Poly[[μ3-4-(4,5-diaza­fluoren-9-ylideneamino)benzoato-κ3O,O′:N](methanol-κO)(thio­cyan­ato-κN)cadmium(II)]

Zheng, J.-M.; Du, C.-X.; Wu, Y.-J.

doi:10.1107/S1600536807019460

Poly[[μ₃-4-(4,5-diazafluoren-9-ylideneamino)benzoato-κ³O,O′:N](methanol-κO)(thiocyanato-κN)cadmium(II)]

In the crystal structure of the title compound, [Cd(C₁₈H₁₀NO₂)(NCS)(CH₃OH)]_n, the Cd^II atom is O,O′-chelated by the monoanionic carboxylate group and N,N′-chelated by the diazafluorene portion of a symmetry-related ligand. The geometry is seven-coordinate pentagonal bipyramidal. The crystal structure exhibits intermolecular O—H

O hydrogen bonds.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807019460/ng2247sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807019460/ng2247Isup2.hkl Contains datablock I

CCDC reference: 657601

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Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.004 Å
R factor = 0.029
wR factor = 0.073
Data-to-parameter ratio = 18.1

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Comment top

4,5-Diazafluorene-9-one and its derivatives are excellent chelating agents (Wang et al., 1998; Xiao et al., 2000; Xu et al., 2003). 4-(4,5-Diazafluoren-9-ylidieneamino)benzoic acid possesses a carboxylic acid substituent, and is then capable of binding through both the diazafluorene as well as the carboxyl parts of the deprotonated carboxylic acid.

In the crystal structure of the title complex (I), the Cd^II atom shows pentagonal bipyramid coordination. The carboxylate group functions in µ₃ bridging mode; it chelates to two metal atoms through the carboxyl and diazafluorene parts and additionally, it uses the oxygen atom of the carboxyl portion to interact with a third metal atom (Fig. 1). Such a bridging mode gives rise to a layer. The coordinated methanol molecular engages in a hydrogen bonding interaction to lead to a three-dimensional hydrogen-bonded structure.

Related literature top

For related literature, see: Wang et al. (1998); Xiao et al. (2000); Xu et al. (2003).

Experimental top

The dafb compound was synthesized by the condensation of 4,5-diazafluorene-9-one with 4-amino-benzoic acid in 1:1 molar ratio in anhydrous ethanol. The title complex was prepared by the reaction of Cd(NO₃)₂.4H₂O (0.308 g, 1.0 mmol), NaSCN (0.081 g, 1.0 mmol) and acid (0.301 g, 1.0 mmol) in 50 ml me thanol; the solution was heated for 2 h. Light yellow crystals were obtained by slow evaporation of the solvent.

Structure description top

For related literature, see: Wang et al. (1998); Xiao et al. (2000); Xu et al. (2003).

Computing details top

Data collection: SMART (Bruker 2001); cell refinement: SAINT (Bruker 2001); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures top

Fig. 1. The structure of the title complex showing the atom-numbering scheme.

Poly[[µ₃-4-(4,5-diazafluoren-9-ylideneamino)benzoato- κ³O,O':N](methanol-κO)(thiocyanoato- κN)cadmium(II)] top

Crystal data top

[Cd(C₁₈H₁₀NO₂)(NCS)(CH₄O)]	F(000) = 1000
M_r = 502.81	D_x = 1.711 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6196 reflections
a = 8.3118 (7) Å	θ = 2.4–28.0°
b = 8.8422 (7) Å	µ = 1.26 mm⁻¹
c = 26.829 (2) Å	T = 291 K
β = 98.193 (1)°	Block, yellow
V = 1951.7 (3) Å³	0.28 × 0.18 × 0.11 mm
Z = 4

Data collection top

Bruker SMART CCD area detector diffractometer	4767 independent reflections
Radiation source: fine-focus sealed tube	4054 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.023
φ and ω scans	θ_max = 28.2°, θ_min = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	h = −11→11
T_min = 0.718, T_max = 0.871	k = −11→11
17426 measured reflections	l = −35→35

