metal-organic compounds
Poly[diaquabis(μ3-1H-benzimidazole-5,6-dicarboxylato-κ4N3:O5,O5′:O6)bis(μ2-1H,3H-benzimidazolium-5,6-dicarboxylato-κ3O5,O5′:O6)digadolinium(III)]
aSchool of Chemistry and Environment, South China Normal University, Guangzhou 510006, People's Republic of China, and bKey Laboratory of Technology of Electrochemical Energy Storage and Power Generation in Guangdong Universities, South China Normal University, Guangzhou 510006, People's Republic of China
*Correspondence e-mail: zrh321@yahoo.com.cn
In the title complex, [Gd2(C9H4N2O4)2(C9H5N2O4)2(H2O)2]n, two of the benzimidazole-5,6-dicarboxylate ligands are protonated at the imidazole groups. Each GdIII ion is coordinated by six O atoms and one N atom from five ligands and one water molecule, displaying a distorted bicapped trigonal-prismatic geometry. The GdIII ions are linked by the carboxylate groups and imidazole N atoms, forming a layer parallel to (001). These layers are further connected by O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional supramolecular network.
Related literature
For related structures, see: Gao et al. (2008); Lo et al. (2007); Wei et al. (2008); Yao et al. (2008).
Experimental
Crystal data
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Refinement
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Data collection: APEX2 (Bruker, 2007); cell SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
Supporting information
10.1107/S1600536809046819/hy2247sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536809046819/hy2247Isup2.hkl
A mixture of Gd2O3 (0.363 g, 1 mmol), benzimidazole-5,6-dicarboxylic acid (0.206 g, 1 mmol), water (10 ml) in the presence of HClO4 (0.039 g, 0.385 mmol) was stirred vigorously for 30 min and then sealed in a Teflon-lined stainless-steel autoclave (20 ml capacity). The autoclave was heated and maintained at 433 K for 3 d, and then cooled to room temperature at 5 K h-1. The colorless block crystals were obtained.
Water H atoms were tentatively located in difference Fourier maps and fixed in refinements, with Uiso(H) = 1.5Ueq(O). One of the H atoms of O2W is disordered over two sites (O4WA and O4WB), each with an occupancy factor of 0.5. H atoms on N atoms were tentatively located in difference Fourier maps and refined with distance restraints of N—H = 0.82 (1) Å and with Uiso(H) = 1.2Ueq(N). H atoms attached to C atoms were positioned geometrically and refined as riding, with C—H = 0.93 Å and with Uiso(H) = 1.2Ueq(C).
Data collection: APEX2 (Bruker, 2007); cell
SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).Fig. 1. The asymmetric unit of the title compound. Displacement ellipsoids are shown at the 50% probability level. H atoms have been omitted for clarity. [Symmetry codes: (i) -x, -1/2+y, 1/2-z; (ii) -x, 1/2+y, 1/2-z; (iii) 1-x, -1/2+y, 1/2-z; (iv) 1-x, 1/2+y, 1/2-z.] | |
Fig. 2. A view of the three-dimensional supramolecular network. Hydrogen bonds are shown as dashed lines. |
[Gd2(C9H4N2O4)2(C9H5N2O4)2(H2O)2] | F(000) = 2264 |
Mr = 1169.12 | Dx = 2.198 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 7234 reflections |
a = 18.7856 (11) Å | θ = 2.6–28.2° |
b = 12.7745 (7) Å | µ = 3.82 mm−1 |
c = 15.4776 (9) Å | T = 296 K |
β = 108.010 (1)° | Block, colorless |
V = 3532.3 (3) Å3 | 0.25 × 0.24 × 0.21 mm |
Z = 4 |
Bruker APEXII CCD diffractometer | 6338 independent reflections |
Radiation source: fine-focus sealed tube | 5929 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
ϕ and ω scans | θmax = 25.2°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −21→22 |
Tmin = 0.448, Tmax = 0.501 | k = −15→15 |
