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The title compound, [CdCl2(C14H14N4)2]n, has been synthesized by the hydrothermal method. The CdII atom is six-coordinate with an octahedral geometry and the Cl− ions are in trans positions. The structure contains double-stranded chains with nanometre-sized cavities linked via π–π interactions to form two-dimensional layers. Solid-state fluorescent analyses show that the compound displays a strong violet emission band.
Supporting information
CCDC reference: 611638
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C)= 0.003 Å
- R factor = 0.024
- wR factor = 0.048
- Data-to-parameter ratio = 17.8
checkCIF/PLATON results
No syntax errors found
No errors found in this datablock
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
catena-Poly[[dichlorocadmium(II)]bis[µ-1,3-bis(imidazol-1-
ylmethyl)benzene]-
κ2N3:
κ2N3']
top
Crystal data top
[CdCl2(C14H14N4)2] | Z = 1 |
Mr = 659.88 | F(000) = 334 |
Triclinic, P1 | Dx = 1.564 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.8698 (11) Å | Cell parameters from 2134 reflections |
b = 8.8455 (14) Å | θ = 3.1–27.5° |
c = 11.0814 (12) Å | µ = 1.00 mm−1 |
α = 106.727 (4)° | T = 173 K |
β = 91.021 (4)° | Block, colourless |
γ = 107.385 (5)° | 0.25 × 0.15 × 0.15 mm |
V = 700.45 (17) Å3 | |
Data collection top
Mercury70 (2x2 bin mode) diffractometer | 3166 independent reflections |
Radiation source: fine-focus sealed tube | 3065 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.013 |
Detector resolution: no pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
CCD–profile–fitting scans | h = −10→10 |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000) | k = −9→11 |
Tmin = 0.751, Tmax = 0.860 | l = −14→14 |
5408 measured reflections | |
Refinement top
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)] = 0.024 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.048 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0112P)2 + 0.4778P] where P = (Fo2 + 2Fc2)/3 |
3166 reflections | (Δ/σ)max < 0.001 |
178 parameters | Δρmax = 0.29 e Å−3 |
0 restraints | Δρmin = −0.39 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 1.0000 | 0.0000 | 0.0000 | 0.02958 (6) | |
Cl1 | 0.66093 (6) | −0.18979 (6) | −0.06304 (5) | 0.03966 (11) | |
N1 | 0.9130 (2) | 0.1504 (2) | 0.18585 (14) | 0.0338 (3) | |
N2 | 0.7722 (2) | 0.2881 (2) | 0.32333 (14) | 0.0336 (3) | |
N3 | 0.7658 (2) | 0.3209 (2) | 0.85020 (14) | 0.0342 (3) | |
N4 | 0.9280 (2) | 0.1765 (2) | 0.89648 (15) | 0.0369 (4) | |
C1 | 0.7715 (2) | 0.2018 (2) | 0.20193 (17) | 0.0339 (4) | |
H1A | 0.6808 | 0.1804 | 0.1359 | 0.041* | |
C2 | 1.0060 (3) | 0.2051 (3) | 0.30336 (19) | 0.0393 (4) | |
H2A | 1.1151 | 0.1868 | 0.3220 | 0.047* | |
C3 | 0.9212 (3) | 0.2892 (3) | 0.38939 (18) | 0.0407 (5) | |
H3A | 0.9575 | 0.3390 | 0.4778 | 0.049* | |
C4 | 0.6377 (3) | 0.3663 (3) | 0.37486 (18) | 0.0404 (5) | |
