Bis(μ-salicyl­ato-κ³O,O′:O′)­bis­[(imidazole-κN³)(salicyl­ato-κ²O,O′)­cadmium(II)]

Each Cd atom in the title centrosymmetric dinuclear complex, [Cd₂(Hsal)₄(Him)₄] (where Hsal⁻ is the salicyl­ate monoanion, C₇H₅O₃⁻, and Him is imidazole, C₃H₄N₂), shows a pentagonal–bipyramidal geometry. Five carboxyl­ate O atoms of different salicyl­ates and two imidazole N atoms are coordinated to each Cd atom. The two Cd atoms are bridged by two tridentate chelating salicyl­ate ligands, and the Cd...Cd distance is 3.86 (3) Å. A two-dimensional layer structure is formed via intermolecular hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.026
• wR factor = 0.062
• Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O1      ..      10.51 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O5      ..      14.46 su

Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O2      ..       7.96 su

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis(µ-salicylato-κ³O,O':O')bis[(imidazole-κN³)(salicylato- κ²O,O')cadmium(II)]

Crystal data

[Cd2(C7H5O3)4(C3H4N2)4]	Z = 1
Mr = 1045.57	F(000) = 524
Triclinic, P1	Dx = 1.681 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.339 (2) Å	Cell parameters from 9315 reflections
b = 9.793 (2) Å	θ = 3.0–27.5°
c = 12.251 (3) Å	µ = 1.10 mm^−1
α = 79.21 (3)°	T = 293 K
β = 86.28 (3)°	Prism, colourless
γ = 69.76 (3)°	0.35 × 0.24 × 0.18 mm
V = 1032.7 (5) Å^3

Data collection

Rigaku RAXIS-RAPID diffractometer	4661 independent reflections
Radiation source: fine-focus sealed tube	4211 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.016
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.1°
ω scans	h = −12→12
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −11→12
Tmin = 0.699, Tmax = 0.826	l = −15→15
9420 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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.062	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0349P)^2 + 0.2931P] where P = (Fo^2 + 2Fc^2)/3
4661 reflections	(Δ/σ)max = 0.001
280 parameters	Δρmax = 0.80 e Å^−3
0 restraints	Δρmin = −0.50 e Å^−3