24827 measured reflections | l = −18→18 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.020 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.049 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.08 | w = 1/[σ2(Fo2) + (0.021P)2 + 3.3986P] where P = (Fo2 + 2Fc2)/3 |
6338 reflections | (Δ/σ)max = 0.002 |
595 parameters | Δρmax = 0.63 e Å−3 |
13 restraints | Δρmin = −0.55 e Å−3 |
[Gd2(C9H4N2O4)2(C9H5N2O4)2(H2O)2] | V = 3532.3 (3) Å3 |
Mr = 1169.12 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 18.7856 (11) Å | µ = 3.82 mm−1 |
b = 12.7745 (7) Å | T = 296 K |
c = 15.4776 (9) Å | 0.25 × 0.24 × 0.21 mm |
β = 108.010 (1)° |
Bruker APEXII CCD diffractometer | 6338 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 5929 reflections with I > 2σ(I) |
Tmin = 0.448, Tmax = 0.501 | Rint = 0.027 |
24827 measured reflections |
R[F2 > 2σ(F2)] = 0.020 | 13 restraints |
wR(F2) = 0.049 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.08 | Δρmax = 0.63 e Å−3 |
6338 reflections | Δρmin = −0.55 e Å−3 |
595 parameters |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Gd1 | 0.028568 (8) | 0.296570 (11) | 0.225244 (9) | 0.01343 (5) | |
Gd2 | 0.524307 (8) | −0.054993 (10) | 0.209686 (9) | 0.01317 (5) | |
N6 | 0.10953 (14) | 0.1586 (2) | 0.17264 (18) | 0.0208 (6) | |
N5 | 0.12241 (15) | 0.0250 (2) | 0.08627 (19) | 0.0251 (6) | |
H5A | 0.111 (2) | −0.029 (3) | 0.056 (2) | 0.030* | |
C23 | 0.07832 (18) | 0.0751 (2) | 0.1265 (2) | 0.0218 (7) | |
H23 | 0.0302 | 0.0529 | 0.1222 | 0.026* | |
C25 | 0.24026 (17) | 0.2316 (2) | 0.1949 (2) | 0.0220 (7) | |
H25 | 0.2367 | 0.2863 | 0.2331 | 0.026* | |
C21 | 0.25303 (17) | 0.0637 (2) | 0.0817 (2) | 0.0215 (7) | |
H21 | 0.2569 | 0.0077 | 0.0449 | 0.026* | |
C24 | 0.18074 (16) | 0.1631 (2) | 0.1607 (2) | 0.0181 (6) | |
C22 | 0.18850 (17) | 0.0794 (2) | 0.1059 (2) | 0.0197 (6) | |
C20 | 0.31133 (16) | 0.1340 (2) | 0.11398 (19) | 0.0166 (6) | |
C26 | 0.30518 (17) | 0.2172 (2) | 0.1711 (2) | 0.0178 (6) | |
N3 | 0.36219 (16) | 0.1575 (2) | 0.4264 (2) | 0.0312 (7) | |
H3A | 0.375 (2) | 0.212 (3) | 0.453 (3) | 0.037* | |
C13 | 0.28840 (17) | 0.0294 (2) | 0.3540 (2) | 0.0199 (7) | |
N4 | 0.35934 (15) | 0.0200 (2) | 0.3445 (2) | 0.0256 (6) | |
H4A | 0.372 (2) | −0.029 (3) | 0.316 (2) | 0.031* | |
C15 | 0.29033 (17) | 0.1190 (2) | 0.4058 (2) | 0.0195 (6) | |
C14 | 0.40105 (19) | 0.0970 (3) | 0.3890 (2) | 0.0334 (8) | |
H14 | 0.4511 | 0.1073 | 0.3934 | 0.040* | |
C27 | 0.36712 (17) | 0.2947 (2) | 0.2069 (2) | 0.0207 (7) | |
C19 | 0.38033 (17) | 0.1168 (2) | 0.0861 (2) | 0.0181 (6) | |
O11 | 0.41746 (14) | 0.30726 (19) | 0.17120 (17) | 0.0342 (6) | |
O10 | 0.37957 (14) | 0.15189 (19) | 0.01034 (16) | 0.0338 (6) | |
C17 | 0.16278 (17) | 0.0978 (2) | 0.39339 (19) | 0.0163 (6) | |
C12 | 0.22389 (17) | −0.0299 (2) | 0.3229 (2) | 0.0206 (7) | |
H12 | 0.2230 | −0.0912 | 0.2902 | 0.025* | |
C16 | 0.22774 (17) | 0.1551 (2) | 0.4263 (2) | 0.0199 (7) | |
H16 | 0.2295 | 0.2153 | 0.4607 | 0.024* | |
C11 | 0.16054 (17) | 0.0050 (2) | 0.3421 (2) | 0.0177 (6) | |
C10 | 0.08996 (17) | −0.0570 (2) | 0.3073 (2) | 0.0185 (7) | |
C18 | 0.09517 (16) | 0.1407 (2) | 0.41501 (19) | 0.0161 (6) | |
O8 | 0.05302 (12) | 0.20217 (15) | 0.35883 (14) | 0.0207 (5) | |
O7 | 0.08767 (13) | 0.11675 (18) | 0.48980 (14) | 0.0269 (5) | |
O5 | 0.08938 (12) | −0.13723 (16) | 0.25772 (16) | 0.0266 (5) | |
O6 | 0.03295 (12) | −0.03134 (16) | 0.32721 (15) | 0.0246 (5) | |
O12 | 0.36722 (13) | 0.3474 (2) | 0.27665 (18) | 0.0391 (7) | |
C36 | 0.40339 (17) | −0.1991 (2) | 0.1826 (2) | 0.0185 (6) | |
C33 | 0.20968 (17) | −0.2999 (2) | 0.1476 (2) | 0.0192 (6) | |
