Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807046879/hb2556sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807046879/hb2556Isup2.hkl |
CCDC reference: 663655
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.032
- wR factor = 0.111
- Data-to-parameter ratio = 16.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.21 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.60 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.50 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1 (2) 2.15 PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu2 (2) 1.96
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
A mixture of CuCl2.2H2O (0.5 mmol), 1,4-H2BDC (0.5 mmol), EI (0.5 mmol), and H2O (500 mmol) was adjusted to pH = 5.5 by addition of aqueous NaOH solution, and heated in a sealed vessel at 463 K for 2 days. After the mixture was slowly cooled to room temperature, blue blocks of (I) were yielded (21% yield).
The H atoms were positioned geometrically (C—H = 0.93–0.97 Å) and refined as riding, with Uiso(H) = 1.2Ueq(C) or 1.5Ueq(methyl C).
Chain structures have received much attention in coordination chemistry and materials chemistry (Lehn, 1990). An appropriate flexible bidentate organic acid bridge could be useful in the formation of chains in the presence of secondary ligands, such as 2,2'-bipyridine (bipy) and 1,10-phenanthroline (phen) (Qi et al., 2003). The N atoms from the secondary ligand may occupy two coordination positions of metal ions; the rest of the coordination positions are available for other carboxylate ligands to allow the formation of chain. We selected 1,4-benzenedicarboxylic acid (1,4-H2BDC) as a bridging ligand and 1-ethyl-1H-imidazole (EI) as a secondary ligand, generating the title compound, a new chain coordination polymer, [Cu(1,4-BDC)(EI)2], (I), which is reported here.
In compound (I), there exist two unique CuII atoms, both with site symmetry 1. Each CuII atom is four-coordinated by two carboxylate O atoms from two different 1,4-BDC ligands, and two N atoms from two EI ligands in a square-planar coordination environment (Fig. 1). The Cu—O and Cu—N distances are within their normal ranges (Table 1). As shown in Fig. 2, each 1,4-BDC acts as a bis-modentate ligand that binds two CuII atoms, forming two unique chains, both propagating in [010]. The EI ligands are attached to both sides of the chains.
For related literature, see: Lehn (1990); Qi et al. (2003); De (2007).
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO (Rigaku, 1998); data reduction: PROCESS-AUTO (Rigaku, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
[Cu(C8H4O4)(C5H8N2)2] | Z = 2 |
Mr = 419.92 | F(000) = 434 |
Triclinic, P1 | Dx = 1.518 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.6864 (15) Å | Cell parameters from 7742 reflections |
b = 10.948 (2) Å | θ = 3.0–27.5° |
c = 11.372 (2) Å | µ = 1.22 mm−1 |
α = 93.14 (3)° | T = 293 K |
β = 92.61 (3)° | Block, blue |
γ = 105.54 (3)° | 0.33 × 0.27 × 0.21 mm |
V = 918.8 (3) Å3 |
