Aquachloro[N,N′-ethylenebis(salicylideneiminato)]manganese(III)

The title compound, aqua­chloro{2,2′-[1,2-ethanediyl­bis­(nitrilo­methyl­idyne)]­diphenolato-κ⁴O,N,N′,O′}manganese(III),[MnCl(C₁₆H₁₄N₂O₂)(H₂O)], is a neutral manganese(III) complex with a pseudo-octahedral metal centre. The equatorial plane comprises the four donor atoms of the tetradentate Schiff base ligand [Mn—O 1.886 (4) and 1.893 (4) Å, and Mn—N 1.978 (5) and 1.982 (5) Å], with a water mol­ecule [Mn—O 2.383 (4) Å] and a Cl⁻ ligand [Mn—Cl 2.4680 (16) Å] completing the coordination sphere. The distorted geometry is highlighted by the marked displacement of the Mn^III ion out of the least-squares plane of the four Schiff base donor atoms by 0.165 (2) Å. These monomeric Mn^III centres are then linked into a polymeric array via hydrogen bonds between the coordinated water mol­ecule and the phenolic O-atom donors of an adjacent Mn^III centre [O—H...O 2.789 (5) and 2.881 (5) Å].

Computing details

Data collection: CAD-4-PC Software (Enraf Nonius, 1994); cell refinement: CAD-4-PC Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLUTON in PLATON (Spek, 1998); software used to prepare material for publication: WinGX (Farrugia, 1999).

Aquachloro{2,2'-[1,2-ethanediylbis(nitrilomethylidyne)]diphenolato- κ⁴O,N,N',O'}manganese(III)

Crystal data

[MnCl(C16H14N2O2)(H2O)]	F(000) = 384
Mr = 374.7	Dx = 1.6 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P2yb	Cell parameters from 25 reflections
a = 10.418 (4) Å	θ = 8.1–13.9°
b = 6.627 (3) Å	µ = 1.04 mm^−1
c = 11.733 (5) Å	T = 160 K
β = 106.29 (2)°	Prism, brown
V = 777.5 (6) Å^3	0.3 × 0.2 × 0.1 mm
Z = 2

Data collection

Enraf Nonius CAD-4 diffractometer	Rint = 0.030
non–profiled ω/2θ scans	θmax = 25.0°, θmin = 1.8°
Absorption correction: ψ scan (North et al., 1968)	h = −12→11
Tmin = 0.675, Tmax = 0.902	k = 0→7
1562 measured reflections	l = 0→13
1488 independent reflections	2 standard reflections every 60 min
1324 reflections with I > 2σ(I)	intensity decay: none

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.072P)^2 + 0.0385P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.037	(Δ/σ)max < 0.001
wR(F^2) = 0.099	Δρmax = 0.44 e Å^−3
S = 1.04	Δρmin = −0.60 e Å^−3
1488 reflections	Absolute structure: Flack (1983)
184 parameters	Absolute structure parameter: 0.01 (4)
1 restraint

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.

