—C21.520 (7)C17—C181.390 (7)
C2—C31.520 (7)C17—H170.9300
C2—H2A0.9700C18—C191.385 (7)
C2—H2B0.9700C18—H180.9300
C3—C41.397 (6)C19—H190.9300
C3—C81.400 (7)C20—C211.356 (7)
C4—C51.393 (6)C20—N31.375 (6)
C4—H40.9300C20—H200.9300
C5—C61.395 (7)C21—N41.376 (6)
C5—C91.502 (7)C21—H210.9300
C6—C71.380 (7)C22—N41.337 (6)
C6—H60.9300C22—N31.358 (6)
C7—C81.387 (7)C22—C241.490 (7)
C7—H70.9300C23—H23A0.9600
C8—H80.9300C23—H23B0.9600
C9—C101.529 (7)C23—H23C0.9600
C9—H9A0.9700C24—H24A0.9600
C9—H9B0.9700C24—H24B0.9600
C10—O41.245 (6)C24—H24C0.9600
C10—O31.253 (6)Cd1—N4i2.219 (4)
C11—C121.334 (7)Cd1—N12.256 (4)
C11—N11.379 (6)Cd1—O12.288 (4)
C11—H110.9300Cd1—O3ii2.322 (4)
C12—N21.393 (6)Cd1—O22.490 (4)
C12—H120.9300Cd1—O4ii2.543 (4)
C13—N11.329 (6)N4—Cd1iii2.219 (4)
C13—N21.350 (6)O3—Cd1iv2.322 (4)
C13—C231.491 (6)O4—Cd1iv2.543 (4)
C14—C191.383 (6)O5—H5A0.8500
C14—C151.389 (6)O5—H5B0.8500
C14—N21.439 (5)O6—H6B0.8500
C15—C161.391 (6)O6—H6A0.8500
C15—H150.9300
O2—C1—O1120.9 (5)C17—C18—H18119.8
O2—C1—C2120.6 (6)C14—C19—C18119.2 (4)
O1—C1—C2118.5 (5)C14—C19—H19120.4
C3—C2—C1116.6 (4)C18—C19—H19120.4
C3—C2—H2A108.1C21—C20—N3106.5 (4)
C1—C2—H2A108.1C21—C20—H20126.8
C3—C2—H2B108.1N3—C20—H20126.8
C1—C2—H2B108.1C20—C21—N4109.2 (5)
H2A—C2—H2B107.3C20—C21—H21125.4
C4—C3—C8117.0 (4)N4—C21—H21125.4
C4—C3—C2118.2 (4)N4—C22—N3109.3 (4)
C8—C3—C2124.7 (5)N4—C22—C24126.7 (4)
C5—C4—C3123.1 (4)N3—C22—C24124.0 (4)
C5—C4—H4118.5C13—C23—H23A109.5
C3—C4—H4118.5C13—C23—H23B109.5
C4—C5—C6118.3 (4)H23A—C23—H23B109.5
C4—C5—C9120.8 (5)C13—C23—H23C109.5
C6—C5—C9120.8 (5)H23A—C23—H23C109.5
C7—C6—C5119.6 (5)H23B—C23—H23C109.5
C7—C6—H6120.2C22—C24—H24A109.5
C5—C6—H6120.2C22—C24—H24B109.5
C6—C7—C8121.5 (5)H24A—C24—H24B109.5
C6—C7—H7119.2C22—C24—H24C109.5
C8—C7—H7119.2H24A—C24—H24C109.5
C7—C8—C3120.4 (5)H24B—C24—H24C109.5
C7—C8—H8119.8N4i—Cd1—N1114.26 (15)
C3—C8—H8119.8N4i—Cd1—O1145.18 (16)
C5—C9—C10113.7 (4)N1—Cd1—O194.83 (16)
C5—C9—H9A108.8N4i—Cd1—O3ii98.13 (15)
C10—C9—H9A108.8N1—Cd1—O3ii91.32 (15)
C5—C9—H9B108.8O1—Cd1—O3ii99.96 (15)
C10—C9—H9B108.8N4i—Cd1—O2103.33 (14)
H9A—C9—H9B107.7N1—Cd1—O293.06 (14)
O4—C10—O3122.0 (5)O1—Cd1—O254.14 (14)
O4—C10—C9120.3 (5)O3ii—Cd1—O2154.00 (14)
O3—C10—C9117.8 (5)N4i—Cd1—O4ii88.39 (15)
C12—C11—N1110.5 (4)N1—Cd1—O4ii141.31 (14)
C12—C11—H11124.7O1—Cd1—O4ii79.21 (15)
N1—C11—H11124.7O3ii—Cd1—O4ii53.13 (13)
C11—C12—N2105.7 (4)O2—Cd1—O4ii112.59 (14)
C11—C12—H12127.2C13—N1—C11106.1 (4)
N2—C12—H12127.2C13—N1—Cd1125.4 (3)
N1—C13—N2110.0 (4)C11—N1—Cd1122.4 (3)
N1—C13—C23124.9 (4)C13—N2—C12107.7 (4)
N2—C13—C23125.1 (4)C13—N2—C14127.8 (4)
