Two new cadmium(II) coordination polymers based on imid­azole-containing ligands: synthesis, structural characterization and fluorescence properties

The judicious selection of suitable ligands is vitally important in the construction of novel metal–organic frameworks (MOFs) with fascinating structures and inter­esting properties. Recently, imid­azole-containing multidentate ligands have received much attention. Two new Cd^II coordination frameworks, namely, poly[tris­{μ-1,4-bis­[(1H-imid­azol-1-yl)meth­yl]benzene-κ²N³:N^3′}tetra­kis­(nitrato-κ²O,O′)dicadmium], [Cd₂(NO₃)₄(C₁₄H₁₄N₄)₃]_n, (I), and poly[[bis­{μ₃-1,3,5-tris­[(1H-imid­azol-1-yl)meth­yl]benzene-κ³N³:N^3′:N^3′′}cadmium] hexa­fluoro­silicate], {[Cd(C₁₈H₁₈N₆)₂](SiF₆)}_n, (II), have been synthesized and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. In polymer (I), the 1,4-bis­[(1H-imid­azol-1-yl)meth­yl]benzene ligand bridges Cd²⁺ ions with a distorted seven-coordinated penta­gonal bipyramidal geometry, forming a one-dimensional ladder chain, and the nitrate anions coordinate to the Cd²⁺ ions in a terminal bidentate fashion. In the crystal, adjacent chains are further connected by C—H...O hydrogen bonds to generate a two-dimensional (2D) supra­molecular structure. Polymer (II) exhibits a 2D layered structure in which 1,3,5-tris­[(1H-imid­azol-1-yl)meth­yl] benzene ligands join Cd²⁺ centres having a six-coordinated octa­hedral structure. The layers are connected by hexa­fluoro­silicate anions via C—H...F hydrogen-bond inter­actions, giving rise to a three-dimensional supra­molecular network structure in the solid state. In addition, powder X-ray diffraction (PXRD) patterns were recorded, thermogravimetric analyses (TGA) carried out and fluorescence properties investigated.

Computing details

For both structures, data collection: CrystalClear (Rigaku, 2007); cell refinement: CrystalClear (Rigaku, 2007); data reduction: CrystalClear (Rigaku, 2007); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Poly[tris{µ-1,4-bis[(1H-imidazol-1-yl)methyl]benzene-κ²N³:N^3'}tetrakis(nitrato-κ²O,O')dicadmium] (I)

Crystal data

[Cd2(NO3)4(C14H14N4)3]	Z = 1
Mr = 1187.72	F(000) = 598
Triclinic, P1	Dx = 1.647 Mg m^−3
a = 9.9336 (8) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.3115 (10) Å	Cell parameters from 3703 reflections
c = 12.1571 (11) Å	θ = 3.9–28.5°
α = 98.729 (8)°	µ = 0.97 mm^−1
β = 101.515 (7)°	T = 293 K
γ = 94.942 (7)°	Block, colourless
V = 1197.31 (19) Å^3	0.25 × 0.22 × 0.15 mm

Data collection

Rigaku Mercury CCD diffractometer	5498 independent reflections
Radiation source: fine-focus sealed tube	4527 reflections with I > 2σ(I)
Detector resolution: 28.5714 pixels mm^-1	Rint = 0.028
Graphite Monochromator scans	θmax = 29.5°, θmin = 3.5°
Absorption correction: multi-scan (REQAB; Jacobson, 1998)	h = −9→12
Tmin = 0.780, Tmax = 1.000	k = −12→13
10076 measured reflections	l = −16→16