C35 | 0.33593 (17) | −0.2677 (2) | 0.1548 (2) | 0.0175 (6) | |
C34 | 0.27150 (17) | −0.2345 (2) | 0.1727 (2) | 0.0200 (7) | |
H34 | 0.2699 | −0.1705 | 0.2006 | 0.024* | |
O16 | 0.40712 (12) | −0.12307 (16) | 0.23682 (15) | 0.0246 (5) | |
O15 | 0.45572 (13) | −0.21597 (18) | 0.15068 (17) | 0.0320 (6) | |
O9 | 0.43302 (13) | 0.06471 (18) | 0.13734 (16) | 0.0294 (5) | |
N7 | 0.14022 (15) | −0.2953 (2) | 0.16138 (19) | 0.0242 (6) | |
H7A | 0.127 (2) | −0.248 (3) | 0.184 (2) | 0.029* | |
C28 | 0.40817 (17) | −0.4085 (2) | 0.09601 (19) | 0.0163 (6) | |
C29 | 0.33774 (16) | −0.3652 (2) | 0.11096 (19) | 0.0159 (6) | |
C32 | 0.10256 (17) | −0.3811 (3) | 0.1275 (2) | 0.0233 (7) | |
H32 | 0.0547 | −0.3968 | 0.1292 | 0.028* | |
O14 | 0.41716 (12) | −0.40122 (17) | 0.02045 (14) | 0.0237 (5) | |
N8 | 0.14248 (15) | −0.4412 (2) | 0.09098 (19) | 0.0219 (6) | |
H8A | 0.126 (2) | −0.495 (3) | 0.066 (2) | 0.026* | |
C31 | 0.21123 (16) | −0.3943 (2) | 0.1031 (2) | 0.0168 (6) | |
C30 | 0.27505 (17) | −0.4281 (2) | 0.0840 (2) | 0.0192 (6) | |
H30 | 0.2755 | −0.4911 | 0.0539 | 0.023* | |
C1 | 0.13784 (17) | 0.4457 (2) | 0.3037 (2) | 0.0188 (7) | |
C2 | 0.19826 (17) | 0.5268 (2) | 0.3348 (2) | 0.0176 (6) | |
O2 | 0.09162 (12) | 0.42965 (17) | 0.34523 (15) | 0.0249 (5) | |
O1 | 0.13579 (12) | 0.39355 (17) | 0.23230 (16) | 0.0287 (5) | |
C8 | 0.18820 (16) | 0.6163 (2) | 0.38430 (19) | 0.0158 (6) | |
C7 | 0.24484 (17) | 0.6887 (2) | 0.4144 (2) | 0.0185 (6) | |
H7 | 0.2389 | 0.7474 | 0.4471 | 0.022* | |
C4 | 0.32222 (16) | 0.5828 (2) | 0.3467 (2) | 0.0175 (6) | |
C6 | 0.31138 (16) | 0.6714 (2) | 0.39437 (19) | 0.0172 (6) | |
C3 | 0.26477 (16) | 0.5098 (2) | 0.3167 (2) | 0.0193 (7) | |
H3 | 0.2711 | 0.4506 | 0.2849 | 0.023* | |
N1 | 0.39340 (14) | 0.5868 (2) | 0.33531 (17) | 0.0190 (5) | |
N2 | 0.37599 (15) | 0.7294 (2) | 0.41004 (18) | 0.0217 (6) | |
H2A | 0.385 (2) | 0.785 (3) | 0.437 (2) | 0.026* | |
C5 | 0.42138 (17) | 0.6759 (2) | 0.3735 (2) | 0.0208 (7) | |
H5 | 0.4685 | 0.6999 | 0.3752 | 0.025* | |
C9 | 0.11320 (17) | 0.6424 (2) | 0.3956 (2) | 0.0165 (6) | |
O4 | 0.10804 (12) | 0.64817 (17) | 0.47426 (14) | 0.0242 (5) | |
O13 | 0.45307 (12) | −0.45613 (17) | 0.16304 (14) | 0.0247 (5) | |
O3 | 0.06077 (11) | 0.66278 (16) | 0.32358 (14) | 0.0203 (5) | |
O1W | −0.00880 (13) | 0.30447 (17) | 0.06416 (14) | 0.0264 (5) | |
H1W | 0.0184 | 0.3242 | 0.0331 | 0.040* | |
H2W | −0.0314 | 0.2519 | 0.0407 | 0.040* | |
O2W | 0.51762 (14) | −0.0852 (2) | 0.05540 (15) | 0.0346 (6) | |
H3W | 0.5544 | −0.1080 | 0.0390 | 0.052* | |
H4WA | 0.4879 | −0.1341 | 0.0480 | 0.052* | 0.50 |
H4WB | 0.5025 | −0.0331 | 0.0237 | 0.052* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Gd1 | 0.01015 (8) | 0.01374 (8) | 0.01696 (8) | −0.00059 (5) | 0.00501 (6) | 0.00056 (5) |
Gd2 | 0.01062 (8) | 0.01412 (8) | 0.01541 (8) | −0.00007 (5) | 0.00497 (6) | −0.00022 (5) |
N6 | 0.0124 (13) | 0.0236 (14) | 0.0276 (14) | −0.0025 (11) | 0.0079 (11) | −0.0044 (11) |
N5 | 0.0183 (15) | 0.0242 (14) | 0.0323 (16) | −0.0062 (12) | 0.0071 (12) | −0.0130 (12) |
C23 | 0.0146 (16) | 0.0244 (16) | 0.0278 (17) | −0.0023 (13) | 0.0084 (14) | −0.0022 (13) |
C25 | 0.0183 (17) | 0.0186 (15) | 0.0294 (17) | −0.0016 (13) | 0.0077 (14) | −0.0101 (13) |
C21 | 0.0188 (17) | 0.0214 (16) | 0.0252 (17) | −0.0004 (13) | 0.0080 (14) | −0.0090 (13) |
C24 | 0.0115 (15) | 0.0204 (15) | 0.0233 (16) | 0.0007 (12) | 0.0067 (12) | −0.0028 (12) |
C22 | 0.0152 (16) | 0.0202 (15) | 0.0232 (16) | −0.0026 (12) | 0.0052 (13) | −0.0044 (13) |
C20 | 0.0123 (15) | 0.0210 (15) | 0.0155 (14) | 0.0035 (12) | 0.0029 (12) | 0.0036 (12) |
