catena-Poly[[dichloro­cadmium(II)]bis­[μ-1,3-bis­(imidazol-1-ylmeth­yl)benzene-κ²N³:κ²N^3′]]

The title compound, [CdCl₂(C₁₄H₁₄N₄)₂]_n, has been synthesized by the hydro­thermal method. The Cd^II 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.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C)= 0.003 Å
• R factor = 0.024
• wR factor = 0.048
• Data-to-parameter ratio = 17.8

checkCIF/PLATON results

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Computing details

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:κ²N^3']

Crystal data

[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) Å^3

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.048	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0112P)^2 + 0.4778P] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Cd1—N1^i	2.3445 (14)	C4—C5	1.506 (3)
Cd1—N1	2.3445 (14)	C4—H4A	0.9900
Cd1—N4^ii	2.3686 (15)	C4—H4B	0.9900
Cd1—N4^iii	2.3686 (15)	C5—C6	1.379 (3)
Cd1—Cl1	2.6473 (6)	C5—C10	1.390 (3)
Cd1—Cl1^i	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—Cd1^iv	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
N1^i—Cd1—N1	180.00 (7)	C5—C4—H4A	109.4
N1—Cd1—N4^ii	91.72 (5)	N2—C4—H4B	109.4
N1^i—Cd1—N4^ii	88.28 (5)	C5—C4—H4B	109.4
N1^i—Cd1—N4^iii	91.72 (5)	H4A—C4—H4B	108.0
N1—Cd1—N4^iii	88.28 (5)	C6—C5—C10	119.03 (19)
N4^ii—Cd1—N4^iii	180.00 (6)	C6—C5—C4	120.23 (18)
N1^i—Cd1—Cl1	92.07 (4)	C10—C5—C4	120.73 (18)
N1—Cd1—Cl1	87.93 (4)	C7—C6—C5	120.4 (2)
N4^ii—Cd1—Cl1	93.20 (4)	C7—C6—H6A	119.8
N4^iii—Cd1—Cl1	86.80 (4)	C5—C6—H6A	119.8
N1^i—Cd1—Cl1^i	87.93 (4)	C6—C7—C8	120.4 (2)
N1—Cd1—Cl1^i	92.07 (4)	C6—C7—H7A	119.8
N4^ii—Cd1—Cl1^i	86.80 (4)	C8—C7—H7A	119.8
N4^iii—Cd1—Cl1^i	93.20 (4)	C7—C8—C9	120.2 (2)
Cl1—Cd1—Cl1^i	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—Cd1^iv	122.77 (13)	N3—C11—H11B	109.3
C14—N4—Cd1^iv	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.