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In the construction of coordination polymers, many factors can influence the formation of the final architectures, such as the nature of the metal centres, the organic ligands and the counter-anions. In the coordination polymer poly[aqua­(μ-benzene-1,2-di­carboxyl­ato-κ4O1,O1′:O2,O2′)[μ-2-(1H-imidazol-1-ylmeth­yl)-6-methyl-1H-benzimidazole-κ2N2:N3]cadmium(II)], [Cd(C12H12N4)(C8H4O4)(H2O)]n or [Cd(immb)(1,2-bdic)(H2O)]n, each CdII ion is seven-coordinated by two N atoms from two symmetry-related 2-(1H-imidazol-1-ylmeth­yl)-6-methyl-1H-benzimidazole (immb) ligands, by four O atoms from two symmetry-related benzene-1,2-di­carboxyl­ate (1,2-bdic2−) ligands and by one water mol­ecule, leading to a CdN2O5 distorted penta­gonal bipyramidal coordination environment. The immb and 1,2-bdic2− ligands bridge CdII ions and form a two-dimensional network structure. O—H...O and N—H...O hydrogen bonds stabilize the structure. In addition, the IR spectroscopic properties, PXRD patterns, thermogravimetric behaviour and fluorescence properties of the title polymer have been investigated.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617013080/yo3039sup1.cif
Contains datablocks I, Yang

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617013080/yo3039Isup2.hkl
Contains datablock I

CCDC reference: 1509025

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2004); cell refinement: CrystalClear (Rigaku/MSC, 2004); data reduction: CrystalClear (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

Poly[aqua(µ-benzene-1,2-dicarboxylato-κ4O1,O1':O2,O2')[µ-2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole-κ2N2:N3]cadmium(II)] top
Crystal data top
[Cd(C12H12N4)(C8H4O4)(H2O)]F(000) = 1016
Mr = 506.78Dx = 1.703 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
a = 8.6692 (17) ÅCell parameters from 3595 reflections
b = 21.933 (4) Åθ = 2.0–28.0°
c = 11.120 (2) ŵ = 1.15 mm1
β = 110.77 (3)°T = 293 K
V = 1977.0 (8) Å3Prism, light yellow
Z = 40.19 × 0.17 × 0.14 mm
Data collection top
Rigaku Saturn
diffractometer
4006 independent reflections
Radiation source: fine-focus sealed tube3847 reflections with I > 2σ(I)
Detector resolution: 28.5714 pixels mm-1Rint = 0.024
ω scansθmax = 28.0°, θmin = 2.7°
Absorption correction: multi-scan