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.076	w = 1/[σ^2(Fo^2) + (0.0289P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
5498 reflections	Δρmax = 0.36 e Å^−3
325 parameters	Δρmin = −0.53 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.02489 (2)	0.75236 (2)	0.24022 (2)	0.04331 (8)
O1	0.0036 (3)	0.9793 (2)	0.34675 (18)	0.0688 (6)
O2	0.2029 (3)	0.9436 (2)	0.3217 (2)	0.0803 (7)
O3	0.2210 (2)	0.6904 (2)	0.16238 (19)	0.0686 (6)
O4	0.0572 (3)	0.5348 (2)	0.14411 (19)	0.0712 (6)
O5	0.1688 (3)	1.1387 (2)	0.39597 (19)	0.0864 (8)
O6	0.2441 (3)	0.4946 (2)	0.0862 (2)	0.1019 (9)
N1	0.0954 (2)	0.6770 (2)	0.40504 (18)	0.0460 (5)
N2	0.1389 (2)	0.6716 (2)	0.58797 (17)	0.0437 (5)
N3	−0.0487 (2)	0.8305 (2)	0.07670 (17)	0.0431 (5)
N4	−0.1947 (2)	0.9195 (2)	−0.04090 (17)	0.0444 (5)
N5	−0.2041 (2)	0.7059 (2)	0.24472 (18)	0.0447 (5)
N6	−0.3986 (2)	0.71194 (18)	0.30249 (17)	0.0408 (5)
C1	0.0923 (3)	0.7403 (3)	0.5072 (2)	0.0464 (6)
H1A	0.0613	0.8226	0.5210	0.056*
C2	0.1461 (3)	0.5617 (3)	0.4237 (2)	0.0496 (7)
H2A	0.1594	0.4955	0.3672	0.060*
C3	0.1738 (3)	0.5581 (3)	0.5351 (2)	0.0514 (7)
H3A	0.2101	0.4906	0.5698	0.062*
C4	0.1558 (3)	0.7153 (3)	0.7105 (2)	0.0547 (7)
H4A	0.1404	0.6392	0.7464	0.066*
H4B	0.0869	0.7735	0.7239	0.066*
C5	0.2975 (3)	0.7869 (2)	0.7641 (2)	0.0453 (6)
C6	0.3866 (3)	0.7384 (3)	0.8453 (2)	0.0624 (8)
H6A	0.3592	0.6593	0.8672	0.075*
C7	0.5158 (3)	0.8050 (3)	0.8949 (3)	0.0649 (9)
H7A	0.5735	0.7708	0.9507	0.078*
C8	0.5615 (3)	0.9209 (2)	0.8638 (2)	0.0438 (6)
C9	0.4722 (3)	0.9679 (3)	0.7816 (2)	0.0596 (8)
H9A	0.5001	1.0458	0.7582	0.072*
C10	0.3429 (3)	0.9025 (3)	0.7333 (3)	0.0639 (8)
H10A	0.2846	0.9374	0.6783	0.077*
C11	0.6980 (3)	0.9999 (3)	0.9186 (2)	0.0542 (7)
H11A	0.7284	1.0489	0.8641	0.065*
H11B	0.6863	1.0635	0.9825	0.065*
C12	−0.1409 (3)	0.9133 (3)	0.0667 (2)	0.0465 (6)
H12A	−0.1659	0.9626	0.1284	0.056*
C13	−0.1325 (3)	0.8338 (3)	−0.1053 (2)	0.0582 (8)
H13A	−0.1487	0.8162	−0.1844	0.070*
C14	−0.0435 (3)	0.7796 (3)	−0.0327 (2)	0.0501 (7)
H14A	0.0130	0.7171	−0.0535	0.060*
C15	−0.2613 (3)	0.7414 (2)	0.3318 (2)	0.0411 (6)
H15A	−0.2125	0.7816	0.4041	0.049*
C16	−0.3107 (3)	0.6514 (2)	0.1561 (2)	0.0488 (7)
H16A	−0.3019	0.6177	0.0828	0.059*
C17	−0.4310 (3)	0.6537 (2)	0.1911 (2)	0.0500 (7)
H17A	−0.5190	0.6218	0.1476	0.060*
C18	−0.4922 (3)	0.7248 (3)	0.3822 (2)	0.0517 (7)
H18A	−0.5846	0.7316	0.3406	0.062*
H18B	−0.4612	0.8051	0.4379	0.062*
C19	−0.4963 (3)	0.6073 (2)	0.4432 (2)	0.0426 (6)
C20	−0.5375 (3)	0.4812 (2)	0.3833 (2)	0.0463 (6)
H20A	−0.5629	0.4675	0.3041	0.056*
C21	−0.4585 (3)	0.6256 (2)	0.5603 (2)	0.0473 (7)
H21A	−0.4301	0.7103	0.6018	0.057*
N7	0.1256 (3)	1.0219 (2)	0.35643 (18)	0.0568 (6)