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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.073	H-atom parameters not refined
S = 1.01	w = 1/[σ²(F_o²) + (0.0347P)² + 1.156P] where P = (F_o² + 2F_c²)/3
4767 reflections	(Δ/σ)_max = 0.002
263 parameters	Δρ_max = 0.73 e Å⁻³
0 restraints	Δρ_min = −0.80 e Å⁻³

Crystal data top

[Cd(C₁₈H₁₀NO₂)(NCS)(CH₄O)]	V = 1951.7 (3) Å³
M_r = 502.81	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 8.3118 (7) Å	µ = 1.26 mm⁻¹
b = 8.8422 (7) Å	T = 291 K
c = 26.829 (2) Å	0.28 × 0.18 × 0.11 mm
β = 98.193 (1)°

Data collection top

Bruker SMART CCD area detector diffractometer	4767 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	4054 reflections with I > 2σ(I)
T_min = 0.718, T_max = 0.871	R_int = 0.023
17426 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.029	0 restraints
wR(F²) = 0.073	H-atom parameters not refined
S = 1.01	Δρ_max = 0.73 e Å⁻³
4767 reflections	Δρ_min = −0.80 e Å⁻³
263 parameters

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	U_iso*/U_eq
Cd1	0.70919 (2)	0.48390 (2)	0.546677 (6)	0.03675 (7)
S1	0.95499 (18)	0.93208 (14)	0.63347 (4)	0.1048 (4)
O1	0.7890 (2)	0.5393 (3)	0.46472 (7)	0.0523 (5)
O2	0.5646 (2)	0.4085 (2)	0.46208 (6)	0.0444 (4)
O3	0.9340 (2)	0.3282 (2)	0.54939 (7)	0.0519 (5)
H3O	1.0209	0.3718	0.5490	0.078*
N1	0.5713 (2)	0.2399 (2)	0.06768 (6)	0.0354 (4)
N2	0.7869 (3)	0.0638 (3)	0.14334 (7)	0.0401 (5)
N3	0.5485 (3)	0.4793 (3)	0.22597 (8)	0.0481 (6)
N4	0.8030 (3)	0.7114 (3)	0.57061 (9)	0.0597 (7)
C1	0.4633 (3)	0.3307 (3)	0.04010 (9)	0.0427 (6)
H1	0.4402	0.3137	0.0056	0.051*
C2	0.3851 (4)	0.4483 (3)	0.06077 (10)	0.0495 (7)
H2	0.3110	0.5076	0.0401	0.059*
C3	0.4157 (4)	0.4792 (3)	0.11212 (10)	0.0462 (6)
H3	0.3618	0.5562	0.1266	0.055*
C4	0.5301 (3)	0.3895 (3)	0.14043 (8)	0.0372 (5)
C5	0.6003 (3)	0.2731 (3)	0.11655 (8)	0.0332 (5)
C6	0.7071 (3)	0.1857 (3)	0.15418 (8)	0.0344 (5)
C7	0.7030 (3)	0.2487 (3)	0.20194 (8)	0.0352 (5)
C8	0.7956 (3)	0.1783 (3)	0.24217 (9)	0.0439 (6)
H8	0.7994	0.2147	0.2748	0.053*
C9	0.8828 (4)	0.0508 (3)	0.23184 (10)	0.0497 (7)
H9	0.9475	0.0012	0.2580	0.060*
C10	0.8745 (4)	−0.0036 (3)	0.18286 (10)	0.0488 (7)
H10	0.9324	−0.0906	0.1774	0.059*
C11	0.5921 (3)	0.3827 (3)	0.19545 (8)	0.0375 (5)
C12	0.5947 (3)	0.4675 (3)	0.27888 (9)	0.0414 (6)
C13	0.7029 (3)	0.5695 (3)	0.30414 (9)	0.0444 (6)
H13	0.7547	0.6397	0.2861	0.053*
C14	0.7345 (3)	0.5677 (3)	0.35641 (9)	0.0430 (6)
H14	0.8113	0.6333	0.3732	0.052*
C15	0.6512 (3)	0.4675 (3)	0.38363 (8)	0.0352 (5)
C16	0.5414 (3)	0.3666 (3)	0.35808 (9)	0.0427 (6)
H16	0.4856	0.2996	0.3761	0.051*