(CrystalClear; Rigaku/MSC, 2004)
h = 1110
Tmin = 0.914, Tmax = 1.000k = 2128
8065 measured reflectionsl = 1414
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.028 w = 1/[σ2(Fo2) + (0.020P)2 + 1.7102P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.057(Δ/σ)max = 0.001
S = 1.10Δρmax = 0.67 e Å3
4006 reflectionsΔρmin = 0.44 e Å3
272 parametersAbsolute structure: Refined as an inversion twin
2 restraintsAbsolute structure parameter: 0.05 (3)
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. Refined as a 2-component inversion twin

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.74077 (4)0.29758 (2)0.74776 (4)0.02393 (8)
N10.6717 (5)0.32534 (18)0.9234 (4)0.0260 (8)
N20.5770 (5)0.3220 (2)1.0847 (4)0.0332 (10)
H2B0.51650.31191.12830.040*
N30.2698 (5)0.29369 (18)0.8355 (4)0.0296 (9)
N40.0129 (5)0.3223 (2)0.7939 (4)0.0358 (10)
O10.8290 (4)0.20175 (14)0.8840 (3)0.0321 (8)
O20.8301 (5)0.20104 (14)0.6862 (3)0.0358 (8)
O31.1944 (5)0.16706 (16)1.0331 (3)0.0362 (8)
O41.0705 (5)0.11730 (17)1.1440 (3)0.0496 (11)
O50.4843 (4)0.24874 (16)0.6301 (3)0.0358 (8)
H1W0.43830.26690.55880.043*
H2W0.52210.21940.59890.043*
C10.1338 (6)0.2863 (2)0.8640 (5)0.0323 (11)
H1A0.12510.25920.92570.039*
C20.0782 (7)0.3539 (3)0.7157 (6)0.0441 (14)
H2A0.02160.38270.65460.053*
C30.2352 (11)0.3371 (2)0.7409 (9)0.0441 (13)
H3A0.30650.35190.70190.053*
C40.4236 (5)0.2599 (2)0.8940 (5)0.0293 (10)
H4A0.45140.23910.82750.035*
H4B0.40910.22940.95220.035*
C50.5604 (6)0.30184 (19)0.9660 (5)0.0251 (10)
C60.7659 (6)0.3642 (2)1.0212 (4)0.0255 (10)
C70.8985 (7)0.4013 (3)1.0278 (6)0.0348 (14)
H7A0.93770.40350.96020.042*
C80.9690 (8)0.4345 (3)1.1382 (7)0.0513 (16)
H8A1.05430.46121.14310.062*
C90.9175 (7)0.4298 (3)1.2443 (6)0.0496 (15)
C100.7843 (7)0.3933 (3)1.2373 (6)0.0444 (14)
H10A0.74720.39001.30600.053*
C110.7085 (6)0.3618 (2)1.1232 (5)0.0316 (11)
C121.0105 (10)0.4641 (4)1.3667 (8)0.088 (3)
H12A1.09850.48701.35500.133*
H12B0.93660.49151.38670.133*
H12C1.05530.43571.43600.133*
C130.8568 (6)0.1750 (2)0.7942 (4)0.0265 (10)
C140.9185 (5)0.1106 (2)0.8096 (4)0.0241 (9)
C150.8721 (6)0.0726 (2)0.7010 (5)0.0333 (11)
H15A0.80910.08840.62100.040*
C160.9185 (7)0.0124 (2)0.7110 (5)0.0420 (14)
H16A0.88680.01220.63830.050*
C171.0118 (8)0.0113 (2)0.8285 (5)0.0423 (13)
H17A1.04110.05230.83550.051*