C26 | 0.0141 (16) | 0.0166 (15) | 0.0235 (16) | −0.0007 (12) | 0.0067 (13) | −0.0023 (12) |
N3 | 0.0182 (16) | 0.0345 (17) | 0.0425 (18) | −0.0092 (13) | 0.0116 (13) | −0.0153 (14) |
C13 | 0.0139 (16) | 0.0242 (16) | 0.0230 (16) | 0.0032 (13) | 0.0077 (13) | −0.0003 (13) |
N4 | 0.0163 (15) | 0.0311 (16) | 0.0328 (16) | 0.0008 (12) | 0.0126 (12) | −0.0051 (13) |
C15 | 0.0126 (16) | 0.0225 (16) | 0.0221 (16) | −0.0037 (12) | 0.0036 (13) | −0.0016 (13) |
C14 | 0.0156 (18) | 0.043 (2) | 0.044 (2) | −0.0055 (15) | 0.0122 (16) | −0.0085 (17) |
C27 | 0.0136 (16) | 0.0185 (15) | 0.0300 (18) | 0.0017 (12) | 0.0068 (14) | −0.0032 (13) |
C19 | 0.0158 (16) | 0.0151 (14) | 0.0239 (16) | 0.0016 (12) | 0.0066 (13) | −0.0024 (12) |
O11 | 0.0307 (14) | 0.0418 (15) | 0.0373 (14) | −0.0177 (11) | 0.0211 (12) | −0.0165 (11) |
O10 | 0.0385 (15) | 0.0404 (14) | 0.0280 (13) | 0.0139 (12) | 0.0184 (11) | 0.0108 (11) |
C17 | 0.0162 (16) | 0.0181 (15) | 0.0153 (14) | 0.0015 (12) | 0.0059 (12) | 0.0001 (12) |
C12 | 0.0199 (17) | 0.0171 (15) | 0.0272 (17) | −0.0006 (13) | 0.0108 (14) | −0.0045 (13) |
C16 | 0.0193 (17) | 0.0188 (15) | 0.0232 (16) | −0.0021 (12) | 0.0090 (13) | −0.0043 (13) |
C11 | 0.0144 (16) | 0.0189 (15) | 0.0205 (15) | −0.0001 (12) | 0.0065 (13) | 0.0003 (12) |
C10 | 0.0178 (17) | 0.0150 (15) | 0.0227 (16) | −0.0015 (12) | 0.0062 (13) | 0.0010 (12) |
C18 | 0.0144 (16) | 0.0163 (14) | 0.0185 (15) | −0.0019 (12) | 0.0062 (12) | −0.0018 (12) |
O8 | 0.0202 (12) | 0.0202 (11) | 0.0221 (11) | 0.0063 (9) | 0.0070 (9) | 0.0064 (9) |
O7 | 0.0288 (13) | 0.0343 (13) | 0.0225 (12) | 0.0150 (10) | 0.0151 (10) | 0.0088 (10) |
O5 | 0.0197 (12) | 0.0208 (11) | 0.0433 (14) | −0.0069 (9) | 0.0155 (11) | −0.0133 (10) |
O6 | 0.0162 (12) | 0.0223 (11) | 0.0380 (13) | −0.0038 (9) | 0.0124 (10) | −0.0065 (10) |
O12 | 0.0252 (14) | 0.0405 (15) | 0.0588 (17) | −0.0157 (11) | 0.0233 (13) | −0.0302 (13) |
C36 | 0.0173 (17) | 0.0195 (15) | 0.0186 (15) | −0.0020 (12) | 0.0054 (13) | 0.0015 (12) |
C33 | 0.0130 (16) | 0.0244 (16) | 0.0213 (16) | 0.0017 (12) | 0.0066 (13) | −0.0002 (13) |
C35 | 0.0150 (16) | 0.0185 (15) | 0.0189 (15) | −0.0016 (12) | 0.0053 (13) | −0.0006 (12) |
C34 | 0.0199 (17) | 0.0160 (15) | 0.0249 (16) | −0.0002 (12) | 0.0083 (14) | −0.0042 (12) |
O16 | 0.0219 (12) | 0.0203 (11) | 0.0351 (13) | −0.0064 (9) | 0.0136 (10) | −0.0118 (10) |
O15 | 0.0281 (14) | 0.0341 (13) | 0.0422 (15) | −0.0139 (11) | 0.0232 (12) | −0.0182 (11) |
O9 | 0.0184 (13) | 0.0341 (13) | 0.0370 (14) | 0.0092 (10) | 0.0106 (11) | 0.0128 (11) |
N7 | 0.0180 (15) | 0.0282 (16) | 0.0287 (16) | 0.0006 (12) | 0.0104 (12) | −0.0061 (12) |
C28 | 0.0180 (16) | 0.0127 (14) | 0.0181 (15) | −0.0019 (12) | 0.0052 (13) | −0.0002 (12) |
C29 | 0.0155 (16) | 0.0190 (15) | 0.0146 (14) | −0.0001 (12) | 0.0069 (12) | 0.0003 (12) |
C32 | 0.0122 (16) | 0.0313 (18) | 0.0259 (17) | −0.0018 (13) | 0.0053 (13) | 0.0008 (14) |
O14 | 0.0258 (13) | 0.0289 (12) | 0.0184 (11) | 0.0076 (10) | 0.0097 (10) | 0.0039 (9) |
N8 | 0.0121 (14) | 0.0244 (15) | 0.0276 (15) | −0.0051 (11) | 0.0039 (12) | −0.0046 (12) |
C31 | 0.0120 (15) | 0.0181 (15) | 0.0187 (15) | −0.0029 (12) | 0.0024 (12) | 0.0000 (12) |
C30 | 0.0177 (17) | 0.0180 (15) | 0.0216 (16) | −0.0004 (12) | 0.0055 (13) | −0.0032 (12) |
C1 | 0.0121 (16) | 0.0158 (15) | 0.0268 (17) | 0.0017 (12) | 0.0033 (13) | −0.0022 (12) |
C2 | 0.0141 (16) | 0.0158 (15) | 0.0229 (16) | 0.0003 (12) | 0.0057 (13) | 0.0001 (12) |
O2 | 0.0235 (13) | 0.0260 (12) | 0.0282 (12) | −0.0070 (9) | 0.0122 (10) | −0.0035 (10) |
O1 | 0.0207 (13) | 0.0270 (12) | 0.0441 (14) | −0.0100 (10) | 0.0186 (11) | −0.0172 (11) |