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

	x	y	z	Uiso*/Ueq
Mn1	0.33140 (7)	0.87645 (12)	0.11213 (6)	0.0154 (2)
Cl1	0.19336 (12)	0.9867 (2)	0.24060 (11)	0.0227 (3)
O1	0.4891 (3)	1.0167 (6)	0.1925 (3)	0.0186 (8)
O2	0.2789 (3)	1.0717 (6)	−0.0090 (3)	0.0188 (8)
O3	0.4607 (3)	0.7364 (7)	−0.0068 (3)	0.0264 (10)
H16	0.539	0.7141	0.0265	0.06*
H17	0.4551	0.6665	−0.0654	0.06*
N1	0.3900 (4)	0.6378 (7)	0.2148 (4)	0.0164 (9)
N2	0.1926 (4)	0.6858 (8)	0.0235 (4)	0.0196 (10)
C1	0.5605 (3)	0.9895 (6)	0.3075 (2)	0.0170 (11)
C2	0.6450 (3)	1.1458 (5)	0.3610 (3)	0.0255 (13)
H2	0.648	1.2666	0.3182	0.031*
C3	0.7251 (3)	1.1253 (5)	0.4771 (3)	0.0301 (15)
H3	0.7829	1.2321	0.5136	0.036*
C4	0.7207 (3)	0.9486 (6)	0.5396 (2)	0.0305 (15)
H4	0.7754	0.9346	0.619	0.037*
C5	0.6362 (4)	0.7923 (5)	0.4861 (3)	0.0261 (13)
H5	0.6331	0.6715	0.5289	0.031*
C6	0.5561 (3)	0.8127 (5)	0.3700 (3)	0.0221 (13)
C7	0.4779 (5)	0.6391 (9)	0.3174 (4)	0.0192 (12)
H7	0.4922	0.5168	0.3614	0.023*
C8	0.3216 (6)	0.4511 (9)	0.1660 (5)	0.0238 (13)
H8A	0.3197	0.3563	0.2307	0.029*
H8B	0.3679	0.3852	0.1129	0.029*
C9	0.1800 (5)	0.5112 (9)	0.0968 (5)	0.0238 (12)
H9A	0.1348	0.3982	0.046	0.029*
H9B	0.127	0.5474	0.1519	0.029*
C10	0.1247 (5)	0.6997 (9)	−0.0861 (5)	0.0224 (13)
H10	0.0641	0.5937	−0.1189	0.027*
C11	0.1348 (3)	0.8677 (5)	−0.1631 (3)	0.0217 (11)
C12	0.0649 (3)	0.8474 (5)	−0.2822 (3)	0.0270 (14)
H12	0.0157	0.7277	−0.3095	0.032*
C13	0.0672 (4)	1.0021 (7)	−0.3616 (2)	0.0360 (16)
H13	0.0195	0.9882	−0.4431	0.043*
C14	0.1393 (4)	1.1772 (6)	−0.3218 (3)	0.0328 (16)
H14	0.1408	1.283	−0.3761	0.039*
C15	0.2091 (4)	1.1976 (5)	−0.2026 (3)	0.0274 (14)
H15	0.2584	1.3173	−0.1754	0.033*
C16	0.2069 (3)	1.0428 (6)	−0.1233 (2)	0.0193 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0228 (4)	0.0134 (4)	0.0126 (4)	−0.0010 (4)	0.0090 (3)	0.0003 (4)
Cl1	0.0283 (7)	0.0235 (8)	0.0213 (7)	0.0040 (6)	0.0150 (5)	−0.0020 (6)
N1	0.027 (2)	0.016 (2)	0.011 (2)	−0.0003 (19)	0.0146 (18)	−0.0013 (19)
N2	0.024 (2)	0.020 (3)	0.019 (2)	0.000 (2)	0.0139 (19)	−0.002 (2)
O1	0.0226 (17)	0.019 (2)	0.0148 (17)	−0.0018 (16)	0.0063 (14)	0.0000 (16)
O2	0.0247 (18)	0.020 (2)	0.0116 (17)	−0.0044 (16)	0.0054 (14)	−0.0013 (17)
O3	0.028 (2)	0.036 (3)	0.0181 (19)	0.0046 (19)	0.0126 (17)	−0.0084 (19)
C1	0.023 (2)	0.022 (3)	0.011 (2)	0.000 (3)	0.012 (2)	0.001 (3)
C2	0.028 (3)	0.033 (4)	0.016 (3)	0.004 (3)	0.008 (2)	−0.003 (3)
C3	0.026 (3)	0.038 (4)	0.026 (3)	−0.001 (3)	0.008 (2)	−0.011 (3)
C4	0.029 (3)	0.051 (5)	0.016 (3)	0.001 (3)	0.014 (2)	−0.001 (3)
C5	0.027 (3)	0.044 (4)	0.012 (3)	0.008 (3)	0.013 (2)	0.010 (3)
C6	0.021 (2)	0.035 (4)	0.015 (3)	0.009 (2)	0.013 (2)	−0.003 (2)
C7	0.026 (3)	0.018 (3)	0.021 (3)	0.005 (2)	0.020 (2)	0.004 (2)
C8	0.041 (3)	0.015 (3)	0.021 (3)	−0.002 (2)	0.017 (2)	−0.002 (2)
C9	0.033 (3)	0.016 (3)	0.026 (3)	−0.005 (3)	0.015 (2)	−0.004 (3)
C10	0.019 (3)	0.022 (3)	0.029 (3)	−0.005 (2)	0.011 (2)	−0.007 (3)
C11	0.016 (2)	0.036 (3)	0.016 (2)	−0.001 (3)	0.0087 (18)	−0.004 (3)
C12	0.026 (3)	0.036 (4)	0.020 (3)	−0.003 (3)	0.009 (2)	−0.006 (3)
C13	0.030 (3)	0.061 (5)	0.017 (3)	−0.002 (3)	0.006 (2)	−0.001 (3)
C14	0.028 (3)	0.053 (5)	0.019 (3)	0.003 (3)	0.010 (2)	0.011 (3)
C15	0.023 (3)	0.035 (4)	0.025 (3)	−0.001 (3)	0.008 (2)	0.004 (3)
C16	0.015 (2)	0.032 (3)	0.012 (2)	0.006 (2)	0.006 (2)	0.004 (2)