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

	x	y	z	Uiso*/Ueq
Cd1	0.05069 (2)	0.81226 (2)	0.09957 (1)	0.03202 (6)
O1	0.1281 (2)	0.5530 (2)	0.2132 (1)	0.0453 (4)
O2	−0.0677 (2)	0.7304 (2)	0.2656 (1)	0.0407 (4)
O3	−0.2717 (2)	0.6765 (2)	0.3878 (2)	0.0501 (4)
O4	0.2380 (2)	0.7028 (2)	−0.0317 (1)	0.0441 (4)
O5	0.1055 (2)	0.9356 (2)	−0.0912 (1)	0.0413 (4)
O6	0.4705 (2)	0.5660 (2)	−0.1383 (2)	0.0555 (5)
N1	−0.1341 (2)	0.7688 (2)	0.0175 (1)	0.0421 (4)
N2	−0.2461 (3)	0.6616 (3)	−0.0726 (2)	0.0607 (6)
N3	0.2250 (2)	0.8565 (2)	0.1905 (1)	0.0374 (4)
N4	0.4354 (2)	0.8122 (3)	0.2790 (1)	0.0530 (5)
C1	−0.0410 (2)	0.4850 (2)	0.3501 (2)	0.0334 (4)
C2	−0.1824 (2)	0.5313 (3)	0.4037 (2)	0.0383 (5)
C3	−0.2334 (3)	0.4291 (3)	0.4737 (2)	0.0544 (6)
C4	−0.1445 (4)	0.2818 (3)	0.4920 (2)	0.0607 (7)
C5	−0.0044 (4)	0.2340 (3)	0.4402 (3)	0.0601 (7)
C6	0.0467 (3)	0.3348 (3)	0.3699 (2)	0.0472 (6)
C7	0.0128 (2)	0.5935 (2)	0.2720 (2)	0.0338 (4)
C8	0.3010 (2)	0.8118 (2)	−0.2099 (2)	0.0317 (4)
C9	0.4279 (2)	0.6857 (2)	−0.2203 (2)	0.0384 (5)
C10	0.5162 (3)	0.6839 (3)	−0.3164 (2)	0.0470 (6)
C11	0.4783 (3)	0.8024 (3)	−0.4014 (2)	0.0498 (6)
C12	0.3516 (3)	0.9270 (3)	−0.3932 (2)	0.0479 (6)
C13	0.2648 (3)	0.9307 (2)	−0.2973 (2)	0.0398 (5)
C14	0.2085 (2)	0.8187 (2)	−0.1056 (2)	0.0316 (4)
C15	−0.1153 (3)	0.6767 (3)	−0.0520 (2)	0.0479 (6)
C16	−0.3566 (4)	0.7479 (4)	−0.0134 (3)	0.0709 (9)
C17	−0.2872 (3)	0.8143 (4)	0.0423 (3)	0.0592 (7)
C18	0.3582 (3)	0.7582 (3)	0.2214 (2)	0.0475 (6)
C19	0.3468 (3)	0.9533 (3)	0.2861 (2)	0.0565 (7)
C20	0.2170 (3)	0.9794 (3)	0.2322 (2)	0.0477 (6)
H3	−0.3278	0.4600	0.5084	0.065*
H4	−0.1788	0.2139	0.5397	0.073*
H5	0.0550	0.1343	0.4528	0.072*
H6	0.1408	0.3024	0.3351	0.057*
H10	0.6016	0.6014	−0.3228	0.056*
H11	0.5379	0.7997	−0.4653	0.060*
H12	0.3255	1.0070	−0.4516	0.057*
H13	0.1806	1.0144	−0.2913	0.048*
H15	−0.0220	0.6282	−0.0828	0.057*
H16	−0.4597	0.7591	−0.0114	0.085*
H17	−0.3353	0.8803	0.0899	0.071*
H18	0.3941	0.6630	0.2052	0.057*
H19	0.3713	1.0186	0.3213	0.068*
H20	0.1344	1.0673	0.2243	0.057*
H21	−0.2280	0.7254	0.3462	0.075*
H22	0.4097	0.5793	−0.0866	0.083*
H23	−0.2586	0.6069	−0.1159	0.073*