C8 | 0.0141 (16) | 0.0158 (14) | 0.0165 (14) | 0.0027 (12) | 0.0033 (12) | 0.0010 (11) |
C7 | 0.0179 (16) | 0.0194 (15) | 0.0186 (15) | 0.0029 (12) | 0.0064 (13) | −0.0032 (12) |
C4 | 0.0117 (16) | 0.0212 (15) | 0.0188 (15) | 0.0003 (12) | 0.0035 (12) | −0.0029 (12) |
C6 | 0.0144 (16) | 0.0192 (15) | 0.0166 (15) | −0.0001 (12) | 0.0029 (12) | −0.0004 (12) |
C3 | 0.0138 (16) | 0.0159 (15) | 0.0276 (17) | 0.0003 (12) | 0.0057 (13) | −0.0060 (12) |
N1 | 0.0104 (13) | 0.0228 (13) | 0.0229 (13) | −0.0027 (10) | 0.0038 (11) | −0.0038 (11) |
N2 | 0.0166 (14) | 0.0196 (14) | 0.0282 (15) | −0.0033 (11) | 0.0060 (12) | −0.0092 (12) |
C5 | 0.0154 (16) | 0.0241 (16) | 0.0240 (16) | −0.0015 (13) | 0.0075 (13) | −0.0015 (13) |
C9 | 0.0161 (16) | 0.0110 (14) | 0.0235 (16) | 0.0036 (11) | 0.0077 (13) | 0.0013 (12) |
O4 | 0.0261 (13) | 0.0288 (12) | 0.0214 (11) | 0.0088 (10) | 0.0128 (10) | 0.0055 (9) |
O13 | 0.0208 (12) | 0.0322 (13) | 0.0224 (12) | 0.0071 (10) | 0.0084 (10) | 0.0112 (10) |
O3 | 0.0131 (11) | 0.0248 (11) | 0.0218 (11) | 0.0054 (9) | 0.0038 (9) | 0.0013 (9) |
O1W | 0.0313 (14) | 0.0279 (12) | 0.0216 (12) | −0.0129 (10) | 0.0108 (10) | 0.0001 (9) |
O2W | 0.0307 (14) | 0.0532 (16) | 0.0215 (12) | −0.0001 (12) | 0.0108 (11) | −0.0028 (11) |
Gd1—O1 | 2.338 (2) | C16—H16 | 0.9300 |
Gd1—O2 | 2.526 (2) | C11—C10 | 1.495 (4) |
Gd1—O3i | 2.350 (2) | C10—O6 | 1.247 (4) |
Gd1—O5ii | 2.461 (2) | C10—O5 | 1.278 (4) |
Gd1—O6ii | 2.499 (2) | C18—O7 | 1.247 (4) |
Gd1—O8 | 2.314 (2) | C18—O8 | 1.255 (3) |
Gd1—N6 | 2.617 (3) | C36—O15 | 1.248 (4) |
Gd1—O1W | 2.374 (2) | C36—O16 | 1.271 (4) |
Gd2—O9 | 2.312 (2) | C36—C35 | 1.491 (4) |
Gd2—O11iii | 2.539 (2) | C33—C34 | 1.385 (4) |
Gd2—O12iii | 2.342 (2) | C33—N7 | 1.387 (4) |
Gd2—O13iv | 2.267 (2) | C33—C31 | 1.393 (4) |
Gd2—O15 | 2.449 (2) | C35—C34 | 1.388 (4) |
Gd2—O16 | 2.520 (2) | C35—C29 | 1.424 (4) |
Gd2—N1iii | 2.612 (3) | C34—H34 | 0.9300 |
Gd2—O2W | 2.384 (2) | N7—C32 | 1.323 (4) |
N6—C23 | 1.316 (4) | N7—H7A | 0.77 (4) |
N6—C24 | 1.407 (4) | C28—O14 | 1.236 (4) |
N5—C23 | 1.343 (4) | C28—O13 | 1.272 (4) |
N5—C22 | 1.372 (4) | C28—C29 | 1.516 (4) |
N5—H5A | 0.83 (4) | C29—C30 | 1.380 (4) |
C23—H23 | 0.9300 | C32—N8 | 1.316 (4) |
C25—C24 | 1.389 (4) | C32—H32 | 0.9300 |
C25—C26 | 1.391 (4) | N8—C31 | 1.382 (4) |
C25—H25 | 0.9300 | N8—H8A | 0.80 (4) |
C21—C20 | 1.385 (4) | C31—C30 | 1.390 (4) |
C21—C22 | 1.390 (4) | C30—H30 | 0.9300 |
C21—H21 | 0.9300 | C1—O2 | 1.247 (4) |
C24—C22 | 1.400 (4) | C1—O1 | 1.281 (4) |
C20—C26 | 1.411 (4) | C1—C2 | 1.502 (4) |
C20—C19 | 1.504 (4) | C2—C3 | 1.380 (4) |
C26—C27 | 1.498 (4) | C2—C8 | 1.420 (4) |
N3—C14 | 1.314 (4) | C8—C7 | 1.378 (4) |
N3—C15 | 1.378 (4) | C8—C9 | 1.510 (4) |
N3—H3A | 0.81 (4) | C7—C6 | 1.396 (4) |
C13—C12 | 1.383 (4) | C7—H7 | 0.9300 |
C13—N4 | 1.391 (4) | C4—C3 | 1.392 (4) |
C13—C15 | 1.392 (4) | C4—C6 | 1.400 (4) |
N4—C14 | 1.313 (4) | C4—N1 | 1.403 (4) |
N4—H4A | 0.84 (4) | C6—N2 | 1.378 (4) |
C15—C16 | 1.387 (4) | C3—H3 | 0.9300 |
C14—H14 | 0.9300 | N1—C5 | 1.315 (4) |
C27—O11 | 1.245 (4) | N2—C5 | 1.345 (4) |
C27—O12 | 1.270 (4) | N2—H2A | 0.82 (4) |
C19—O10 | 1.251 (4) | C5—H5 | 0.9300 |
C19—O9 | 1.251 (4) | C9—O4 | 1.252 (4) |
O11—Gd2iv | 2.539 (2) | C9—O3 | 1.266 (4) |
C17—C16 | 1.378 (4) | O1W—H1W | 0.84 |
C17—C11 | 1.420 (4) | O1W—H2W | 0.82 |
C17—C18 | 1.513 (4) | O2W—H3W | 0.86 |
C12—C11 | 1.386 (4) | O2W—H4WA | 0.82 |
C12—H12 | 0.9300 | O2W—H4WB | 0.82 |
O8—Gd1—O1 | 107.71 (8) | N3—C14—H14 | 124.8 |
O8—Gd1—O3i | 80.39 (7) | O11—C27—O12 | 120.5 (3) |
O1—Gd1—O3i | 156.84 (7) | O11—C27—C26 | 122.0 (3) |
O8—Gd1—O1W | 150.83 (7) | O12—C27—C26 | 117.5 (3) |
O1—Gd1—O1W | 89.84 (8) | O11—C27—Gd2iv | 64.70 (17) |