C17	0.5141 (4)	0.3645 (3)	0.30582 (9)	0.0483 (6)
H17	0.4423	0.2947	0.2889	0.058*
C18	0.6715 (3)	0.4716 (3)	0.43996 (9)	0.0379 (5)
C19	0.8661 (4)	0.8014 (3)	0.59673 (10)	0.0527 (7)
C20	0.9307 (4)	0.1948 (4)	0.52030 (14)	0.0719 (9)
H20A	0.8645	0.1203	0.5337	0.108*
H20B	1.0392	0.1566	0.5213	0.108*
H20C	0.8860	0.2169	0.4861	0.108*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.03888 (11)	0.04895 (12)	0.02229 (9)	−0.00736 (8)	0.00388 (7)	0.00269 (7)
S1	0.1406 (11)	0.0846 (7)	0.0753 (7)	−0.0278 (7)	−0.0325 (7)	−0.0164 (6)
O1	0.0524 (12)	0.0758 (13)	0.0274 (8)	−0.0102 (10)	0.0012 (8)	−0.0017 (8)
O2	0.0512 (11)	0.0575 (11)	0.0263 (8)	0.0008 (9)	0.0115 (7)	0.0070 (8)
O3	0.0420 (10)	0.0662 (13)	0.0472 (10)	−0.0041 (9)	0.0050 (8)	−0.0049 (9)
N1	0.0417 (11)	0.0454 (11)	0.0190 (8)	−0.0020 (9)	0.0041 (8)	−0.0035 (7)
N2	0.0423 (12)	0.0493 (12)	0.0292 (10)	0.0053 (10)	0.0068 (8)	−0.0049 (9)
N3	0.0696 (16)	0.0512 (13)	0.0230 (10)	0.0145 (11)	0.0043 (10)	−0.0049 (9)
N4	0.0773 (18)	0.0629 (16)	0.0371 (12)	−0.0212 (14)	0.0015 (12)	−0.0017 (11)
C1	0.0541 (16)	0.0492 (15)	0.0232 (11)	−0.0006 (12)	0.0002 (10)	−0.0007 (10)
C2	0.0613 (18)	0.0505 (15)	0.0333 (13)	0.0104 (13)	−0.0052 (12)	0.0029 (11)
C3	0.0586 (17)	0.0446 (14)	0.0346 (13)	0.0108 (12)	0.0035 (12)	−0.0030 (10)
C4	0.0477 (14)	0.0412 (13)	0.0225 (10)	−0.0008 (11)	0.0046 (9)	−0.0015 (9)
C5	0.0374 (12)	0.0408 (12)	0.0218 (10)	−0.0036 (10)	0.0057 (9)	−0.0010 (9)
C6	0.0360 (12)	0.0444 (13)	0.0231 (10)	−0.0012 (10)	0.0055 (9)	−0.0019 (9)
C7	0.0388 (13)	0.0449 (13)	0.0222 (10)	−0.0009 (10)	0.0055 (9)	−0.0026 (9)
C8	0.0482 (15)	0.0579 (16)	0.0246 (11)	0.0038 (12)	0.0021 (10)	−0.0023 (10)
C9	0.0499 (16)	0.0644 (18)	0.0325 (13)	0.0128 (14)	−0.0021 (11)	0.0015 (12)
C10	0.0482 (15)	0.0586 (17)	0.0390 (14)	0.0134 (13)	0.0042 (12)	−0.0037 (11)
C11	0.0463 (14)	0.0435 (13)	0.0224 (10)	0.0012 (11)	0.0036 (9)	−0.0019 (9)
C12	0.0541 (15)	0.0477 (14)	0.0226 (10)	0.0152 (12)	0.0064 (10)	−0.0059 (9)
C13	0.0458 (15)	0.0603 (16)	0.0284 (12)	0.0017 (12)	0.0102 (10)	0.0059 (11)
C14	0.0405 (14)	0.0609 (16)	0.0273 (11)	−0.0045 (12)	0.0044 (10)	0.0000 (11)
C15	0.0389 (12)	0.0459 (13)	0.0213 (10)	0.0064 (10)	0.0062 (9)	−0.0006 (9)
C16	0.0571 (16)	0.0412 (13)	0.0311 (12)	−0.0005 (12)	0.0110 (11)	−0.0016 (10)
C17	0.0671 (18)	0.0434 (14)	0.0330 (13)	−0.0008 (13)	0.0020 (12)	−0.0095 (11)
C18	0.0446 (14)	0.0451 (13)	0.0245 (11)	0.0064 (11)	0.0070 (10)	0.0012 (9)
C19	0.0621 (18)	0.0596 (18)	0.0344 (13)	−0.0082 (14)	0.0001 (12)	0.0070 (12)
C20	0.066 (2)	0.068 (2)	0.083 (2)	−0.0048 (17)	0.0171 (19)	−0.0144 (18)