N8	0.1749 (3)	0.5723 (3)	0.1292 (2)	0.0596 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03512 (13)	0.05554 (14)	0.04043 (12)	0.00531 (9)	0.00949 (9)	0.01026 (8)
O1	0.0626 (17)	0.0659 (13)	0.0714 (15)	−0.0001 (11)	0.0104 (13)	0.0012 (10)
O2	0.0732 (19)	0.0791 (15)	0.0903 (17)	0.0066 (13)	0.0281 (15)	0.0072 (12)
O3	0.0515 (15)	0.0641 (13)	0.0860 (16)	0.0066 (11)	0.0150 (12)	0.0004 (11)
O4	0.0600 (16)	0.0713 (13)	0.0774 (16)	−0.0004 (11)	0.0267 (13)	−0.0135 (11)
O5	0.107 (2)	0.0666 (14)	0.0734 (16)	−0.0245 (13)	0.0262 (15)	−0.0148 (11)
O6	0.072 (2)	0.0993 (18)	0.124 (2)	0.0131 (14)	0.0396 (17)	−0.0393 (16)
N1	0.0432 (15)	0.0518 (13)	0.0423 (13)	0.0090 (10)	0.0041 (10)	0.0105 (10)
N2	0.0354 (13)	0.0511 (13)	0.0420 (12)	0.0024 (10)	0.0007 (10)	0.0119 (10)
N3	0.0399 (14)	0.0489 (12)	0.0403 (12)	0.0015 (10)	0.0098 (10)	0.0076 (9)
N4	0.0427 (14)	0.0453 (12)	0.0410 (13)	−0.0030 (10)	0.0022 (10)	0.0087 (9)
N5	0.0384 (14)	0.0565 (13)	0.0415 (12)	0.0023 (10)	0.0120 (10)	0.0129 (10)
N6	0.0382 (13)	0.0471 (12)	0.0423 (12)	0.0048 (9)	0.0137 (10)	0.0174 (9)
C1	0.0438 (17)	0.0511 (15)	0.0419 (15)	0.0108 (12)	0.0013 (12)	0.0087 (11)
C2	0.0388 (17)	0.0502 (16)	0.0592 (18)	0.0108 (12)	0.0095 (14)	0.0059 (12)
C3	0.0391 (17)	0.0511 (17)	0.0654 (19)	0.0109 (13)	0.0048 (14)	0.0203 (14)
C4	0.0432 (18)	0.0751 (19)	0.0444 (16)	0.0004 (14)	0.0054 (13)	0.0155 (13)
C5	0.0435 (17)	0.0547 (15)	0.0352 (14)	0.0022 (12)	0.0032 (12)	0.0098 (11)
C6	0.057 (2)	0.0630 (18)	0.0610 (19)	−0.0112 (15)	−0.0100 (15)	0.0313 (14)
C7	0.057 (2)	0.0687 (19)	0.0613 (19)	−0.0073 (15)	−0.0166 (16)	0.0345 (15)
C8	0.0439 (17)	0.0457 (14)	0.0399 (14)	0.0026 (12)	0.0024 (12)	0.0120 (11)
C9	0.061 (2)	0.0542 (16)	0.0596 (19)	−0.0010 (14)	−0.0079 (15)	0.0297 (14)
C10	0.058 (2)	0.0698 (19)	0.0604 (19)	0.0052 (16)	−0.0074 (16)	0.0296 (15)
C11	0.0500 (19)	0.0485 (15)	0.0598 (18)	0.0003 (13)	−0.0024 (14)	0.0178 (13)
C12	0.0465 (18)	0.0509 (15)	0.0405 (15)	0.0065 (12)	0.0069 (13)	0.0063 (11)
C13	0.071 (2)	0.0645 (18)	0.0382 (16)	0.0038 (16)	0.0151 (15)	0.0057 (13)
C14	0.054 (2)	0.0557 (16)	0.0442 (16)	0.0096 (13)	0.0182 (14)	0.0089 (12)
C15	0.0361 (16)	0.0514 (15)	0.0366 (14)	0.0009 (11)	0.0077 (11)	0.0124 (11)
C16	0.0495 (19)	0.0576 (16)	0.0383 (15)	−0.0019 (13)	0.0109 (13)	0.0080 (12)
C17	0.0387 (17)	0.0629 (17)	0.0451 (16)	−0.0047 (13)	0.0023 (13)	0.0146 (12)
C18	0.0497 (19)	0.0575 (16)	0.0601 (18)	0.0158 (13)	0.0273 (15)	0.0225 (13)
C19	0.0349 (16)	0.0511 (15)	0.0497 (16)	0.0069 (11)	0.0212 (12)	0.0162 (12)
C20	0.0442 (18)	0.0573 (16)	0.0410 (14)	0.0033 (12)	0.0172 (13)	0.0102 (12)
C21	0.0452 (18)	0.0476 (15)	0.0507 (16)	−0.0013 (12)	0.0189 (13)	0.0062 (12)
N7	0.075 (2)	0.0567 (16)	0.0356 (13)	−0.0016 (14)	0.0134 (13)	0.0029 (10)
N8	0.0469 (17)	0.0759 (18)	0.0505 (15)	0.0119 (14)	0.0104 (13)	−0.0089 (12)