H24	0.5252	0.7661	0.3067	0.064*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03330 (9)	0.03102 (8)	0.03074 (8)	−0.01015 (6)	0.00409 (5)	−0.00590 (6)
O1	0.0422 (9)	0.0386 (8)	0.0507 (9)	−0.0114 (7)	0.0173 (7)	−0.0076 (7)
O2	0.0451 (9)	0.0295 (7)	0.0407 (8)	−0.0070 (6)	0.0076 (7)	−0.0036 (6)
O3	0.0339 (8)	0.0490 (9)	0.061 (1)	−0.0065 (7)	0.0119 (8)	−0.0120 (8)
O4	0.0491 (9)	0.0349 (8)	0.0369 (8)	−0.0038 (7)	0.0118 (7)	−0.0028 (7)
O5	0.0389 (8)	0.0326 (7)	0.0442 (9)	−0.0019 (6)	0.0113 (7)	−0.0104 (7)
O6	0.055 (1)	0.0363 (8)	0.055 (1)	0.0068 (7)	0.0132 (8)	−0.0043 (8)
N1	0.045 (1)	0.043 (1)	0.040 (1)	−0.0163 (8)	0.0001 (8)	−0.0102 (9)
N2	0.075 (2)	0.050 (1)	0.066 (2)	−0.026 (1)	−0.018 (1)	−0.016 (1)
N3	0.0384 (9)	0.0331 (9)	0.040 (1)	−0.0102 (7)	−0.0017 (8)	−0.007 (8)
N4	0.036 (1)	0.063 (1)	0.058 (1)	−0.013 (1)	−0.0064 (9)	−0.008 (1)
C1	0.033 (1)	0.032 (1)	0.033 (1)	−0.0107 (8)	0.0003 (8)	−0.0033 (8)
C2	0.034 (1)	0.045 (1)	0.036 (1)	−0.0133 (9)	0.0026 (9)	−0.010 (1)
C3	0.051 (6)	0.068 (2)	0.052 (2)	−0.032 (1)	0.014 (1)	−0.011 (1)
C4	0.080 (2)	0.060 (2)	0.051 (2)	−0.044 (2)	0.008 (1)	0.003 (1)
C5	0.068 (2)	0.039 (1)	0.069 (2)	−0.020 (1)	−0.000 (1)	0.005 (1)
C6	0.044 (1)	0.035 (1)	0.056 (1)	−0.009 (1)	0.006 (1)	−0.003 (1)
C7	0.035 (1)	0.033 (1)	0.032 (1)	−0.0096 (8)	0.0012 (8)	−0.0054 (8)
C8	0.030 (1)	0.0321 (9)	0.033 (1)	−0.0087 (8)	0.0061 (8)	−0.0118 (8)
C9	0.036 (1)	0.035 (1)	0.041 (1)	−0.0049 (9)	0.0044 (9)	−0.0121 (9)
C10	0.036 (1)	0.051 (1)	0.052 (1)	−0.007 (1)	0.015 (1)	−0.023 (1)
C11	0.049 (1)	0.066 (2)	0.042 (1)	−0.026 (1)	0.019 (1)	−0.022 (1)
C12	0.057 (2)	0.050 (1)	0.037 (1)	−0.022 (1)	0.009 (1)	−0.004 (1)
C13	0.042 (1)	0.035 (1)	0.039 (1)	−0.0089 (9)	0.0070 (9)	−0.0077 (9)
C14	0.030 (1)	0.0309 (9)	0.034 (1)	−0.0086 (8)	0.0043 (8)	−0.0101 (8)
C15	0.058 (2)	0.036 (1)	0.047 (1)	−0.011 (1)	−0.005 (1)	−0.009 (1)
C16	0.052 (2)	0.091 (2)	0.082 (2)	−0.034 (2)	−0.005 (2)	−0.025 (2)
C17	0.048 (2)	0.075 (2)	0.062 (2)	−0.022 (1)	0.007 (1)	−0.028 (2)
C18	0.040 (1)	0.042 (1)	0.056 (1)	−0.006 (1)	0.001 (1)	−0.014 (1)
C19	0.070 (2)	0.051 (1)	0.056 (2)	−0.026 (1)	−0.013 (1)	−0.011 (1)
C20	0.058 (2)	0.031 (1)	0.051 (1)	−0.009 (1)	−0.012 (1)	−0.008 (1)