Geometric parameters (Å, º) top

Cd1—N4	2.219 (3)	C3—H3	0.9300
Cd1—O3	2.314 (2)	C4—C5	1.385 (3)
Cd1—N1ⁱ	2.394 (2)	C4—C11	1.494 (3)
Cd1—O1	2.4351 (19)	C5—C6	1.466 (3)
Cd1—O2ⁱⁱ	2.4466 (19)	C6—C7	1.402 (3)
Cd1—O2	2.5027 (17)	C7—C8	1.382 (3)
Cd1—N2ⁱ	2.6161 (19)	C7—C11	1.496 (3)
S1—C19	1.626 (3)	C8—C9	1.389 (4)
O1—C18	1.252 (3)	C8—H8	0.9300
O2—C18	1.266 (3)	C9—C10	1.392 (4)
O2—Cd1ⁱⁱ	2.4466 (18)	C9—H9	0.9300
O3—C20	1.412 (4)	C10—H10	0.9300
O3—H3O	0.8200	C12—C13	1.381 (4)
N1—C5	1.332 (3)	C12—C17	1.393 (4)
N1—C1	1.345 (3)	C13—C14	1.390 (3)
N1—Cd1ⁱⁱⁱ	2.394 (2)	C13—H13	0.9300
N2—C6	1.319 (3)	C14—C15	1.394 (4)
N2—C10	1.338 (3)	C14—H14	0.9300
N2—Cd1ⁱⁱⁱ	2.6161 (19)	C15—C16	1.386 (4)
N3—C11	1.272 (3)	C15—C18	1.497 (3)
N3—C12	1.421 (3)	C16—C17	1.388 (3)
N4—C19	1.138 (4)	C16—H16	0.9300
C1—C2	1.384 (4)	C17—H17	0.9300
C1—H1	0.9300	C20—H20A	0.9600
C2—C3	1.392 (4)	C20—H20B	0.9600
C2—H2	0.9300	C20—H20C	0.9600
C3—C4	1.380 (4)