Geometric parameters (Å, º)

Cd1—N1	2.261 (2)	C4—H4A	0.9700
Cd1—N3	2.268 (2)	C4—H4B	0.9700
Cd1—N5	2.297 (2)	C5—C6	1.373 (4)
Cd1—O3	2.422 (2)	C5—C10	1.369 (4)
Cd1—O4	2.446 (2)	C6—C7	1.378 (4)
Cd1—O2	2.471 (2)	C6—H6A	0.9300
Cd1—O1	2.544 (2)	C7—C8	1.374 (3)
O1—N7	1.230 (3)	C7—H7A	0.9300
O2—N7	1.245 (3)	C8—C9	1.374 (3)
O3—N8	1.240 (3)	C8—C11	1.493 (4)
O4—N8	1.256 (3)	C9—C10	1.371 (4)
O5—N7	1.232 (3)	C9—H9A	0.9300
O6—N8	1.224 (3)	C10—H10A	0.9300
N1—C1	1.320 (3)	C11—N4^ii	1.460 (3)
N1—C2	1.363 (3)	C11—H11A	0.9700
N2—C1	1.329 (3)	C11—H11B	0.9700
N2—C3	1.354 (3)	C12—H12A	0.9300
N2—C4	1.461 (3)	C13—C14	1.340 (4)
N3—C12	1.305 (3)	C13—H13A	0.9300
N3—C14	1.366 (3)	C14—H14A	0.9300
N4—C12	1.324 (3)	C15—H15A	0.9300
N4—C13	1.361 (3)	C16—C17	1.347 (4)
N4—C11^i	1.460 (3)	C16—H16A	0.9300
N5—C15	1.318 (3)	C17—H17A	0.9300
N5—C16	1.363 (3)	C18—C19	1.515 (3)
N6—C15	1.334 (3)	C18—H18A	0.9700
N6—C17	1.357 (3)	C18—H18B	0.9700
N6—C18	1.471 (3)	C19—C21	1.377 (3)
C1—H1A	0.9300	C19—C20	1.376 (3)
C2—C3	1.334 (4)	C20—C21^iii	1.385 (3)
C2—H2A	0.9300	C20—H20A	0.9300
C3—H3A	0.9300	C21—C20^iii	1.385 (3)
C4—C5	1.503 (4)	C21—H21A	0.9300
N1—Cd1—N3	178.82 (7)	C5—C6—C7	121.0 (3)
N1—Cd1—N5	91.99 (8)	C5—C6—H6A	119.5
N3—Cd1—N5	87.24 (8)	C7—C6—H6A	119.5
N1—Cd1—O3	94.51 (8)	C8—C7—C6	121.5 (3)
N3—Cd1—O3	86.61 (8)	C8—C7—H7A	119.2
N5—Cd1—O3	148.37 (8)	C6—C7—H7A	119.2
N1—Cd1—O4	86.24 (8)	C9—C8—C7	117.1 (3)
N3—Cd1—O4	94.75 (8)	C9—C8—C11	119.3 (2)
N5—Cd1—O4	97.63 (8)	C7—C8—C11	123.5 (2)
O3—Cd1—O4	52.11 (7)	C10—C9—C8	121.4 (3)
N1—Cd1—O2	86.29 (8)	C10—C9—H9A	119.3
N3—Cd1—O2	93.60 (8)	C8—C9—H9A	119.3
N5—Cd1—O2	134.34 (8)	C5—C10—C9	121.4 (3)
O3—Cd1—O2	77.04 (8)	C5—C10—H10A	119.3
O4—Cd1—O2	127.67 (8)	C9—C10—H10A	119.3
N1—Cd1—O1	91.81 (7)	N4^ii—C11—C8	113.4 (2)
N3—Cd1—O1	87.23 (7)	N4^ii—C11—H11A	108.9
N5—Cd1—O1	84.64 (8)	C8—C11—H11A	108.9
O3—Cd1—O1	125.96 (8)	N4^ii—C11—H11B	108.9
O4—Cd1—O1	177.05 (8)	C8—C11—H11B	108.9
O2—Cd1—O1	49.90 (8)	H11A—C11—H11B	107.7
N7—O1—Cd1	94.61 (17)	N3—C12—N4	112.7 (2)
N7—O2—Cd1	97.78 (19)	N3—C12—H12A	123.6
N8—O3—Cd1	95.77 (17)	N4—C12—H12A	123.6
N8—O4—Cd1	94.20 (16)	C14—C13—N4	106.8 (2)
C1—N1—C2	104.9 (2)	C14—C13—H13A	126.6
C1—N1—Cd1	124.85 (17)	N4—C13—H13A	126.6
C2—N1—Cd1	130.24 (18)	C13—C14—N3	109.5 (3)
C1—N2—C3	106.9 (2)	C13—C14—H14A	125.3
C1—N2—C4	125.8 (2)	N3—C14—H14A	125.3
C3—N2—C4	127.3 (2)	N5—C15—N6	111.1 (2)
C12—N3—C14	104.8 (2)	N5—C15—H15A	124.5
C12—N3—Cd1	122.92 (17)	N6—C15—H15A	124.5
C14—N3—Cd1	129.68 (18)	C17—C16—N5	109.5 (2)