Geometric parameters (Å, º)

Cd1—N1	2.251 (2)	C1—C7	1.491 (3)
Cd1—N3	2.232 (2)	C2—C3	1.386 (4)
Cd1—O1	2.538 (2)	C3—C4	1.376 (4)
Cd1—O2	2.390 (2)	C3—H3	0.9300
Cd1—O4	2.404 (2)	C4—C5	1.383 (4)
Cd1—O5^i	2.381 (2)	C4—H4	0.9300
Cd1—O5	2.530 (2)	C5—C6	1.378 (4)
O1—C7	1.243 (3)	C5—H5	0.9300
O2—C7	1.281 (3)	C6—H6	0.9300
O3—C2	1.361 (3)	C8—C13	1.387 (3)
O3—H21	0.8200	C8—C9	1.404 (3)
O4—C14	1.270 (3)	C8—C14	1.494 (3)
O5—C14	1.249 (2)	C9—C10	1.392 (3)
O5—Cd1^i	2.381 (2)	C10—C11	1.367 (4)
O6—C9	1.354 (3)	C10—H10	0.9300
O6—H22	0.8200	C11—C12	1.389 (4)
N1—C15	1.314 (3)	C11—H11	0.9300
N1—C17	1.374 (3)	C12—C13	1.383 (3)
N2—C15	1.326 (4)	C12—H12	0.9300
N2—C16	1.355 (4)	C13—H13	0.9300
N2—H23	0.8600	C15—H15	0.9300
N3—C18	1.309 (3)	C16—C17	1.351 (4)
N3—C20	1.370 (3)	C16—H16	0.9300
N4—C18	1.329 (3)	C17—H17	0.9300
N4—C19	1.359 (4)	C18—H18	0.9300
N4—H24	0.8600	C19—C20	1.341 (4)
C1—C6	1.397 (3)	C19—H19	0.9300
C1—C2	1.402 (3)	C20—H20	0.9300
N1—Cd1—O1	89.93 (7)	C5—C4—H4	119.7
N1—Cd1—O2	82.76 (7)	C5—C6—C1	120.9 (2)
N1—Cd1—O4	91.76 (7)	C5—C6—H6	119.5
N1—Cd1—O5	86.54 (7)	C6—C1—C2	118.5 (2)
N1—Cd1—O5^i	90.44 (7)	C6—C1—C7	120.9 (2)
N3—Cd1—O1	89.10 (7)	C6—C5—C4	119.7 (3)
N3—Cd1—O2	93.93 (7)	C6—C5—H5	120.2
N3—Cd1—O4	91.57 (7)	C7—O1—Cd1	89.3 (1)
N3—Cd1—O5	96.49 (7)	C7—O2—Cd1	95.2 (1)
N3—Cd1—O5^i	88.45 (7)	C8—C13—H13	119.4
N3—Cd1—N1	176.44 (7)	C9—O6—H22	109.5
N1—C15—N2	111.4 (2)	C9—C8—C14	120.5 (2)
N1—C15—H15	124.3	C9—C10—H10	119.8
N1—C17—H17	125.5	C10—C11—C12	120.6 (2)
N2—C15—H15	124.3	C10—C11—H11	119.7
N2—C16—H16	126.8	C10—C9—C8	119.6 (2)
N3—C18—N4	111.2 (2)	C11—C10—C9	120.5 (2)
N3—C18—H18	124.4	C11—C10—H10	119.8
N3—C20—H20	125.3	C11—C12—H12	120.4
N4—C18—H18	124.4	C12—C13—C8	121.2 (2)
N4—C19—H19	126.9	C12—C13—H13	119.4
O1—C7—C1	121.7 (2)	C12—C11—H11	119.7
O1—C7—O2	121.3 (2)	C13—C8—C9	118.8 (2)
O2—C7—C1	117.0 (2)	C13—C8—C14	120.7 (2)
O2—Cd1—O1	52.93 (5)	C13—C12—C11	119.2 (2)
O2—Cd1—O4	137.59 (5)	C13—C12—H12	120.4
O2—Cd1—O5	165.21 (5)	C14—O4—Cd1	95.9 (1)
O3—C2—C1	120.8 (2)	C14—O5—Cd1^i	164.3 (2)
O3—C2—C3	119.0 (2)	C14—O5—Cd1	90.5 (1)
O4—Cd1—O1	85.21 (6)	C15—N1—C17	105.4 (2)
O4—Cd1—O5	52.67 (5)	C15—N1—Cd1	126.8 (2)
O4—C14—C8	118.3 (2)	C15—N2—C16	107.8 (2)
O5^i—Cd1—O1	146.03 (5)	C15—N2—H23	126.1
O5—Cd1—O1	137.51 (5)	C16—N2—H23	126.1
O5^i—Cd1—O2	93.47 (6)	C16—C17—N1	109.1 (3)
O5^i—Cd1—O4	128.73 (6)	C16—C17—H17	125.5
O5^i—Cd1—O5	76.39 (6)	C17—C16—N2	106.3 (3)
O5—C14—C8	120.8 (2)	C17—C16—H16	126.8
O6—C9—C8	122.1 (2)	C17—N1—Cd1	127.1 (2)
O6—C9—C10	118.3 (2)	C18—N3—C20	105.6 (2)
C1—C6—H6	119.5	C18—N3—Cd1	124.0 (2)
C2—C1—C7	120.6 (2)	C18—N4—C19	107.6 (2)
C2—C3—H3	120.0	C18—N4—H24	126.2
C2—O3—H21	109.5	C19—C20—N3	109.5 (2)
C3—C4—C5	120.6 (3)	C19—C20—H20	125.3
C3—C4—H4	119.7	C19—N4—H24	126.2
C3—C2—C1	120.2 (2)	C20—N3—Cd1	130.3 (2)
C4—C3—C2	120.1 (2)	C20—C19—N4	106.2 (2)