C181.0625 (7)0.0255 (2)0.9369 (5)0.0359 (12)
H18A1.12590.00911.01620.043*
C191.0191 (7)0.0868 (2)0.9274 (5)0.0258 (11)
C201.0978 (6)0.1264 (2)1.0433 (4)0.0289 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02171 (15)0.02771 (14)0.02263 (13)0.0019 (2)0.00818 (11)0.0008 (2)
N10.026 (2)0.025 (2)0.027 (2)0.0057 (17)0.0096 (18)0.0038 (16)
N20.030 (2)0.045 (2)0.030 (2)0.0071 (19)0.0175 (19)0.0037 (18)
N30.021 (2)0.037 (2)0.030 (2)0.0032 (17)0.0085 (18)0.0039 (17)
N40.022 (2)0.046 (3)0.039 (2)0.005 (2)0.0101 (19)0.008 (2)
O10.035 (2)0.0307 (18)0.0315 (18)0.0072 (15)0.0125 (16)0.0051 (14)
O20.044 (2)0.036 (2)0.0300 (18)0.0139 (16)0.0154 (17)0.0076 (15)
O30.033 (2)0.038 (2)0.035 (2)0.0065 (17)0.0089 (18)0.0055 (16)
O40.085 (3)0.039 (2)0.0294 (19)0.016 (2)0.026 (2)0.0042 (16)
O50.035 (2)0.041 (2)0.0286 (18)0.0064 (17)0.0079 (16)0.0007 (15)
C10.022 (3)0.048 (3)0.026 (2)0.008 (2)0.008 (2)0.004 (2)
C20.034 (3)0.050 (3)0.048 (3)0.000 (3)0.013 (3)0.021 (3)
C30.033 (3)0.052 (3)0.051 (3)0.001 (4)0.020 (2)0.026 (4)
C40.025 (3)0.031 (3)0.036 (3)0.003 (2)0.015 (2)0.004 (2)
C50.023 (3)0.026 (2)0.027 (2)0.0046 (19)0.010 (2)0.0028 (18)
C60.020 (2)0.028 (2)0.028 (2)0.0064 (18)0.007 (2)0.0036 (19)
C70.032 (3)0.032 (3)0.044 (4)0.002 (2)0.017 (3)0.004 (3)
C80.036 (3)0.049 (4)0.071 (4)0.012 (3)0.023 (3)0.024 (3)
C90.035 (3)0.054 (4)0.055 (4)0.002 (3)0.010 (3)0.024 (3)
C100.037 (4)0.061 (4)0.034 (3)0.001 (3)0.011 (3)0.013 (3)
C110.027 (3)0.039 (3)0.030 (2)0.005 (2)0.011 (2)0.002 (2)
C120.063 (5)0.116 (7)0.079 (6)0.028 (5)0.016 (4)0.057 (5)
C130.022 (2)0.028 (2)0.029 (2)0.0007 (19)0.0082 (19)0.0029 (19)
C140.020 (2)0.026 (2)0.027 (2)0.0012 (19)0.0096 (19)0.0040 (18)
C150.031 (3)0.036 (3)0.030 (2)0.001 (2)0.006 (2)0.007 (2)
C160.046 (4)0.034 (3)0.040 (3)0.001 (3)0.009 (3)0.015 (2)
C170.047 (3)0.028 (3)0.047 (3)0.008 (2)0.010 (3)0.005 (2)
C180.040 (3)0.029 (3)0.034 (3)0.004 (2)0.008 (2)0.002 (2)
C190.029 (3)0.024 (3)0.026 (3)0.001 (2)0.012 (2)0.0029 (19)
C200.037 (3)0.024 (2)0.022 (2)0.006 (2)0.005 (2)0.0014 (19)
Geometric parameters (Å, º) top
Cd1—N4i2.295 (4)C3—H3A0.9300
Cd1—N12.318 (4)C4—C51.490 (7)
Cd1—O52.396 (3)C4—H4A0.9700
Cd1—O3ii2.404 (4)C4—H4B0.9700
Cd1—O4ii2.406 (4)C6—C111.392 (6)
Cd1—O22.435 (3)C6—C71.389 (7)
Cd1—O12.545 (3)C7—C81.372 (8)
Cd1—C20ii2.737 (5)C7—H7A0.9300