Rigaku R-AXIS RAPID diffractometer | 4136 independent reflections |
Radiation source: rotating anode | 3397 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.018 |
Detector resolution: 10.0 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −13→14 |
Tmin = 0.661, Tmax = 0.775 | l = −14→14 |
8970 measured reflections |
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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 1.15 | w = 1/[σ2(Fo2) + (0.0729P)2 + 0.0254P] where P = (Fo2 + 2Fc2)/3 |
4136 reflections | (Δ/σ)max < 0.001 |
249 parameters | Δρmax = 0.32 e Å−3 |
0 restraints | Δρmin = −0.49 e Å−3 |
[Cu(C8H4O4)(C5H8N2)2] | γ = 105.54 (3)° |
Mr = 419.92 | V = 918.8 (3) Å3 |
Triclinic, P1 | Z = 2 |
a = 7.6864 (15) Å | Mo Kα radiation |
b = 10.948 (2) Å | µ = 1.22 mm−1 |
c = 11.372 (2) Å | T = 293 K |
α = 93.14 (3)° | 0.33 × 0.27 × 0.21 mm |
β = 92.61 (3)° |
Rigaku R-AXIS RAPID diffractometer | 4136 independent reflections |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | 3397 reflections with I > 2σ(I) |
Tmin = 0.661, Tmax = 0.775 | Rint = 0.018 |
8970 measured reflections |
R[F2 > 2σ(F2)] = 0.032 | 0 restraints |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 1.15 | Δρmax = 0.32 e Å−3 |
4136 reflections | Δρmin = −0.49 e Å−3 |
249 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 > σ(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. |
x | y | z | Uiso*/Ueq | ||
Cu2 | 1.0000 | 0.5000 | 1.5000 | 0.02771 (12) | |
Cu1 | 1.0000 | 0.0000 | 1.0000 | 0.02926 (12) | |
O3 | 0.9107 (2) | 0.27569 (14) | 1.36307 (14) | 0.0467 (4) | |
O2 | 0.93649 (19) | 0.17782 (13) | 0.86458 (14) | 0.0439 (4) | |
O1 | 1.04795 (19) | 0.18231 (12) | 1.04847 (13) | 0.0374 (3) | |
C9 | 0.6494 (3) | 0.3343 (2) | 1.5848 (3) | 0.0571 (7) | |
H9 | 0.6743 | 0.2585 | 1.5609 | 0.069* | |
O4 | 1.03966 (18) | 0.33904 (12) | 1.54287 (13) | 0.0360 (3) | |
N2 | 0.5345 (3) | −0.0014 (2) | 1.16622 (18) | 0.0484 (5) | |
N1 | 0.7624 (2) | −0.03149 (17) | 1.07038 (15) | 0.0361 (4) | |
N4 | 0.5146 (2) | 0.4683 (2) | 1.65828 (17) | 0.0414 (4) | |
N3 | 0.7593 (2) | 0.45316 (18) | 1.57218 (16) | 0.0369 (4) | |
C8 | 1.0313 (3) | −0.03193 (18) | 1.61379 (18) | 0.0352 (4) | |
H8 | 1.0523 | −0.0534 | 1.6901 | 0.042* | |
C13 | 0.4459 (4) | 0.5512 (4) | 1.8516 (3) | 0.0774 (11) | |
H13A | 0.4327 | 0.4717 | 1.8867 | 0.116* | |
H13B | 0.3707 | 0.5970 | 1.8890 | 0.116* | |
H13C | 0.5700 | 0.6006 | 1.8617 | 0.116* | |
C18 | 0.4524 (5) | 0.0567 (5) | 1.3606 (3) | 0.0932 (14) | |
H18A | 0.4053 | −0.0296 | 1.3802 | 0.140* | |
H18B | 0.3925 | 0.1101 | 1.4031 | 0.140* | |
H18C | 0.5800 | 0.0844 | 1.3817 | 0.140* | |
C2 | 0.9975 (2) | 0.37248 (17) | 0.98204 (17) | 0.0290 (4) | |
C14 | 0.6978 (3) | 0.0531 (2) | 1.1280 (2) | 0.0426 (5) | |
H14 | 0.7576 | 0.1391 | 1.1405 | 0.051* | |
C4 | 1.0389 (3) | 0.56046 (18) | 1.11242 (18) | 0.0333 (4) | |
H4 | 1.0650 | 0.6009 | 1.1877 | 0.040* | |
C3 | 1.0364 (2) | 0.43359 (18) | 1.09464 (18) | 0.0337 (4) | |
H3 | 1.0607 | 0.3892 | 1.1580 | 0.040* | |
C15 | 0.6332 (3) | −0.1453 (2) | 1.0739 (2) | 0.0469 (5) | |