C12—N4—C13	106.2 (2)	C17—C16—H16A	125.3
C12—N4—C11^i	126.5 (2)	N5—C16—H16A	125.3
C13—N4—C11^i	127.3 (2)	C16—C17—N6	106.5 (3)
C15—N5—C16	105.7 (2)	C16—C17—H17A	126.8
C15—N5—Cd1	126.16 (18)	N6—C17—H17A	126.8
C16—N5—Cd1	127.74 (17)	N6—C18—C19	111.3 (2)
C15—N6—C17	107.3 (2)	N6—C18—H18A	109.4
C15—N6—C18	124.9 (2)	C19—C18—H18A	109.4
C17—N6—C18	127.3 (2)	N6—C18—H18B	109.4
N1—C1—N2	111.5 (2)	C19—C18—H18B	109.4
N1—C1—H1A	124.3	H18A—C18—H18B	108.0
N2—C1—H1A	124.3	C21—C19—C20	118.9 (2)
C3—C2—N1	109.8 (2)	C21—C19—C18	120.2 (2)
C3—C2—H2A	125.1	C20—C19—C18	120.9 (2)
N1—C2—H2A	125.1	C19—C20—C21^iii	120.6 (2)
C2—C3—N2	106.9 (2)	C19—C20—H20A	119.7
C2—C3—H3A	126.5	C21^iii—C20—H20A	119.7
N2—C3—H3A	126.5	C19—C21—C20^iii	120.6 (2)
N2—C4—C5	112.0 (2)	C19—C21—H21A	119.7
N2—C4—H4A	109.2	C20^iii—C21—H21A	119.7
C5—C4—H4A	109.2	O1—N7—O5	121.1 (3)
N2—C4—H4B	109.2	O1—N7—O2	117.5 (2)
C5—C4—H4B	109.2	O5—N7—O2	121.3 (3)
H4A—C4—H4B	107.9	O6—N8—O3	120.7 (3)
C6—C5—C10	117.6 (3)	O6—N8—O4	121.4 (3)
C6—C5—C4	121.2 (2)	O3—N8—O4	117.9 (2)
C10—C5—C4	121.2 (2)
C2—N1—C1—N2	0.5 (3)	C11^i—N4—C13—C14	−178.5 (3)
Cd1—N1—C1—N2	179.41 (17)	N4—C13—C14—N3	−0.1 (3)
C3—N2—C1—N1	−0.1 (3)	C12—N3—C14—C13	0.2 (3)
C4—N2—C1—N1	176.8 (2)	Cd1—N3—C14—C13	162.0 (2)
C1—N1—C2—C3	−0.7 (3)	C16—N5—C15—N6	0.0 (3)
Cd1—N1—C2—C3	−179.56 (19)	Cd1—N5—C15—N6	172.91 (14)
N1—C2—C3—N2	0.7 (3)	C17—N6—C15—N5	0.5 (3)
C1—N2—C3—C2	−0.4 (3)	C18—N6—C15—N5	172.9 (2)
C4—N2—C3—C2	−177.2 (3)	C15—N5—C16—C17	−0.4 (3)
C1—N2—C4—C5	−90.5 (3)	Cd1—N5—C16—C17	−173.21 (16)
C3—N2—C4—C5	85.8 (3)	N5—C16—C17—N6	0.7 (3)
N2—C4—C5—C6	−117.2 (3)	C15—N6—C17—C16	−0.7 (3)
N2—C4—C5—C10	62.4 (4)	C18—N6—C17—C16	−172.9 (2)
C10—C5—C6—C7	1.0 (5)	C15—N6—C18—C19	−81.2 (3)
C4—C5—C6—C7	−179.4 (3)	C17—N6—C18—C19	89.7 (3)
C5—C6—C7—C8	−1.2 (5)	N6—C18—C19—C21	120.7 (3)
C6—C7—C8—C9	0.4 (5)	N6—C18—C19—C20	−59.3 (3)
C6—C7—C8—C11	177.1 (3)	C21—C19—C20—C21^iii	0.3 (4)
C7—C8—C9—C10	0.4 (5)	C18—C19—C20—C21^iii	−179.7 (2)
C11—C8—C9—C10	−176.4 (3)	C20—C19—C21—C20^iii	−0.3 (4)
C6—C5—C10—C9	−0.2 (5)	C18—C19—C21—C20^iii	179.7 (2)
C4—C5—C10—C9	−179.8 (3)	Cd1—O1—N7—O5	173.5 (2)
C8—C9—C10—C5	−0.6 (5)	Cd1—O1—N7—O2	−4.4 (3)
C9—C8—C11—N4^ii	−152.1 (3)	Cd1—O2—N7—O1	4.6 (3)
C7—C8—C11—N4^ii	31.3 (4)	Cd1—O2—N7—O5	−173.4 (2)
C14—N3—C12—N4	−0.1 (3)	Cd1—O3—N8—O6	−176.5 (2)
Cd1—N3—C12—N4	−163.57 (17)	Cd1—O3—N8—O4	1.5 (3)
C13—N4—C12—N3	0.1 (3)	Cd1—O4—N8—O6	176.5 (3)
C11^i—N4—C12—N3	178.6 (2)	Cd1—O4—N8—O3	−1.5 (3)
C12—N4—C13—C14	0.0 (3)