N1—C51.320 (6)C8—C91.405 (9)
N1—C61.394 (6)C8—H8A0.9300
N2—C51.351 (6)C9—C101.384 (8)
N2—C111.378 (6)C9—C121.514 (8)
N2—H2B0.8600C10—C111.389 (7)
N3—C11.336 (6)C10—H10A0.9300
N3—C31.371 (7)C12—H12A0.9600
N3—C41.461 (6)C12—H12B0.9600
N4—C11.322 (7)C12—H12C0.9600
N4—C21.380 (6)C13—C141.500 (6)
N4—Cd1iii2.295 (4)C14—C191.393 (7)
O1—C131.253 (5)C14—C151.403 (6)
O2—C131.275 (6)C15—C161.373 (7)
O3—C201.256 (6)C15—H15A0.9300
O3—Cd1iv2.404 (4)C16—C171.372 (8)
O4—C201.240 (6)C16—H16A0.9300
O4—Cd1iv2.406 (4)C17—C181.386 (7)
O5—H1W0.8498C17—H17A0.9300
O5—H2W0.8501C18—C191.390 (7)
C1—H1A0.9300C18—H18A0.9300
C2—C31.341 (10)C19—C201.502 (7)
C2—H2A0.9300C20—Cd1iv2.737 (5)
N4i—Cd1—N1107.58 (16)C5—C4—H4A109.5
N4i—Cd1—O5155.39 (14)N3—C4—H4B109.5
N1—Cd1—O596.36 (14)C5—C4—H4B109.5
N4i—Cd1—O3ii86.69 (14)H4A—C4—H4B108.1
N1—Cd1—O3ii138.56 (12)N1—C5—N2112.6 (4)
O5—Cd1—O3ii78.81 (13)N1—C5—C4126.3 (4)
N4i—Cd1—O4ii109.35 (16)N2—C5—C4121.0 (4)
N1—Cd1—O4ii84.40 (13)C11—C6—C7120.5 (5)
O5—Cd1—O4ii78.00 (13)C11—C6—N1109.4 (4)
O3ii—Cd1—O4ii54.23 (12)C7—C6—N1130.1 (5)
N4i—Cd1—O282.18 (15)C8—C7—C6117.2 (6)
N1—Cd1—O2131.93 (12)C8—C7—H7A121.4
O5—Cd1—O277.51 (13)C6—C7—H7A121.4
O3ii—Cd1—O287.67 (12)C7—C8—C9122.6 (6)
O4ii—Cd1—O2137.93 (12)C7—C8—H8A118.7
N4i—Cd1—O189.66 (14)C9—C8—H8A118.7
N1—Cd1—O180.09 (12)C10—C9—C8120.2 (5)
O5—Cd1—O188.90 (12)C10—C9—C12120.4 (6)
O3ii—Cd1—O1140.06 (11)C8—C9—C12119.4 (6)
O4ii—Cd1—O1158.45 (13)C9—C10—C11117.0 (5)
O2—Cd1—O152.47 (11)C9—C10—H10A121.5
N4i—Cd1—C20ii99.71 (15)C11—C10—H10A121.5
N1—Cd1—C20ii111.33 (14)N2—C11—C10132.1 (5)
O5—Cd1—C20ii76.08 (13)N2—C11—C6105.4 (4)
O3ii—Cd1—C20ii27.32 (13)C10—C11—C6122.4 (5)
O4ii—Cd1—C20ii26.93 (13)C9—C12—H12A109.5
O2—Cd1—C20ii113.08 (13)C9—C12—H12B109.5
O1—Cd1—C20ii161.81 (12)H12A—C12—H12B109.5
C5—N1—C6105.0 (4)C9—C12—H12C109.5
C5—N1—Cd1129.7 (3)H12A—C12—H12C109.5
C6—N1—Cd1124.2 (3)H12B—C12—H12C109.5
C5—N2—C11107.5 (4)O1—C13—O2121.3 (4)
C5—N2—H2B126.3O1—C13—C14120.8 (4)
C11—N2—H2B126.3O2—C13—C14117.9 (4)
C1—N3—C3107.2 (5)C19—C14—C15118.7 (4)
C1—N3—C4125.2 (4)C19—C14—C13122.6 (4)
C3—N3—C4127.6 (5)C15—C14—C13118.7 (4)
C1—N4—C2104.8 (4)C16—C15—C14120.9 (5)
C1—N4—Cd1iii121.8 (3)C16—C15—H15A119.5
C2—N4—Cd1iii126.6 (4)C14—C15—H15A119.5
C13—O1—Cd190.8 (3)C15—C16—C17119.9 (5)
C13—O2—Cd195.4 (3)C15—C16—H16A120.0
C20—O3—Cd1iv91.3 (3)C17—C16—H16A120.0