H4A | 0.5477 | 0.3505 | 0.3049 | 0.049* | |
H4B | 0.6967 | 0.4875 | 0.4142 | 0.049* | |
C5 | 0.5448 (2) | 0.2930 (2) | 0.47230 (17) | 0.0339 (4) | |
C6 | 0.3974 (3) | 0.1514 (3) | 0.4351 (2) | 0.0459 (5) | |
H6A | 0.3542 | 0.1003 | 0.3477 | 0.055* | |
C7 | 0.3124 (3) | 0.0838 (3) | 0.5239 (3) | 0.0553 (6) | |
H7A | 0.2085 | −0.0116 | 0.4976 | 0.066* | |
C8 | 0.3774 (3) | 0.1538 (3) | 0.6512 (2) | 0.0471 (5) | |
H8A | 0.3187 | 0.1056 | 0.7117 | 0.057* | |
C9 | 0.5279 (3) | 0.2939 (2) | 0.69052 (18) | 0.0340 (4) | |
C10 | 0.6085 (2) | 0.3642 (2) | 0.60029 (17) | 0.0320 (4) | |
H10A | 0.7089 | 0.4627 | 0.6266 | 0.038* | |
C11 | 0.6065 (3) | 0.3678 (3) | 0.82744 (18) | 0.0406 (5) | |
H11A | 0.6399 | 0.4906 | 0.8517 | 0.049* | |
H11B | 0.5151 | 0.3288 | 0.8814 | 0.049* | |
C12 | 0.7661 (3) | 0.1888 (2) | 0.88664 (17) | 0.0336 (4) | |
H12 | 0.6619 | 0.1132 | 0.9033 | 0.040* | |
C13 | 0.9386 (3) | 0.3971 (3) | 0.8350 (2) | 0.0538 (6) | |
H13 | 0.9816 | 0.4941 | 0.8093 | 0.065* | |
C14 | 1.0369 (3) | 0.3076 (3) | 0.8635 (2) | 0.0505 (5) | |
H14 | 1.1626 | 0.3320 | 0.8611 | 0.061* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02895 (10) | 0.03372 (11) | 0.03089 (10) | 0.01709 (8) | 0.00503 (7) | 0.00963 (8) |
Cl1 | 0.0294 (2) | 0.0378 (3) | 0.0517 (3) | 0.0099 (2) | 0.0007 (2) | 0.0146 (2) |
N1 | 0.0313 (8) | 0.0390 (9) | 0.0330 (8) | 0.0172 (7) | 0.0059 (6) | 0.0074 (7) |
N2 | 0.0352 (8) | 0.0431 (9) | 0.0289 (7) | 0.0237 (7) | 0.0057 (6) | 0.0088 (7) |
N3 | 0.0426 (9) | 0.0368 (9) | 0.0314 (8) | 0.0199 (7) | 0.0057 (7) | 0.0152 (7) |
N4 | 0.0393 (9) | 0.0407 (9) | 0.0381 (9) | 0.0190 (8) | 0.0056 (7) | 0.0164 (7) |
C1 | 0.0328 (10) | 0.0443 (11) | 0.0277 (9) | 0.0186 (9) | 0.0044 (7) | 0.0091 (8) |
C2 | 0.0302 (10) | 0.0467 (12) | 0.0418 (10) | 0.0193 (9) | −0.0020 (8) | 0.0079 (9) |
C3 | 0.0384 (11) | 0.0505 (12) | 0.0317 (9) | 0.0208 (10) | −0.0044 (8) | 0.0041 (9) |
C4 | 0.0480 (12) | 0.0569 (13) | 0.0329 (9) | 0.0373 (11) | 0.0123 (9) | 0.0166 (9) |
C5 | 0.0336 (10) | 0.0427 (11) | 0.0349 (9) | 0.0262 (9) | 0.0073 (8) | 0.0114 (8) |
C6 | 0.0379 (11) | 0.0525 (13) | 0.0468 (12) | 0.0241 (10) | −0.0039 (9) | 0.0049 (10) |
C7 | 0.0342 (11) | 0.0470 (13) | 0.0784 (17) | 0.0089 (10) | −0.0017 (11) | 0.0145 (12) |
C8 | 0.0394 (11) | 0.0496 (13) | 0.0654 (14) | 0.0203 (10) | 0.0170 (11) | 0.0301 (11) |
C9 | 0.0384 (10) | 0.0387 (10) | 0.0393 (10) | 0.0268 (9) | 0.0124 (8) | 0.0177 (8) |
C10 | 0.0327 (9) | 0.0344 (10) | 0.0345 (9) | 0.0179 (8) | 0.0068 (8) | 0.0114 (8) |
C11 | 0.0553 (13) | 0.0480 (12) | 0.0364 (10) | 0.0358 (10) | 0.0138 (9) | 0.0191 (9) |
C12 | 0.0392 (10) | 0.0354 (10) | 0.0334 (9) | 0.0168 (8) | 0.0048 (8) | 0.0163 (8) |
C13 | 0.0520 (14) | 0.0536 (14) | 0.0669 (15) | 0.0132 (11) | 0.0110 (11) | 0.0387 (12) |
C14 | 0.0385 (12) | 0.0633 (15) | 0.0608 (14) | 0.0172 (11) | 0.0123 (10) | 0.0340 (12) |