Symmetry codes: (i) x−1, y, z−1; (ii) x+1, y, z+1; (iii) −x−1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C15—H15A···O5^iv	0.93	2.38	3.267 (3)	159
C16—H16A···O6^v	0.93	2.40	3.314 (4)	168
C17—H17A···O6^vi	0.93	2.51	3.398 (4)	160

Symmetry codes: (iv) −x, −y+2, −z+1; (v) −x, −y+1, −z; (vi) x−1, y, z.

Poly[[bis{µ₃-1,3,5-tris[(1H-imidazol-1-yl)methyl]benzene-κ³N³:N^3':N^3''}cadmium] hexafluorosilicate] (II)

Crystal data

[Cd(C18H18N6)2](SiF6)	Dx = 1.521 Mg m^−3
Mr = 891.26	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3	Cell parameters from 3551 reflections
a = 9.5898 (2) Å	θ = 4.1–29.1°
c = 12.2158 (3) Å	µ = 0.67 mm^−1
V = 972.91 (5) Å^3	T = 293 K
Z = 1	Block, colourless
F(000) = 452	0.25 × 0.20 × 0.16 mm

Data collection

Rigaku Mercury CCD diffractometer	1623 independent reflections
Radiation source: fine-focus sealed tube	1453 reflections with I > 2σ(I)
Detector resolution: 28.5714 pixels mm^-1	Rint = 0.022
Graphite Monochromator scans	θmax = 29.3°, θmin = 4.1°
Absorption correction: multi-scan (REQAB; Jacobson, 1998)	h = −13→12
Tmin = 0.882, Tmax = 1.000	k = −12→12
8201 measured reflections	l = −15→16