H15 | 0.6414 | −0.2229 | 1.0406 | 0.056* | |
C1 | 0.9929 (2) | 0.23451 (17) | 0.96117 (18) | 0.0315 (4) | |
C6 | 0.9910 (2) | 0.12260 (17) | 1.48043 (18) | 0.0297 (4) | |
C5 | 0.9782 (2) | 0.25449 (17) | 1.45794 (19) | 0.0327 (4) | |
C7 | 1.0223 (3) | 0.09013 (18) | 1.59434 (18) | 0.0332 (4) | |
H7 | 1.0371 | 0.1503 | 1.6576 | 0.040* | |
C11 | 0.3898 (3) | 0.5266 (3) | 1.7217 (2) | 0.0558 (7) | |
H11A | 0.2681 | 0.4705 | 1.7114 | 0.067* | |
H11B | 0.3889 | 0.6061 | 1.6883 | 0.067* | |
C16 | 0.4928 (3) | −0.1277 (3) | 1.1329 (2) | 0.0507 (6) | |
H16 | 0.3884 | −0.1895 | 1.1479 | 0.061* | |
C12 | 0.6734 (3) | 0.5318 (2) | 1.6179 (2) | 0.0410 (5) | |
H12 | 0.7168 | 0.6199 | 1.6218 | 0.049* | |
C10 | 0.4989 (3) | 0.3439 (3) | 1.6375 (3) | 0.0605 (7) | |
H10 | 0.4029 | 0.2771 | 1.6559 | 0.073* | |
C17 | 0.4214 (4) | 0.0649 (3) | 1.2339 (3) | 0.0689 (8) | |
H17A | 0.4508 | 0.1534 | 1.2159 | 0.083* | |
H17B | 0.2946 | 0.0265 | 1.2106 | 0.083* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu2 | 0.03678 (19) | 0.01434 (17) | 0.03383 (19) | 0.00974 (12) | 0.00320 (13) | 0.00240 (12) |
Cu1 | 0.04075 (19) | 0.01696 (18) | 0.0337 (2) | 0.01396 (13) | 0.00339 (13) | 0.00183 (12) |
O3 | 0.0661 (9) | 0.0273 (8) | 0.0518 (10) | 0.0207 (7) | −0.0015 (7) | 0.0100 (7) |
O2 | 0.0558 (8) | 0.0276 (7) | 0.0504 (9) | 0.0172 (6) | −0.0004 (7) | −0.0067 (7) |
O1 | 0.0536 (8) | 0.0189 (7) | 0.0444 (8) | 0.0174 (6) | 0.0061 (7) | 0.0024 (6) |
C9 | 0.0574 (14) | 0.0260 (11) | 0.089 (2) | 0.0094 (10) | 0.0257 (13) | 0.0077 (12) |
O4 | 0.0467 (7) | 0.0146 (6) | 0.0489 (9) | 0.0117 (5) | 0.0022 (6) | 0.0033 (6) |
N2 | 0.0481 (10) | 0.0546 (13) | 0.0476 (11) | 0.0225 (9) | 0.0078 (9) | 0.0009 (9) |
N1 | 0.0440 (9) | 0.0300 (9) | 0.0383 (9) | 0.0169 (7) | 0.0027 (7) | 0.0027 (7) |
N4 | 0.0402 (9) | 0.0469 (12) | 0.0382 (9) | 0.0138 (8) | 0.0032 (7) | 0.0009 (8) |
N3 | 0.0418 (9) | 0.0288 (9) | 0.0419 (10) | 0.0119 (7) | 0.0060 (7) | 0.0048 (7) |
C8 | 0.0490 (10) | 0.0235 (10) | 0.0356 (10) | 0.0136 (8) | 0.0025 (8) | 0.0045 (8) |
C13 | 0.0614 (17) | 0.121 (3) | 0.0501 (16) | 0.0303 (18) | 0.0069 (13) | −0.0189 (18) |
C18 | 0.0693 (19) | 0.144 (4) | 0.065 (2) | 0.032 (2) | 0.0096 (16) | −0.024 (2) |
C2 | 0.0308 (8) | 0.0195 (9) | 0.0394 (10) | 0.0107 (6) | 0.0058 (7) | 0.0022 (7) |
C14 | 0.0492 (12) | 0.0372 (12) | 0.0456 (12) | 0.0186 (9) | 0.0076 (10) | 0.0005 (9) |
C4 | 0.0433 (10) | 0.0224 (9) | 0.0356 (10) | 0.0122 (7) | 0.0021 (8) | −0.0008 (7) |
C3 | 0.0416 (10) | 0.0236 (10) | 0.0387 (11) | 0.0131 (7) | 0.0018 (8) | 0.0041 (8) |
C15 | 0.0462 (12) | 0.0357 (12) | 0.0586 (14) | 0.0107 (9) | 0.0049 (10) | 0.0016 (10) |
C1 | 0.0332 (9) | 0.0202 (9) | 0.0433 (11) | 0.0101 (6) | 0.0089 (8) | 0.0002 (8) |
C6 | 0.0324 (8) | 0.0185 (9) | 0.0402 (11) | 0.0098 (6) | 0.0048 (7) | 0.0025 (7) |
C5 | 0.0358 (9) | 0.0202 (9) | 0.0461 (11) | 0.0121 (7) | 0.0093 (8) | 0.0082 (8) |
C7 | 0.0442 (10) | 0.0201 (9) | 0.0369 (10) | 0.0122 (7) | 0.0036 (8) | −0.0018 (7) |
C11 | 0.0443 (12) | 0.0768 (19) | 0.0492 (14) | 0.0231 (12) | 0.0070 (10) | −0.0056 (13) |