Geometric parameters (Å, º) top
Cd1—N1i | 2.3445 (14) | C4—C5 | 1.506 (3) |
Cd1—N1 | 2.3445 (14) | C4—H4A | 0.9900 |
Cd1—N4ii | 2.3686 (15) | C4—H4B | 0.9900 |
Cd1—N4iii | 2.3686 (15) | C5—C6 | 1.379 (3) |
Cd1—Cl1 | 2.6473 (6) | C5—C10 | 1.390 (3) |
Cd1—Cl1i | 2.6473 (6) | C6—C7 | 1.377 (3) |
N1—C1 | 1.320 (2) | C6—H6A | 0.9500 |
N1—C2 | 1.363 (2) | C7—C8 | 1.385 (3) |
N2—C1 | 1.341 (2) | C7—H7A | 0.9500 |
N2—C3 | 1.367 (2) | C8—C9 | 1.387 (3) |
N2—C4 | 1.469 (2) | C8—H8A | 0.9500 |
N3—C12 | 1.342 (2) | C9—C10 | 1.390 (3) |
N3—C13 | 1.363 (3) | C9—C11 | 1.505 (3) |
N3—C11 | 1.472 (2) | C10—H10A | 0.9500 |
N4—C12 | 1.316 (2) | C11—H11A | 0.9900 |
N4—C14 | 1.368 (3) | C11—H11B | 0.9900 |
N4—Cd1iv | 2.3686 (15) | C12—H12 | 0.9500 |
C1—H1A | 0.9500 | C13—C14 | 1.352 (3) |
C2—C3 | 1.349 (3) | C13—H13 | 0.9500 |
C2—H2A | 0.9500 | C14—H14 | 0.9500 |
C3—H3A | 0.9500 | | |
| | | |
N1i—Cd1—N1 | 180.00 (7) | C5—C4—H4A | 109.4 |
N1—Cd1—N4ii | 91.72 (5) | N2—C4—H4B | 109.4 |
N1i—Cd1—N4ii | 88.28 (5) | C5—C4—H4B | 109.4 |
N1i—Cd1—N4iii | 91.72 (5) | H4A—C4—H4B | 108.0 |
N1—Cd1—N4iii | 88.28 (5) | C6—C5—C10 | 119.03 (19) |
N4ii—Cd1—N4iii | 180.00 (6) | C6—C5—C4 | 120.23 (18) |
N1i—Cd1—Cl1 | 92.07 (4) | C10—C5—C4 | 120.73 (18) |
N1—Cd1—Cl1 | 87.93 (4) | C7—C6—C5 | 120.4 (2) |
N4ii—Cd1—Cl1 | 93.20 (4) | C7—C6—H6A | 119.8 |
N4iii—Cd1—Cl1 | 86.80 (4) | C5—C6—H6A | 119.8 |
N1i—Cd1—Cl1i | 87.93 (4) | C6—C7—C8 | 120.4 (2) |
N1—Cd1—Cl1i | 92.07 (4) | C6—C7—H7A | 119.8 |
N4ii—Cd1—Cl1i | 86.80 (4) | C8—C7—H7A | 119.8 |
N4iii—Cd1—Cl1i | 93.20 (4) | C7—C8—C9 | 120.2 (2) |
Cl1—Cd1—Cl1i | 180.00 (3) | C7—C8—H8A | 119.9 |
C1—N1—C2 | 105.25 (15) | C9—C8—H8A | 119.9 |
C1—N1—Cd1 | 129.67 (12) | C8—C9—C10 | 118.70 (19) |
C2—N1—Cd1 | 125.08 (12) | C8—C9—C11 | 121.28 (18) |
C1—N2—C3 | 107.08 (15) | C10—C9—C11 | 120.01 (18) |
C1—N2—C4 | 126.18 (15) | C5—C10—C9 | 121.21 (19) |
C3—N2—C4 | 126.74 (15) | C5—C10—H10A | 119.4 |
C12—N3—C13 | 106.60 (16) | C9—C10—H10A | 119.4 |
C12—N3—C11 | 125.65 (17) | N3—C11—C9 | 111.61 (14) |
C13—N3—C11 | 127.71 (17) | N3—C11—H11A | 109.3 |
C12—N4—C14 | 105.16 (16) | C9—C11—H11A | 109.3 |
C12—N4—Cd1iv | 122.77 (13) | N3—C11—H11B | 109.3 |
C14—N4—Cd1iv | 130.40 (13) | C9—C11—H11B | 109.3 |
N1—C1—N2 | 111.39 (16) | H11A—C11—H11B | 108.0 |
N1—C1—H1A | 124.3 | N4—C12—N3 | 111.92 (17) |
N2—C1—H1A | 124.3 | N4—C12—H12 | 124.0 |
C3—C2—N1 | 110.32 (16) | N3—C12—H12 | 124.0 |
C3—C2—H2A | 124.8 | C14—C13—N3 | 106.58 (19) |
N1—C2—H2A | 124.8 | C14—C13—H13 | 126.7 |
C2—C3—N2 | 105.95 (16) | N3—C13—H13 | 126.7 |
C2—C3—H3A | 127.0 | C13—C14—N4 | 109.74 (19) |
N2—C3—H3A | 127.0 | C13—C14—H14 | 125.1 |
N2—C4—C5 | 111.36 (15) | N4—C14—H14 | 125.1 |
N2—C4—H4A | 109.4 | | |
Symmetry codes: (i) −x+2, −y, −z; (ii) −x+2, −y, −z+1; (iii) x, y, z−1; (iv) x, y, z+1. |
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