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.027	H-atom parameters constrained
wR(F^2) = 0.066	w = 1/[σ^2(Fo^2) + (0.0287P)^2 + 0.3052P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max < 0.001
1623 reflections	Δρmax = 0.26 e Å^−3
86 parameters	Δρmin = −0.35 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	1.0000	0.0000	0.5000	0.04031 (11)
Si1	0.0000	0.0000	0.0000	0.0305 (2)
F1	0.15248 (12)	0.01996 (13)	0.07938 (8)	0.0457 (3)
N2	1.03296 (17)	0.36519 (17)	0.74645 (11)	0.0389 (3)
C5	0.8255 (2)	0.3663 (2)	0.86320 (13)	0.0378 (4)
N1	1.03700 (19)	0.22129 (19)	0.60726 (11)	0.0446 (3)
C4	0.9968 (2)	0.3999 (2)	0.85695 (15)	0.0437 (4)
H4A	1.0702	0.5119	0.8748	0.052*
H4B	1.0124	0.3336	0.9100	0.052*
C2	1.0838 (3)	0.3742 (2)	0.57260 (16)	0.0533 (5)
H2A	1.1135	0.4113	0.5013	0.064*
C6	0.6985 (2)	0.2079 (2)	0.86363 (14)	0.0395 (4)
H6A	0.7202	0.1236	0.8642	0.047*
C1	1.0070 (2)	0.2215 (2)	0.71248 (13)	0.0433 (4)
H1A	0.9718	0.1322	0.7578	0.052*
C3	1.0806 (2)	0.4629 (2)	0.65679 (18)	0.0536 (5)
H3A	1.1059	0.5700	0.6543	0.064*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.04950 (14)	0.04950 (14)	0.02193 (14)	0.02475 (7)	0.000	0.000
Si1	0.0354 (3)	0.0354 (3)	0.0208 (4)	0.01768 (16)	0.000	0.000
F1	0.0468 (6)	0.0531 (6)	0.0391 (5)	0.0264 (5)	−0.0117 (4)	−0.0019 (4)
N2	0.0355 (7)	0.0412 (7)	0.0392 (7)	0.0186 (6)	−0.0046 (6)	−0.0062 (6)
C5	0.0394 (9)	0.0442 (9)	0.0310 (7)	0.0216 (7)	−0.0062 (6)	−0.0088 (7)
N1	0.0571 (9)	0.0504 (9)	0.0300 (7)	0.0298 (8)	−0.0006 (6)	0.0006 (6)
C4	0.0411 (9)	0.0499 (10)	0.0412 (9)	0.0237 (8)	−0.0116 (7)	−0.0170 (8)
C2	0.0623 (12)	0.0536 (11)	0.0424 (10)	0.0278 (10)	0.0094 (9)	0.0117 (8)
C6	0.0458 (9)	0.0404 (9)	0.0365 (8)	0.0247 (8)	−0.0079 (7)	−0.0022 (7)
C1	0.0592 (11)	0.0447 (9)	0.0308 (8)	0.0297 (9)	−0.0025 (7)	−0.0003 (7)
C3	0.0536 (11)	0.0403 (10)	0.0623 (12)	0.0200 (9)	0.0097 (9)	0.0076 (9)

Geometric parameters (Å, º)