C19—C14—C15121.3 (4)C12—N2—C14124.5 (4)
C19—C14—N2120.6 (4)C22—N3—C20108.1 (4)
C15—C14—N2118.0 (4)C22—N3—C16124.9 (4)
C14—C15—C16117.7 (4)C20—N3—C16126.8 (4)
C14—C15—H15121.1C22—N4—C21106.9 (4)
C16—C15—H15121.1C22—N4—Cd1iii131.2 (3)
C17—C16—C15122.2 (4)C21—N4—Cd1iii121.8 (3)
C17—C16—N3120.2 (4)C1—O1—Cd196.9 (3)
C15—C16—N3117.7 (4)C1—O2—Cd187.9 (3)
C16—C17—C18119.1 (5)C10—O3—Cd1iv96.5 (3)
C16—C17—H17120.5C10—O4—Cd1iv86.4 (3)
C18—C17—H17120.5H5A—O5—H5B108.0
C19—C18—C17120.5 (5)H6B—O6—H6A107.1
C19—C18—H18119.8
O2—C1—C2—C3118.2 (6)C12—C11—N1—Cd1152.9 (3)
O1—C1—C2—C362.4 (7)N1—C13—N2—C121.0 (5)
C1—C2—C3—C4156.7 (5)C23—C13—N2—C12177.5 (5)
C1—C2—C3—C827.1 (8)N1—C13—N2—C14179.3 (4)
C8—C3—C4—C50.6 (7)C23—C13—N2—C140.8 (8)
C2—C3—C4—C5175.9 (5)C11—C12—N2—C131.4 (5)
C3—C4—C5—C60.9 (7)C11—C12—N2—C14179.8 (4)
C3—C4—C5—C9176.5 (5)C19—C14—N2—C1358.1 (7)
C4—C5—C6—C70.7 (7)C15—C14—N2—C13123.4 (5)
C9—C5—C6—C7178.2 (5)C19—C14—N2—C12123.8 (5)
C5—C6—C7—C82.8 (8)C15—C14—N2—C1254.7 (6)
C6—C7—C8—C33.1 (8)N4—C22—N3—C201.8 (6)
C4—C3—C8—C71.4 (7)C24—C22—N3—C20179.2 (5)
C2—C3—C8—C7177.7 (5)N4—C22—N3—C16173.1 (4)
C4—C5—C9—C1062.7 (7)C24—C22—N3—C165.9 (8)
C6—C5—C9—C10119.9 (5)C21—C20—N3—C221.2 (6)
C5—C9—C10—O4119.8 (5)C21—C20—N3—C16173.5 (4)
C5—C9—C10—O361.0 (6)C17—C16—N3—C22108.4 (6)
N1—C11—C12—N21.3 (5)C15—C16—N3—C2270.7 (6)
C19—C14—C15—C160.8 (7)C17—C16—N3—C2077.7 (7)
N2—C14—C15—C16177.7 (4)C15—C16—N3—C20103.2 (6)
C14—C15—C16—C170.8 (7)N3—C22—N4—C211.6 (6)
C14—C15—C16—N3178.4 (4)C24—C22—N4—C21179.4 (5)
C15—C16—C17—C180.7 (8)N3—C22—N4—Cd1iii177.4 (3)
N3—C16—C17—C18179.9 (5)C24—C22—N4—Cd1iii1.5 (8)
C16—C17—C18—C192.3 (8)C20—C21—N4—C220.9 (6)
C15—C14—C19—C180.7 (7)C20—C21—N4—Cd1iii178.3 (3)
N2—C14—C19—C18179.2 (4)O2—C1—O1—Cd13.9 (6)
C17—C18—C19—C142.2 (8)C2—C1—O1—Cd1175.5 (4)
N3—C20—C21—N40.2 (6)O1—C1—O2—Cd13.6 (5)
N2—C13—N1—C110.2 (5)C2—C1—O2—Cd1175.8 (4)
C23—C13—N1—C11178.3 (5)O4—C10—O3—Cd1iv15.3 (5)
N2—C13—N1—Cd1152.8 (3)C9—C10—O3—Cd1iv163.9 (4)
C23—C13—N1—Cd125.7 (7)O3—C10—O4—Cd1iv13.9 (5)
C12—C11—N1—C130.7 (6)C9—C10—O4—Cd1iv165.3 (4)
Symmetry codes: (i) x, y, z+1; (ii) x, y1, z; (iii) x, y, z1; (iv) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C19—H19···O5v0.932.543.360 (7)147
C6—H6···O3vi0.932.603.354 (7)139
O6—H6B···O2vii0.852.122.945 (6)164
O6—H6A···O4ii0.851.982.793 (6)160
O5—H5B···O60.852.173.000 (7)167
O5—H5A···O10.852.052.883 (6)166
C8—H8···O10.932.433.051 (7)124
Symmetry codes: (ii) x, y1, z; (v) x+1, y, z; (vi) x+1, y+2, z; (vii) x+1, y+1, z+1.
 

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