C16 | 0.0445 (12) | 0.0464 (15) | 0.0614 (15) | 0.0116 (10) | 0.0042 (11) | 0.0084 (12) |
C12 | 0.0422 (11) | 0.0358 (12) | 0.0470 (12) | 0.0129 (8) | 0.0094 (9) | 0.0016 (9) |
C10 | 0.0479 (13) | 0.0483 (15) | 0.084 (2) | 0.0063 (11) | 0.0212 (13) | 0.0156 (13) |
C17 | 0.0745 (18) | 0.072 (2) | 0.0684 (18) | 0.0332 (15) | 0.0221 (15) | −0.0047 (15) |
Cu1—O1 | 1.9725 (14) | C13—H13A | 0.9600 |
Cu1—O1i | 1.9725 (14) | C13—H13B | 0.9600 |
Cu1—N1i | 1.9797 (17) | C13—H13C | 0.9600 |
Cu1—N1 | 1.9797 (18) | C18—C17 | 1.461 (5) |
Cu2—O4ii | 1.9505 (13) | C18—H18A | 0.9600 |
Cu2—O4 | 1.9505 (13) | C18—H18B | 0.9600 |
Cu2—N3ii | 2.0088 (18) | C18—H18C | 0.9600 |
Cu2—N3 | 2.0088 (18) | C2—C4iv | 1.393 (3) |
C1—O1 | 1.283 (3) | C2—C3 | 1.393 (3) |
C1—O2 | 1.232 (3) | C2—C1 | 1.507 (2) |
C5—O3 | 1.236 (3) | C14—H14 | 0.9300 |
C5—O4 | 1.280 (3) | C4—C3 | 1.388 (3) |
C9—C10 | 1.353 (4) | C4—C2iv | 1.393 (3) |
C9—N3 | 1.368 (3) | C4—H4 | 0.9300 |
C9—H9 | 0.9300 | C3—H3 | 0.9300 |
N2—C14 | 1.341 (3) | C15—C16 | 1.347 (3) |
N2—C16 | 1.361 (3) | C15—H15 | 0.9300 |
N2—C17 | 1.487 (3) | C6—C7 | 1.389 (3) |
N1—C14 | 1.321 (3) | C6—C8iii | 1.392 (3) |
N1—C15 | 1.373 (3) | C6—C5 | 1.508 (2) |
N4—C10 | 1.342 (3) | C7—H7 | 0.9300 |
N4—C12 | 1.347 (3) | C11—H11A | 0.9700 |
N4—C11 | 1.479 (3) | C11—H11B | 0.9700 |
N3—C12 | 1.318 (3) | C16—H16 | 0.9300 |
C8—C7 | 1.386 (3) | C12—H12 | 0.9300 |
C8—C6iii | 1.392 (3) | C10—H10 | 0.9300 |
C8—H8 | 0.9300 | C17—H17A | 0.9700 |
C13—C11 | 1.509 (4) | C17—H17B | 0.9700 |
O1—Cu1—O1i | 180.0 | C3—C2—C1 | 120.90 (18) |
O1—Cu1—N1i | 90.68 (7) | N1—C14—N2 | 111.0 (2) |
O1i—Cu1—N1i | 89.32 (7) | N1—C14—H14 | 124.5 |
O1—Cu1—N1 | 89.32 (7) | N2—C14—H14 | 124.5 |
O1i—Cu1—N1 | 90.68 (7) | C3—C4—C2iv | 120.28 (19) |
N1i—Cu1—N1 | 180.0 | C3—C4—H4 | 119.9 |
O4ii—Cu2—O4 | 180.0 | C2iv—C4—H4 | 119.9 |
O4ii—Cu2—N3ii | 89.55 (7) | C4—C3—C2 | 120.14 (19) |
O4—Cu2—N3ii | 90.45 (7) | C4—C3—H3 | 119.9 |
O4ii—Cu2—N3 | 90.45 (7) | C2—C3—H3 | 119.9 |
O4—Cu2—N3 | 89.55 (7) | C16—C15—N1 | 109.8 (2) |
N3ii—Cu2—N3 | 180.0 | C16—C15—H15 | 125.1 |
C1—O1—Cu1 | 106.68 (13) | N1—C15—H15 | 125.1 |
C10—C9—N3 | 109.6 (2) | O2—C1—O1 | 123.63 (18) |
C10—C9—H9 | 125.2 | O2—C1—C2 | 119.96 (19) |
N3—C9—H9 | 125.2 | O1—C1—C2 | 116.40 (18) |
C5—O4—Cu2 | 109.27 (13) | C7—C6—C8iii | 119.66 (18) |
C14—N2—C16 | 107.6 (2) | C7—C6—C5 | 120.69 (18) |
C14—N2—C17 | 125.8 (2) | C8iii—C6—C5 | 119.64 (18) |
C16—N2—C17 | 126.6 (2) | O3—C5—O4 | 123.98 (18) |
C14—N1—C15 | 105.37 (18) | O3—C5—C6 | 120.52 (19) |
C14—N1—Cu1 | 126.74 (16) | O4—C5—C6 | 115.50 (18) |
C15—N1—Cu1 | 127.86 (15) | C8—C7—C6 | 120.03 (19) |
C10—N4—C12 | 107.14 (19) | C8—C7—H7 | 120.0 |
C10—N4—C11 | 127.1 (2) | C6—C7—H7 | 120.0 |
C12—N4—C11 | 125.6 (2) | N4—C11—C13 | 111.2 (2) |
C12—N3—C9 | 105.09 (18) | N4—C11—H11A | 109.4 |
C12—N3—Cu2 | 126.86 (15) | C13—C11—H11A | 109.4 |
C9—N3—Cu2 | 128.05 (16) | N4—C11—H11B | 109.4 |
C7—C8—C6iii | 120.31 (19) | C13—C11—H11B | 109.4 |
C7—C8—H8 | 119.8 | H11A—C11—H11B | 108.0 |
C6iii—C8—H8 | 119.8 | C15—C16—N2 | 106.2 (2) |