O3i—Gd1—O1W | 75.13 (7) | O12—C27—Gd2iv | 55.80 (16) |
O8—Gd1—O5ii | 91.14 (7) | C26—C27—Gd2iv | 173.3 (2) |
O1—Gd1—O5ii | 127.16 (7) | O10—C19—O9 | 124.2 (3) |
O3i—Gd1—O5ii | 72.98 (7) | O10—C19—C20 | 117.1 (3) |
O1W—Gd1—O5ii | 96.56 (8) | O9—C19—C20 | 118.6 (3) |
O8—Gd1—O6ii | 133.85 (7) | C27—O11—Gd2iv | 88.98 (18) |
O1—Gd1—O6ii | 81.62 (8) | C16—C17—C11 | 121.3 (3) |
O3i—Gd1—O6ii | 108.82 (7) | C16—C17—C18 | 115.8 (3) |
O1W—Gd1—O6ii | 70.40 (8) | C11—C17—C18 | 123.0 (3) |
O5ii—Gd1—O6ii | 52.51 (7) | C13—C12—C11 | 117.9 (3) |
O8—Gd1—O2 | 77.02 (7) | C13—C12—H12 | 121.1 |
O1—Gd1—O2 | 53.69 (7) | C11—C12—H12 | 121.1 |
O3i—Gd1—O2 | 148.38 (7) | C17—C16—C15 | 117.1 (3) |
O1W—Gd1—O2 | 131.50 (7) | C17—C16—H16 | 121.4 |
O5ii—Gd1—O2 | 85.58 (8) | C15—C16—H16 | 121.4 |
O6ii—Gd1—O2 | 73.23 (7) | C12—C11—C17 | 120.6 (3) |
O8—Gd1—N6 | 87.31 (8) | C12—C11—C10 | 118.5 (3) |
O1—Gd1—N6 | 78.24 (8) | C17—C11—C10 | 120.9 (3) |
O3i—Gd1—N6 | 80.57 (8) | O6—C10—O5 | 120.7 (3) |
O1W—Gd1—N6 | 73.35 (8) | O6—C10—C11 | 120.3 (3) |
O5ii—Gd1—N6 | 153.38 (8) | O5—C10—C11 | 118.9 (3) |
O6ii—Gd1—N6 | 138.26 (8) | O6—C10—Gd1i | 61.93 (15) |
O2—Gd1—N6 | 119.76 (8) | O5—C10—Gd1i | 60.23 (15) |
O8—Gd1—C10ii | 115.53 (8) | C11—C10—Gd1i | 167.3 (2) |
O1—Gd1—C10ii | 106.09 (8) | O7—C18—O8 | 124.7 (3) |
O3i—Gd1—C10ii | 88.80 (8) | O7—C18—C17 | 117.4 (3) |
O1W—Gd1—C10ii | 79.89 (8) | O8—C18—C17 | 117.8 (3) |
O5ii—Gd1—C10ii | 26.78 (8) | C18—O8—Gd1 | 148.6 (2) |
O6ii—Gd1—C10ii | 26.11 (8) | C10—O5—Gd1i | 92.99 (18) |
O2—Gd1—C10ii | 81.39 (8) | C10—O6—Gd1i | 91.96 (17) |
N6—Gd1—C10ii | 152.92 (8) | C27—O12—Gd2iv | 97.54 (19) |
O13iv—Gd2—O9 | 87.94 (8) | O15—C36—O16 | 120.3 (3) |
O13iv—Gd2—O12iii | 107.11 (9) | O15—C36—C35 | 119.2 (3) |
O9—Gd2—O12iii | 152.90 (8) | O16—C36—C35 | 120.5 (3) |
O13iv—Gd2—O2W | 153.97 (8) | C34—C33—N7 | 132.7 (3) |
O9—Gd2—O2W | 79.66 (9) | C34—C33—C31 | 121.1 (3) |
O12iii—Gd2—O2W | 77.24 (9) | N7—C33—C31 | 106.1 (3) |
O13iv—Gd2—O15 | 136.70 (8) | C34—C35—C29 | 120.9 (3) |
O9—Gd2—O15 | 98.56 (8) | C34—C35—C36 | 118.6 (3) |
O12iii—Gd2—O15 | 85.94 (9) | C29—C35—C36 | 120.6 (3) |
O2W—Gd2—O15 | 68.38 (8) | C33—C34—C35 | 117.8 (3) |
O13iv—Gd2—O16 | 89.20 (7) | C33—C34—H34 | 121.1 |
O9—Gd2—O16 | 75.74 (8) | C35—C34—H34 | 121.1 |
O12iii—Gd2—O16 | 125.56 (8) | C36—O16—Gd2 | 91.50 (18) |
O2W—Gd2—O16 | 109.44 (8) | C36—O15—Gd2 | 95.47 (18) |
O15—Gd2—O16 | 52.14 (7) | C19—O9—Gd2 | 168.9 (2) |
O13iv—Gd2—O11iii | 80.34 (8) | C32—N7—C33 | 108.5 (3) |
O9—Gd2—O11iii | 153.99 (8) | C32—N7—H7A | 129 (3) |
O12iii—Gd2—O11iii | 52.97 (8) | C33—N7—H7A | 123 (3) |
O2W—Gd2—O11iii | 119.51 (8) | O14—C28—O13 | 123.9 (3) |
O15—Gd2—O11iii | 75.38 (9) | O14—C28—C29 | 119.9 (3) |
O16—Gd2—O11iii | 80.92 (8) | O13—C28—C29 | 116.1 (3) |
O13iv—Gd2—N1iii | 82.99 (8) | C30—C29—C35 | 120.7 (3) |
O9—Gd2—N1iii | 79.84 (8) | C30—C29—C28 | 116.4 (3) |
O12iii—Gd2—N1iii | 79.83 (8) | C35—C29—C28 | 122.8 (3) |
O2W—Gd2—N1iii | 72.39 (8) | N8—C32—N7 | 110.4 (3) |
O15—Gd2—N1iii | 140.32 (8) | N8—C32—H32 | 124.8 |
O16—Gd2—N1iii | 154.59 (7) | N7—C32—H32 | 124.8 |
O11iii—Gd2—N1iii | 121.11 (8) | C32—N8—C31 | 108.8 (3) |
O13iv—Gd2—C27iii | 93.85 (9) | C32—N8—H8A | 122 (3) |
O9—Gd2—C27iii | 178.09 (9) | C31—N8—H8A | 130 (3) |
O12iii—Gd2—C27iii | 26.65 (9) | N8—C31—C30 | 131.9 (3) |
O2W—Gd2—C27iii | 98.94 (9) | N8—C31—C33 | 106.3 (3) |
O15—Gd2—C27iii | 79.68 (9) | C30—C31—C33 | 121.7 (3) |
O16—Gd2—C27iii | 103.62 (8) | C29—C30—C31 | 117.8 (3) |
O11iii—Gd2—C27iii | 26.32 (8) | C29—C30—H30 | 121.1 |
N1iii—Gd2—C27iii | 101.01 (8) | C31—C30—H30 | 121.1 |
C23—N6—C24 | 104.1 (3) | O2—C1—O1 | 121.3 (3) |