Geometric parameters (Å, º)

Mn1—Cl1	2.4680 (16)	C5—C6	1.39
Mn1—O1	1.893 (4)	C5—H5	0.95
Mn1—O2	1.886 (4)	C6—C7	1.445 (6)
Mn1—O3	2.383 (4)	C7—H7	0.95
Mn1—N1	1.978 (5)	C8—C9	1.524 (8)
Mn1—N2	1.982 (5)	C8—H8A	0.99
N1—C7	1.292 (6)	C8—H8B	0.99
N1—C8	1.462 (7)	C9—H9A	0.99
N2—C10	1.285 (7)	C9—H9B	0.99
N2—C9	1.469 (7)	C10—C11	1.456 (7)
O1—C1	1.358 (4)	C10—H10	0.95
O2—C16	1.354 (4)	C11—C12	1.39
O3—H16	0.814	C11—C16	1.39
O3—H17	0.817	C12—C13	1.39
C1—C2	1.39	C12—H12	0.95
C1—C6	1.39	C13—C14	1.39
C2—C3	1.39	C13—H13	0.95
C2—H2	0.95	C14—C15	1.39
C3—C4	1.39	C14—H14	0.95
C3—H3	0.95	C15—C16	1.39
C4—C5	1.39	C15—H15	0.95
C4—H4	0.95
O1—Mn1—O2	93.78 (16)	C5—C6—C1	120
O1—Mn1—O3	85.92 (15)	C5—C6—C7	116.9 (3)
O2—Mn1—O3	85.29 (16)	C1—C6—C7	122.9 (3)
O1—Mn1—N1	90.74 (17)	N1—C7—C6	124.8 (5)
O1—Mn1—N2	168.06 (18)	N1—C7—H7	117.6
O2—Mn1—N1	169.17 (17)	C6—C7—H7	117.6
O2—Mn1—N2	91.58 (17)	N1—C8—C9	106.3 (5)
O3—Mn1—N1	85.22 (16)	N1—C8—H8A	110.5
O3—Mn1—N2	83.89 (16)	C9—C8—H8A	110.5
N1—Mn1—N2	82.2 (2)	N1—C8—H8B	110.5
O1—Mn1—Cl1	97.08 (12)	C9—C8—H8B	110.5
O2—Mn1—Cl1	99.30 (12)	H8A—C8—H8B	108.7
O3—Mn1—Cl1	174.31 (12)	N2—C9—C8	106.6 (4)
N1—Mn1—Cl1	89.89 (12)	N2—C9—H9A	110.4
N2—Mn1—Cl1	92.57 (13)	C8—C9—H9A	110.4
C7—N1—C8	120.7 (5)	N2—C9—H9B	110.4
C7—N1—Mn1	125.4 (4)	C8—C9—H9B	110.4
C8—N1—Mn1	113.9 (3)	H9A—C9—H9B	108.6
C10—N2—C9	121.8 (5)	N2—C10—C11	124.1 (5)
C10—N2—Mn1	126.5 (4)	N2—C10—H10	118
C9—N2—Mn1	111.5 (3)	C11—C10—H10	118
C1—O1—Mn1	125.9 (3)	C12—C11—C16	120
C16—O2—Mn1	127.7 (3)	C12—C11—C10	116.2 (3)
H16—O3—H17	97.3	C16—C11—C10	123.8 (3)
O1—C1—C2	116.8 (3)	C13—C12—C11	120
O1—C1—C6	123.1 (3)	C13—C12—H12	120
C2—C1—C6	120	C11—C12—H12	120
C3—C2—C1	120	C14—C13—C12	120
C3—C2—H2	120	C14—C13—H13	120
C1—C2—H2	120	C12—C13—H13	120
C4—C3—C2	120	C15—C14—C13	120
C4—C3—H3	120	C15—C14—H14	120
C2—C3—H3	120	C13—C14—H14	120
C3—C4—C5	120	C16—C15—C14	120
C3—C4—H4	120	C16—C15—H15	120
C5—C4—H4	120	C14—C15—H15	120
C6—C5—C4	120	O2—C16—C15	116.8 (3)
C6—C5—H5	120	O2—C16—C11	123.2 (3)
C4—C5—H5	120	C15—C16—C11	120

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H17···O1^i	0.82	2.01	2.789 (5)	160
O3—H16···O2^i	0.81	2.18	2.881 (5)	145

Symmetry code: (i) −x+1, y−1/2, −z.