C11—C13—H13A | 109.5 | C15—C16—H16 | 126.9 |
C11—C13—H13B | 109.5 | N2—C16—H16 | 126.9 |
H13A—C13—H13B | 109.5 | N3—C12—N4 | 111.3 (2) |
C11—C13—H13C | 109.5 | N3—C12—H12 | 124.3 |
H13A—C13—H13C | 109.5 | N4—C12—H12 | 124.3 |
H13B—C13—H13C | 109.5 | N4—C10—C9 | 106.9 (2) |
C17—C18—H18A | 109.5 | N4—C10—H10 | 126.6 |
C17—C18—H18B | 109.5 | C9—C10—H10 | 126.6 |
H18A—C18—H18B | 109.5 | C18—C17—N2 | 110.6 (3) |
C17—C18—H18C | 109.5 | C18—C17—H17A | 109.5 |
H18A—C18—H18C | 109.5 | N2—C17—H17A | 109.5 |
H18B—C18—H18C | 109.5 | C18—C17—H17B | 109.5 |
C4iv—C2—C3 | 119.57 (17) | N2—C17—H17B | 109.5 |
C4iv—C2—C1 | 119.52 (18) | H17A—C17—H17B | 108.1 |
Symmetry codes: (i) −x+2, −y, −z+2; (ii) −x+2, −y+1, −z+3; (iii) −x+2, −y, −z+3; (iv) −x+2, −y+1, −z+2. |
Experimental details
Crystal data | |
Chemical formula | [Cu(C8H4O4)(C5H8N2)2] |
Mr | 419.92 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 7.6864 (15), 10.948 (2), 11.372 (2) |
α, β, γ (°) | 93.14 (3), 92.61 (3), 105.54 (3) |
V (Å3) | 918.8 (3) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.22 |
Crystal size (mm) | 0.33 × 0.27 × 0.21 |
Data collection | |
Diffractometer | Rigaku R-AXIS RAPID |
Absorption correction | Multi-scan (ABSCOR; Higashi, 1995) |
Tmin, Tmax | 0.661, 0.775 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 8970, 4136, 3397 |
Rint | 0.018 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.032, 0.111, 1.15 |
No. of reflections | 4136 |
No. of parameters | 249 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.32, −0.49 |
Computer programs: PROCESS-AUTO (Rigaku, 1998), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL-Plus (Sheldrick, 1990).
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Chain structures have received much attention in coordination chemistry and materials chemistry (Lehn, 1990). An appropriate flexible bidentate organic acid bridge could be useful in the formation of chains in the presence of secondary ligands, such as 2,2'-bipyridine (bipy) and 1,10-phenanthroline (phen) (Qi et al., 2003). The N atoms from the secondary ligand may occupy two coordination positions of metal ions; the rest of the coordination positions are available for other carboxylate ligands to allow the formation of chain. We selected 1,4-benzenedicarboxylic acid (1,4-H2BDC) as a bridging ligand and 1-ethyl-1H-imidazole (EI) as a secondary ligand, generating the title compound, a new chain coordination polymer, [Cu(1,4-BDC)(EI)2], (I), which is reported here.
In compound (I), there exist two unique CuII atoms, both with site symmetry 1. Each CuII atom is four-coordinated by two carboxylate O atoms from two different 1,4-BDC ligands, and two N atoms from two EI ligands in a square-planar coordination environment (Fig. 1). The Cu—O and Cu—N distances are within their normal ranges (Table 1). As shown in Fig. 2, each 1,4-BDC acts as a bis-modentate ligand that binds two CuII atoms, forming two unique chains, both propagating in [010]. The EI ligands are attached to both sides of the chains.