C23—N6—Gd1 | 120.7 (2) | O2—C1—C2 | 121.7 (3) |
C24—N6—Gd1 | 132.91 (19) | O1—C1—C2 | 117.0 (3) |
C23—N5—C22 | 107.6 (3) | C3—C2—C8 | 121.1 (3) |
C23—N5—H5A | 126 (3) | C3—C2—C1 | 117.9 (3) |
C22—N5—H5A | 127 (3) | C8—C2—C1 | 121.0 (3) |
N6—C23—N5 | 113.7 (3) | C1—O2—Gd1 | 88.55 (18) |
N6—C23—H23 | 123.1 | C1—O1—Gd1 | 96.42 (18) |
N5—C23—H23 | 123.1 | C7—C8—C2 | 120.3 (3) |
C24—C25—C26 | 119.0 (3) | C7—C8—C9 | 117.6 (3) |
C24—C25—H25 | 120.5 | C2—C8—C9 | 121.6 (3) |
C26—C25—H25 | 120.5 | C8—C7—C6 | 118.0 (3) |
C20—C21—C22 | 117.9 (3) | C8—C7—H7 | 121.0 |
C20—C21—H21 | 121.1 | C6—C7—H7 | 121.0 |
C22—C21—H21 | 121.1 | C3—C4—C6 | 119.5 (3) |
C25—C24—C22 | 119.3 (3) | C3—C4—N1 | 130.8 (3) |
C25—C24—N6 | 131.4 (3) | C6—C4—N1 | 109.6 (3) |
C22—C24—N6 | 109.2 (3) | N2—C6—C7 | 132.6 (3) |
N5—C22—C21 | 132.2 (3) | N2—C6—C4 | 105.3 (3) |
N5—C22—C24 | 105.3 (3) | C7—C6—C4 | 122.1 (3) |
C21—C22—C24 | 122.4 (3) | C2—C3—C4 | 118.9 (3) |
C21—C20—C26 | 120.4 (3) | C2—C3—H3 | 120.5 |
C21—C20—C19 | 117.2 (3) | C4—C3—H3 | 120.5 |
C26—C20—C19 | 122.3 (3) | C5—N1—C4 | 103.9 (2) |
C25—C26—C20 | 120.9 (3) | C5—N1—Gd2iv | 122.2 (2) |
C25—C26—C27 | 117.3 (3) | C4—N1—Gd2iv | 132.34 (19) |
C20—C26—C27 | 121.7 (3) | C5—N2—C6 | 106.9 (3) |
C14—N3—C15 | 109.0 (3) | C5—N2—H2A | 127 (3) |
C14—N3—H3A | 128 (3) | C6—N2—H2A | 126 (3) |
C15—N3—H3A | 123 (3) | N1—C5—N2 | 114.3 (3) |
C12—C13—N4 | 132.9 (3) | N1—C5—H5 | 122.9 |
C12—C13—C15 | 121.0 (3) | N2—C5—H5 | 122.9 |
N4—C13—C15 | 106.1 (3) | O4—C9—O3 | 124.8 (3) |
C14—N4—C13 | 108.4 (3) | O4—C9—C8 | 118.8 (3) |
C14—N4—H4A | 127 (3) | O3—C9—C8 | 116.3 (3) |
C13—N4—H4A | 124 (3) | C28—O13—Gd2iii | 151.0 (2) |
N3—C15—C16 | 131.9 (3) | C9—O3—Gd1ii | 135.77 (18) |
N3—C15—C13 | 106.0 (3) | H1W—O1W—H2W | 108 |
C16—C15—C13 | 122.1 (3) | H3W—O2W—H4WA | 106 |
N4—C14—N3 | 110.4 (3) | H3W—O2W—H4WB | 105 |
N4—C14—H14 | 124.8 |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) −x, y+1/2, −z+1/2; (iii) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···O7v | 0.84 | 1.80 | 2.629 (3) | 167 |
O1W—H2W···O4i | 0.82 | 1.92 | 2.670 (3) | 153 |
O2W—H3W···O10vi | 0.86 | 1.74 | 2.590 (3) | 172 |
O2W—H4WA···O15 | 0.82 | 2.14 | 2.716 (5) | 127 |
O2W—H4WB···O2Wvi | 0.82 | 1.91 | 2.723 (4) | 170 |
N2—H2A···O14vii | 0.82 (4) | 1.94 (4) | 2.742 (3) | 169 (3) |
N3—H3A···O10vii | 0.81 (4) | 1.94 (4) | 2.731 (4) | 166 (4) |
N4—H4A···O16 | 0.84 (4) | 1.97 (4) | 2.801 (4) | 170 (4) |
N5—H5A···O4v | 0.83 (4) | 1.96 (4) | 2.772 (3) | 165 (4) |
N7—H7A···O5 | 0.77 (4) | 2.08 (4) | 2.845 (3) | 171 (4) |
N8—H8A···O7viii | 0.80 (4) | 1.95 (4) | 2.747 (3) | 172 (4) |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z−1/2; (vi) −x+1, −y, −z; (vii) x, −y+1/2, z+1/2; (viii) x, −y−1/2, z−1/2. |
Experimental details
Crystal data | |
Chemical formula | [Gd2(C9H4N2O4)2(C9H5N2O4)2(H2O)2] |
Mr | 1169.12 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 296 |
a, b, c (Å) | 18.7856 (11), 12.7745 (7), 15.4776 (9) |
β (°) | 108.010 (1) |
V (Å3) | 3532.3 (3) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 3.82 |
Crystal size (mm) | 0.25 × 0.24 × 0.21 |
Data collection | |
Diffractometer | Bruker APEXII CCD diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.448, 0.501 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 24827, 6338, 5929 |
Rint | 0.027 |
(sin θ/λ)max (Å−1) | 0.599 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.020, 0.049, 1.08 |
No. of reflections | 6338 |
No. of parameters | 595 |
No. of restraints | 13 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.63, −0.55 |
Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 1999), SHELXTL (Sheldrick, 2008).