Cd1—N1^i	2.3650 (15)	N2—C4	1.472 (2)
Cd1—N1^ii	2.3650 (15)	C5—C6^xi	1.380 (2)
Cd1—N1^iii	2.3650 (15)	C5—C6	1.394 (2)
Cd1—N1	2.3650 (15)	C5—C4	1.510 (2)
Cd1—N1^iv	2.3651 (15)	N1—C1	1.317 (2)
Cd1—N1^v	2.3651 (15)	N1—C2	1.368 (2)
Si1—F1	1.6838 (9)	C4—H4A	0.9700
Si1—F1^vi	1.6838 (9)	C4—H4B	0.9700
Si1—F1^vii	1.6838 (9)	C2—C3	1.345 (3)
Si1—F1^viii	1.6838 (9)	C2—H2A	0.9300
Si1—F1^ix	1.6838 (9)	C6—C5^xii	1.380 (2)
Si1—F1^x	1.6838 (9)	C6—H6A	0.9300
N2—C1	1.338 (2)	C1—H1A	0.9300
N2—C3	1.363 (2)	C3—H3A	0.9300
N1^i—Cd1—N1^ii	92.27 (5)	F1^ix—Si1—F1^x	180.00 (13)
N1^i—Cd1—N1^iii	87.73 (5)	C1—N2—C3	106.54 (15)
N1^ii—Cd1—N1^iii	180.0	C1—N2—C4	124.97 (15)
N1^i—Cd1—N1	180.00 (7)	C3—N2—C4	128.12 (16)
N1^ii—Cd1—N1	87.73 (5)	C6^xi—C5—C6	119.22 (17)
N1^iii—Cd1—N1	92.27 (5)	C6^xi—C5—C4	120.90 (16)
N1^i—Cd1—N1^iv	92.27 (5)	C6—C5—C4	119.81 (15)
N1^ii—Cd1—N1^iv	92.27 (5)	C1—N1—C2	104.80 (15)
N1^iii—Cd1—N1^iv	87.73 (5)	C1—N1—Cd1	127.37 (12)
N1—Cd1—N1^iv	87.73 (5)	C2—N1—Cd1	127.70 (12)
N1^i—Cd1—N1^v	87.73 (5)	N2—C4—C5	110.62 (13)
N1^ii—Cd1—N1^v	87.73 (5)	N2—C4—H4A	109.5
N1^iii—Cd1—N1^v	92.27 (5)	C5—C4—H4A	109.5
N1—Cd1—N1^v	92.27 (5)	N2—C4—H4B	109.5
N1^iv—Cd1—N1^v	180.00 (6)	C5—C4—H4B	109.5
F1—Si1—F1^vi	180.0	H4A—C4—H4B	108.1
F1—Si1—F1^vii	89.86 (5)	C3—C2—N1	110.01 (17)
F1^vi—Si1—F1^vii	90.14 (5)	C3—C2—H2A	125.0
F1—Si1—F1^viii	90.14 (5)	N1—C2—H2A	125.0
F1^vi—Si1—F1^viii	89.86 (5)	C5^xii—C6—C5	120.77 (17)
F1^vii—Si1—F1^viii	180.00 (8)	C5^xii—C6—H6A	119.6
F1—Si1—F1^ix	89.86 (5)	C5—C6—H6A	119.6
F1^vi—Si1—F1^ix	90.14 (5)	N1—C1—N2	112.07 (16)
F1^vii—Si1—F1^ix	90.14 (5)	N1—C1—H1A	124.0
F1^viii—Si1—F1^ix	89.86 (5)	N2—C1—H1A	124.0
F1—Si1—F1^x	90.14 (5)	C2—C3—N2	106.58 (17)
F1^vi—Si1—F1^x	89.86 (5)	C2—C3—H3A	126.7
F1^vii—Si1—F1^x	89.86 (5)	N2—C3—H3A	126.7
F1^viii—Si1—F1^x	90.14 (5)
C1—N2—C4—C5	−87.9 (2)	C2—N1—C1—N2	−0.4 (2)
C3—N2—C4—C5	84.1 (2)	Cd1—N1—C1—N2	−176.52 (11)
C6^xi—C5—C4—N2	−104.42 (18)	C3—N2—C1—N1	0.9 (2)
C6—C5—C4—N2	72.7 (2)	C4—N2—C1—N1	174.37 (15)
C1—N1—C2—C3	−0.2 (2)	N1—C2—C3—N2	0.8 (2)
Cd1—N1—C2—C3	175.85 (14)	C1—N2—C3—C2	−1.0 (2)
C6^xi—C5—C6—C5^xii	0.8 (3)	C4—N2—C3—C2	−174.19 (17)
C4—C5—C6—C5^xii	−176.40 (11)

Symmetry codes: (i) −x+2, −y, −z+1; (ii) y+1, −x+y+1, −z+1; (iii) −y+1, x−y−1, z; (iv) x−y, x−1, −z+1; (v) −x+y+2, −x+1, z; (vi) −x, −y, −z; (vii) y, −x+y, −z; (viii) −y, x−y, z; (ix) x−y, x, −z; (x) −x+y, −x, z; (xi) −y+1, x−y, z; (xii) −x+y+1, −x+1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C4—H4B···F1^xiii	0.97	2.52	3.319 (2)	139
C1—H1A···F1^xiv	0.93	2.40	3.259 (2)	153
C1—H1A···F1^xiii	0.93	2.46	3.0247 (19)	119

Symmetry codes: (xiii) x−y+1, x, −z+1; (xiv) −x+1, −y, −z+1.