C4—C3—H3	120.0	C20—C19—H19	126.9
C4—C5—H5	120.2	Cd1^i—O5—Cd1	103.61 (6)
Cd1—O1—C7—O2	−11.2 (2)	O5^i—Cd1—O2—C7	179.2 (1)
Cd1—O1—C7—C1	166.7 (2)	O5^i—Cd1—O4—C14	−7.1 (2)
Cd1—O2—C7—C1	−166.1 (2)	O5—Cd1—O1—C7	−159.4 (1)
Cd1—O2—C7—O1	11.9 (2)	O5^i—Cd1—O1—C7	16.1 (2)
Cd1^i—O5—C14—O4	155.9 (5)	O5—Cd1—O4—C14	0.6 (1)
Cd1—O5—C14—O4	1.1 (2)	O5^i—Cd1—O5—C14	173.2 (2)
Cd1^i—O5—C14—C8	−23.8 (7)	O5^i—Cd1—O5—Cd1^i	0.0
Cd1—O5—C14—C8	−178.5 (2)	O5^i—Cd1—N1—C15	145.8 (2)
Cd1—O4—C14—O5	−1.2 (2)	O5—Cd1—N1—C15	69.5 (2)
Cd1—O4—C14—C8	178.5 (2)	O5^i—Cd1—N1—C17	−45.3 (2)
Cd1—N1—C15—N2	171.0 (2)	O5—Cd1—N1—C17	−121.6 (2)
Cd1—N1—C17—C16	−170.8 (2)	O5^i—Cd1—N3—C18	−177.1 (2)
Cd1—N3—C18—N4	−176.7 (2)	O5—Cd1—N3—C18	−101.0 (2)
Cd1—N3—C20—C19	176.6 (2)	O5^i—Cd1—N3—C20	7.9 (2)
N1—Cd1—O1—C7	−74.6 (1)	O5—Cd1—N3—C20	84.0 (2)
N1—Cd1—O2—C7	89.2 (1)	O6—C9—C10—C11	−179.7 (2)
N1—Cd1—O4—C14	84.9 (1)	C1—C2—C3—C4	0.8 (4)
N1—Cd1—O5—C14	−95.5 (1)	C2—C3—C4—C5	−0.6 (5)
N1—Cd1—O5—Cd1^i	91.30 (8)	C2—C1—C7—O1	−170.9 (2)
N2—C16—C17—N1	−0.1 (4)	C2—C1—C6—C5	0.1 (4)
N3—Cd1—O5—Cd1^i	−86.81 (7)	C2—C1—C7—O2	7.1 (3)
N3—Cd1—O5—C14	86.4 (1)	C3—C4—C5—C6	0.2 (5)
N3—Cd1—O4—C14	−96.3 (1)	C4—C5—C6—C1	0.1 (5)
N3—Cd1—O2—C7	−92.1 (1)	C6—C1—C2—O3	179.6 (2)
N3—Cd1—O1—C7	102.0 (1)	C6—C1—C2—C3	−0.5 (3)
N4—C19—C20—N3	−0.7 (3)	C6—C1—C7—O1	7.8 (3)
O1—Cd1—O2—C7	−6.2 (1)	C6—C1—C7—O2	−174.2 (2)
O1—Cd1—O4—C14	174.7 (1)	C7—C1—C2—C3	178.1 (2)
O1—Cd1—O5—C14	−9.4 (2)	C7—C1—C2—O3	−1.8 (3)
O1—Cd1—O5—Cd1^i	177.41 (6)	C7—C1—C6—C5	−178.6 (2)
O1—Cd1—N1—C15	−68.1 (2)	C8—C9—C10—C11	−1.4 (4)
O1—Cd1—N1—C17	100.8 (2)	C9—C10—C11—C12	0.3 (4)
O1—Cd1—N3—C18	36.7 (2)	C9—C8—C13—C12	−0.4 (4)
O1—Cd1—N3—C20	−138.2 (2)	C9—C8—C14—O5	172.6 (2)
O2—Cd1—O1—C7	6.4 (1)	C9—C8—C14—O4	−7.1 (3)
O2—Cd1—O4—C14	166.1 (1)	C10—C11—C12—C13	0.8 (4)
O2—Cd1—O5—C14	−139.1 (2)	C11—C12—C13—C8	−0.7 (4)
O2—Cd1—O5—Cd1^i	47.7 (2)	C13—C8—C9—O6	179.6 (2)
O2—Cd1—N1—C15	−120.7 (2)	C13—C8—C9—C10	1.4 (3)
O2—Cd1—N1—C17	48.2 (2)	C13—C8—C14—O5	−6.2 (3)
O2—Cd1—N3—C18	89.5 (2)	C13—C8—C14—O4	174.1 (2)
O2—Cd1—N3—C20	−85.5 (2)	C14—C8—C9—C10	−177.4 (2)
O3—C2—C3—C4	−179.3 (2)	C14—C8—C9—O6	0.8 (3)
O4—Cd1—N3—C20	136.6 (2)	C14—C8—C13—C12	178.4 (2)
O4—Cd1—N3—C18	−48.4 (2)	C15—N2—C16—C17	0.2 (4)
O4—Cd1—N1—C17	−174.0 (2)	C15—N1—C17—C16	0.0 (3)
O4—Cd1—N1—C15	17.1 (2)	C16—N2—C15—N1	−0.2 (3)
O4—Cd1—O5—Cd1^i	−173.8 (1)	C17—N1—C15—N2	0.2 (3)
O4—Cd1—O5—C14	−0.6 (1)	C18—N3—C20—C19	0.9 (3)
O4—Cd1—O1—C7	−166.3 (1)	C18—N4—C19—C20	0.3 (3)
O4—Cd1—O2—C7	4.5 (2)	C19—N4—C18—N3	0.3 (3)
O5—Cd1—O2—C7	133.1 (2)	C20—N3—C18—N4	−0.7 (3)

Symmetry code: (i) −x, −y+2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H21···O2	0.82	1.75	2.486 (2)	149
O6—H22···O4	0.82	1.82	2.547 (2)	147
N2—H23···O1^ii	0.86	2.13	2.847 (3)	140
N4—H24···O3^iii	0.86	2.03	2.884 (3)	172

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