Gd1—O1 | 2.338 (2) | Gd2—O9 | 2.312 (2) |
Gd1—O2 | 2.526 (2) | Gd2—O11iii | 2.539 (2) |
Gd1—O3i | 2.350 (2) | Gd2—O12iii | 2.342 (2) |
Gd1—O5ii | 2.461 (2) | Gd2—O13iv | 2.267 (2) |
Gd1—O6ii | 2.499 (2) | Gd2—O15 | 2.449 (2) |
Gd1—O8 | 2.314 (2) | Gd2—O16 | 2.520 (2) |
Gd1—N6 | 2.617 (3) | Gd2—N1iii | 2.612 (3) |
Gd1—O1W | 2.374 (2) | Gd2—O2W | 2.384 (2) |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) −x, y+1/2, −z+1/2; (iii) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···O7v | 0.84 | 1.80 | 2.629 (3) | 167 |
O1W—H2W···O4i | 0.82 | 1.92 | 2.670 (3) | 153 |
O2W—H3W···O10vi | 0.86 | 1.74 | 2.590 (3) | 172 |
O2W—H4WA···O15 | 0.82 | 2.14 | 2.716 (5) | 127 |
O2W—H4WB···O2Wvi | 0.82 | 1.91 | 2.723 (4) | 170 |
N2—H2A···O14vii | 0.82 (4) | 1.94 (4) | 2.742 (3) | 169 (3) |
N3—H3A···O10vii | 0.81 (4) | 1.94 (4) | 2.731 (4) | 166 (4) |
N4—H4A···O16 | 0.84 (4) | 1.97 (4) | 2.801 (4) | 170 (4) |
N5—H5A···O4v | 0.83 (4) | 1.96 (4) | 2.772 (3) | 165 (4) |
N7—H7A···O5 | 0.77 (4) | 2.08 (4) | 2.845 (3) | 171 (4) |
N8—H8A···O7viii | 0.80 (4) | 1.95 (4) | 2.747 (3) | 172 (4) |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z−1/2; (vi) −x+1, −y, −z; (vii) x, −y+1/2, z+1/2; (viii) x, −y−1/2, z−1/2. |
Acknowledgements
The authors acknowledge the Students' Extracurricular Scientific Research Projects of South China Normal University and the Key Laboratory of Electrochemical Technology of Energy Storage and Power Generation in Guangdong Universities for supporting this work.
References
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In recent years, research on coordination polymers has made considerable progress in the fields of supramolecular chemistry and crystal engineering, because of their intriguing structural motifs and functional properties, such as molecular adsorption, magnetism and luminescence. In general, the structural motifs of these hybrid compounds are closely related to the geometries of metal centers and the number of coordination sites provided by multidentate ligands. On the other hand, the supramolecular interactions such as hydrogen-bonding, π–π stacking and metallophilic interactions also play the key roles in the recognition process forming final three-dimensional architectures. As a building block, benzimidazole-5,6-dicarboxylic acid is a good ligand with multifunctional coordination sites providing intriguing architectures and topologies (Gao et al., 2008; Lo et al., 2007; Wei et al., 2008; Yao et al., 2008). Recently, we obtained the title coordination polymer, which was synthesized under hydrothermal conditions.
In the title compound (Fig. 1), two of the benzimidazole-5,6-dicarboxylate ligands are protonated at the imidazole groups. Each GdIII ion is eight-coordinated by six O atoms one N atom from five ligands and one water molecule. The coordination geometry can be described as distorted bicapped trigonal prismatic, with Gd—O distances and O—Gd—O angles ranging from 2.267 (2) to 2.539 (2) Å (Table 1) and 52.14 (7) to 156.82 (8)°, respectively. The benzimidazole-5,6-dicarboxylate ligands acting as bridging ligands link the GdIII centers into a layer parallel to the (0 0 1) plane. O—H···O and N—H···O hydrogen bonds (Table 2) connect the layers into a three-dimensional supramolecular motif (Fig. 2). Within the layer, the π–π stacking interactions between neighboring imidazole and benzene rings [centroid–centroid distances = 3.629 (3), 3.755 (4), 3.656 (3) and 3.606 (3) Å] enhance the stability of the crystal structure.