N4—Cd1—O3	106.34 (9)	N1—C5—C6	124.7 (2)
N4—Cd1—N1ⁱ	147.31 (8)	C4—C5—C6	109.10 (19)
O3—Cd1—N1ⁱ	84.96 (7)	N2—C6—C7	127.2 (2)
N4—Cd1—O1	87.08 (8)	N2—C6—C5	123.57 (19)
O3—Cd1—O1	79.96 (7)	C7—C6—C5	109.2 (2)
N1ⁱ—Cd1—O1	125.45 (7)	C8—C7—C6	116.8 (2)
N4—Cd1—O2ⁱⁱ	87.65 (9)	C8—C7—C11	135.5 (2)
O3—Cd1—O2ⁱⁱ	165.99 (7)	C6—C7—C11	107.66 (19)
N1ⁱ—Cd1—O2ⁱⁱ	82.77 (7)	C7—C8—C9	117.3 (2)
O1—Cd1—O2ⁱⁱ	101.78 (6)	C7—C8—H8	121.4
N4—Cd1—O2	127.41 (7)	C9—C8—H8	121.4
O3—Cd1—O2	98.71 (6)	C8—C9—C10	120.8 (2)
N1ⁱ—Cd1—O2	78.99 (6)	C8—C9—H9	119.6
O1—Cd1—O2	52.57 (6)	C10—C9—H9	119.6
O2ⁱⁱ—Cd1—O2	72.34 (7)	N2—C10—C9	122.8 (2)
N4—Cd1—N2ⁱ	80.35 (8)	N2—C10—H10	118.6
O3—Cd1—N2ⁱ	77.79 (7)	C9—C10—H10	118.6
N1ⁱ—Cd1—N2ⁱ	72.08 (6)	N3—C11—C4	121.3 (2)
O1—Cd1—N2ⁱ	150.11 (7)	N3—C11—C7	133.2 (2)
O2ⁱⁱ—Cd1—N2ⁱ	104.65 (6)	C4—C11—C7	105.50 (19)
O2—Cd1—N2ⁱ	151.04 (7)	C13—C12—C17	120.0 (2)
C18—O1—Cd1	95.20 (15)	C13—C12—N3	120.4 (2)
C18—O2—Cd1ⁱⁱ	119.27 (16)	C17—C12—N3	119.0 (2)
C18—O2—Cd1	91.66 (14)	C12—C13—C14	120.3 (2)
Cd1ⁱⁱ—O2—Cd1	107.66 (7)	C12—C13—H13	119.9
C20—O3—Cd1	121.83 (19)	C14—C13—H13	119.9
C20—O3—H3O	109.5	C13—C14—C15	120.0 (2)
Cd1—O3—H3O	115.4	C13—C14—H14	120.0
C5—N1—C1	115.0 (2)	C15—C14—H14	120.0
C5—N1—Cd1ⁱⁱⁱ	112.84 (15)	C16—C15—C14	119.4 (2)
C1—N1—Cd1ⁱⁱⁱ	131.95 (15)	C16—C15—C18	119.1 (2)
C6—N2—C10	115.0 (2)	C14—C15—C18	121.4 (2)
C6—N2—Cd1ⁱⁱⁱ	106.82 (15)	C15—C16—C17	120.7 (2)
C10—N2—Cd1ⁱⁱⁱ	138.01 (17)	C15—C16—H16	119.7
C11—N3—C12	122.2 (2)	C17—C16—H16	119.7
C19—N4—Cd1	157.6 (2)	C16—C17—C12	119.6 (2)
N1—C1—C2	122.9 (2)	C16—C17—H17	120.2
N1—C1—H1	118.5	C12—C17—H17	120.2
C2—C1—H1	118.5	O1—C18—O2	120.6 (2)
C1—C2—C3	120.9 (2)	O1—C18—C15	120.9 (2)
C1—C2—H2	119.5	O2—C18—C15	118.5 (2)
C3—C2—H2	119.5	N4—C19—S1	179.1 (3)
C4—C3—C2	116.5 (2)	O3—C20—H20A	109.5
C4—C3—H3	121.7	O3—C20—H20B	109.5
C2—C3—H3	121.7	H20A—C20—H20B	109.5
C3—C4—C5	118.4 (2)	O3—C20—H20C	109.5
C3—C4—C11	132.9 (2)	H20A—C20—H20C	109.5
C5—C4—C11	108.6 (2)	H20B—C20—H20C	109.5
N1—C5—C4	126.2 (2)