C20—O4—Cd1iv91.6 (3)C16—C17—C18120.3 (5)
Cd1—O5—H1W109.7C16—C17—H17A119.8
Cd1—O5—H2W98.3C18—C17—H17A119.8
H1W—O5—H2W95.5C19—C18—C17120.3 (5)
N4—C1—N3111.7 (4)C19—C18—H18A119.9
N4—C1—H1A124.2C17—C18—H18A119.9
N3—C1—H1A124.2C18—C19—C14119.7 (5)
C3—C2—N4110.1 (5)C18—C19—C20117.8 (5)
C3—C2—H2A125.0C14—C19—C20122.2 (4)
N4—C2—H2A125.0O4—C20—O3122.8 (5)
C2—C3—N3106.3 (6)O4—C20—C19120.5 (5)
C2—C3—H3A126.8O3—C20—C19116.6 (4)
N3—C3—H3A126.8O4—C20—Cd1iv61.5 (3)
N3—C4—C5110.7 (4)O3—C20—Cd1iv61.4 (3)
N3—C4—H4A109.5C19—C20—Cd1iv177.6 (3)
C2—N4—C1—N30.4 (6)C9—C10—C11—C62.6 (8)
Cd1iii—N4—C1—N3153.3 (3)C7—C6—C11—N2179.1 (5)
C3—N3—C1—N40.0 (7)N1—C6—C11—N21.0 (5)
C4—N3—C1—N4178.7 (4)C7—C6—C11—C103.4 (8)
C1—N4—C2—C30.6 (7)N1—C6—C11—C10176.5 (5)
Cd1iii—N4—C2—C3151.8 (5)Cd1—O1—C13—O21.8 (5)
N4—C2—C3—N30.6 (8)Cd1—O1—C13—C14179.8 (4)
C1—N3—C3—C20.3 (7)Cd1—O2—C13—O11.9 (5)
C4—N3—C3—C2178.3 (5)Cd1—O2—C13—C14179.7 (4)
C1—N3—C4—C5116.8 (5)O1—C13—C14—C1931.4 (7)
C3—N3—C4—C564.7 (7)O2—C13—C14—C19150.2 (5)
C6—N1—C5—N20.8 (5)O1—C13—C14—C15148.2 (5)
Cd1—N1—C5—N2167.9 (3)O2—C13—C14—C1530.2 (6)
C6—N1—C5—C4176.4 (4)C19—C14—C15—C162.9 (8)
Cd1—N1—C5—C415.0 (7)C13—C14—C15—C16176.8 (5)
C11—N2—C5—N10.1 (6)C14—C15—C16—C170.1 (9)
C11—N2—C5—C4177.2 (4)C15—C16—C17—C181.4 (9)
N3—C4—C5—N197.6 (5)C16—C17—C18—C190.1 (9)
N3—C4—C5—N279.3 (5)C17—C18—C19—C142.7 (8)
C5—N1—C6—C111.1 (5)C17—C18—C19—C20171.2 (5)
Cd1—N1—C6—C11168.3 (3)C15—C14—C19—C184.1 (7)
C5—N1—C6—C7179.1 (5)C13—C14—C19—C18175.5 (5)
Cd1—N1—C6—C711.5 (7)C15—C14—C19—C20169.5 (5)
C11—C6—C7—C80.4 (8)C13—C14—C19—C2010.9 (7)
N1—C6—C7—C8179.4 (5)Cd1iv—O4—C20—O33.6 (5)
C6—C7—C8—C93.2 (9)Cd1iv—O4—C20—C19178.6 (4)
C7—C8—C9—C104.0 (10)Cd1iv—O3—C20—O43.6 (5)
C7—C8—C9—C12175.1 (7)Cd1iv—O3—C20—C19178.5 (4)
C8—C9—C10—C111.0 (9)C18—C19—C20—O464.6 (7)
C12—C9—C10—C11178.1 (6)C14—C19—C20—O4121.7 (6)
C5—N2—C11—C10176.6 (6)C18—C19—C20—O3113.3 (6)
C5—N2—C11—C60.6 (5)C14—C19—C20—O360.4 (7)
C9—C10—C11—N2179.3 (6)
Symmetry codes: (i) x+1, y, z; (ii) x1/2, y+1/2, z1/2; (iii) x1, y, z; (iv) x+1/2, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H2W···O20.852.533.024 (5)118
O5—H1W···O1ii0.851.962.804 (5)173
N2—H2B···O2v0.861.962.797 (5)164
Symmetry codes: (ii) x1/2, y+1/2, z1/2; (v) x1/2, y+1/2, z+1/2.
 

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