N4—Cd1—O1—C18	−144.23 (18)	Cd1ⁱⁱⁱ—N2—C6—C5	−1.2 (3)
O3—Cd1—O1—C18	108.61 (17)	N1—C5—C6—N2	0.1 (4)
N1ⁱ—Cd1—O1—C18	32.23 (19)	C4—C5—C6—N2	177.4 (2)
O2ⁱⁱ—Cd1—O1—C18	−57.24 (17)	N1—C5—C6—C7	−177.3 (2)
O2—Cd1—O1—C18	−0.61 (15)	C4—C5—C6—C7	0.0 (3)
N2ⁱ—Cd1—O1—C18	150.96 (16)	N2—C6—C7—C8	1.7 (4)
N4—Cd1—O2—C18	48.83 (18)	C5—C6—C7—C8	179.0 (2)
O3—Cd1—O2—C18	−69.56 (15)	N2—C6—C7—C11	−178.1 (2)
N1ⁱ—Cd1—O2—C18	−152.65 (15)	C5—C6—C7—C11	−0.8 (3)
O1—Cd1—O2—C18	0.60 (14)	C6—C7—C8—C9	−0.7 (4)
O2ⁱⁱ—Cd1—O2—C18	121.51 (17)	C11—C7—C8—C9	179.1 (3)
N2ⁱ—Cd1—O2—C18	−150.06 (16)	C7—C8—C9—C10	−0.8 (4)
N4—Cd1—O2—Cd1ⁱⁱ	−72.68 (12)	C6—N2—C10—C9	−0.6 (4)
O3—Cd1—O2—Cd1ⁱⁱ	168.93 (7)	Cd1ⁱⁱⁱ—N2—C10—C9	−176.0 (2)
N1ⁱ—Cd1—O2—Cd1ⁱⁱ	85.84 (7)	C8—C9—C10—N2	1.5 (5)
O1—Cd1—O2—Cd1ⁱⁱ	−120.91 (10)	C12—N3—C11—C4	174.4 (2)
O2ⁱⁱ—Cd1—O2—Cd1ⁱⁱ	0.0	C12—N3—C11—C7	−5.6 (5)
N2ⁱ—Cd1—O2—Cd1ⁱⁱ	88.43 (14)	C3—C4—C11—N3	−5.9 (5)
N4—Cd1—O3—C20	−156.4 (2)	C5—C4—C11—N3	178.8 (2)
N1ⁱ—Cd1—O3—C20	54.9 (2)	C3—C4—C11—C7	174.2 (3)
O1—Cd1—O3—C20	−72.4 (2)	C5—C4—C11—C7	−1.2 (3)
O2ⁱⁱ—Cd1—O3—C20	26.0 (4)	C8—C7—C11—N3	1.5 (5)
O2—Cd1—O3—C20	−23.1 (2)	C6—C7—C11—N3	−178.8 (3)
N2ⁱ—Cd1—O3—C20	127.7 (2)	C8—C7—C11—C4	−178.5 (3)
O3—Cd1—N4—C19	−63.6 (7)	C6—C7—C11—C4	1.2 (3)
N1ⁱ—Cd1—N4—C19	43.0 (8)	C11—N3—C12—C13	110.8 (3)
O1—Cd1—N4—C19	−142.3 (7)	C11—N3—C12—C17	−77.4 (4)
O2ⁱⁱ—Cd1—N4—C19	115.8 (7)	C17—C12—C13—C14	1.5 (4)
O2—Cd1—N4—C19	−178.7 (7)	N3—C12—C13—C14	173.1 (2)
N2ⁱ—Cd1—N4—C19	10.5 (7)	C12—C13—C14—C15	−3.1 (4)
C5—N1—C1—C2	−1.2 (4)	C13—C14—C15—C16	2.3 (4)
Cd1ⁱⁱⁱ—N1—C1—C2	173.6 (2)	C13—C14—C15—C18	−174.6 (2)
N1—C1—C2—C3	0.3 (5)	C14—C15—C16—C17	0.0 (4)
C1—C2—C3—C4	1.7 (4)	C18—C15—C16—C17	177.1 (2)
C2—C3—C4—C5	−2.6 (4)	C15—C16—C17—C12	−1.7 (4)
C2—C3—C4—C11	−177.7 (3)	C13—C12—C17—C16	0.9 (4)
C1—N1—C5—C4	0.1 (4)	N3—C12—C17—C16	−170.9 (2)
Cd1ⁱⁱⁱ—N1—C5—C4	−175.67 (19)	Cd1—O1—C18—O2	1.1 (3)
C1—N1—C5—C6	177.0 (2)	Cd1—O1—C18—C15	179.1 (2)
Cd1ⁱⁱⁱ—N1—C5—C6	1.2 (3)	Cd1ⁱⁱ—O2—C18—O1	110.3 (2)
C3—C4—C5—N1	1.9 (4)	Cd1—O2—C18—O1	−1.1 (3)
C11—C4—C5—N1	178.0 (2)	Cd1ⁱⁱ—O2—C18—C15	−67.8 (3)
C3—C4—C5—C6	−175.4 (2)	Cd1—O2—C18—C15	−179.1 (2)
C11—C4—C5—C6	0.8 (3)	C16—C15—C18—O1	166.5 (2)
C10—N2—C6—C7	−1.0 (4)	C14—C15—C18—O1	−16.5 (4)
Cd1ⁱⁱⁱ—N2—C6—C7	175.7 (2)	C16—C15—C18—O2	−15.4 (4)
C10—N2—C6—C5	−178.0 (2)	C14—C15—C18—O2	161.5 (2)

Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z−1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3O···O1^iv	0.82	1.85	2.658 (3)	169

Symmetry code: (iv) −x+2, −y+1, −z+1.

Experimental details

Crystal data
Chemical formula	[Cd(C₁₈H₁₀NO₂)(NCS)(CH₄O)]
M_r	502.81
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	291
a, b, c (Å)	8.3118 (7), 8.8422 (7), 26.829 (2)
β (°)	98.193 (1)
V (Å³)	1951.7 (3)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.26
Crystal size (mm)	0.28 × 0.18 × 0.11

Data collection
Diffractometer	Bruker SMART CCD area detector
Absorption correction	Multi-scan (SADABS; Sheldrick, 2004)
T_min, T_max	0.718, 0.871
No. of measured, independent and observed [I > 2σ(I)] reflections	17426, 4767, 4054
R_int	0.023
(sin θ/λ)_max (Å⁻¹)	0.664

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.029, 0.073, 1.01
No. of reflections	4767
No. of parameters	263
H-atom treatment	H-atom parameters not refined
Δρ_max, Δρ_min (e Å⁻³)	0.73, −0.80

Computer programs: SMART (Bruker 2001), SAINT (Bruker 2001), SAINT, SHELXTL (Sheldrick, 2001), SHELXTL.

Selected geometric parameters (Å, º) top

Cd1—N4	2.219 (3)	Cd1—O2ⁱⁱ	2.4466 (19)
Cd1—O3	2.314 (2)	Cd1—O2	2.5027 (17)
Cd1—N1ⁱ	2.394 (2)	Cd1—N2ⁱ	2.6161 (19)
Cd1—O1	2.4351 (19)

N4—Cd1—O3	106.34 (9)	O3—Cd1—O2	98.71 (6)
N4—Cd1—N1ⁱ	147.31 (8)	N1ⁱ—Cd1—O2	78.99 (6)
O3—Cd1—N1ⁱ	84.96 (7)	O1—Cd1—O2	52.57 (6)
N4—Cd1—O1	87.08 (8)	O2ⁱⁱ—Cd1—O2	72.34 (7)
O3—Cd1—O1	79.96 (7)	N4—Cd1—N2ⁱ	80.35 (8)
N1ⁱ—Cd1—O1	125.45 (7)	O3—Cd1—N2ⁱ	77.79 (7)
N4—Cd1—O2ⁱⁱ	87.65 (9)	N1ⁱ—Cd1—N2ⁱ	72.08 (6)
O3—Cd1—O2ⁱⁱ	165.99 (7)	O1—Cd1—N2ⁱ	150.11 (7)
N1ⁱ—Cd1—O2ⁱⁱ	82.77 (7)	O2ⁱⁱ—Cd1—N2ⁱ	104.65 (6)
O1—Cd1—O2ⁱⁱ	101.78 (6)	O2—Cd1—N2ⁱ	151.04 (7)
N4—Cd1—O2	127.41 (7)

Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) −x+1, −y+1, −z+1.