Di-μ₂-acetato-bis­[μ₂-N,N′-bis­(salicyl­idene)butane-1,4-diaminato]trimanganese(II)

The title trinuclear compound, [Mn₃(C₁₈H₁₈N₂O₂)₂(C₂H₃O₂)₂], with a linear array of metal atoms, is isostructural with the cobalt(II) complex reported recently by You, Zhu & Liu [(2004). Acta Cryst. E60, m1900–m1902]. The central Mn^II ion, which is located on an inversion center, has a distorted octa­hedral geometry. The terminal Mn^II ion has an irregular square-pyramidal geometry. The Mn...Mn separation is 3.128 (2) Å.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.041
• wR factor = 0.088
• Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17

   0 ALERT level A = In general: serious problem
   0 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
   1 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: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Di-µ₂-acetato-bis[µ₂-N,N'-bis(salicylidene)butane-1,4- diaminato]trimanganese(II)

Crystal data

[Mn3(C18H18N2O2)2(C2H3O2)2]	F(000) = 898
Mr = 871.60	Dx = 1.487 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1726 reflections
a = 9.190 (5) Å	θ = 2.5–21.1°
b = 16.756 (9) Å	µ = 1.02 mm^−1
c = 12.690 (7) Å	T = 298 K
β = 95.126 (10)°	Block, brown
V = 1946.3 (19) Å^3	0.25 × 0.18 × 0.11 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	3432 independent reflections
Radiation source: fine-focus sealed tube	2059 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→10
Tmin = 0.785, Tmax = 0.897	k = −17→19
10096 measured reflections	l = −9→15

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.088	H-atom parameters constrained
S = 0.84	w = 1/[σ^2(Fo^2) + (0.0369P)^2] where P = (Fo^2 + 2Fc^2)/3
3432 reflections	(Δ/σ)max < 0.001
250 parameters	Δρmax = 0.31 e Å^−3
0 restraints	Δρmin = −0.29 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
Mn1	0.70571 (6)	0.13784 (3)	0.58833 (4)	0.04214 (18)
Mn2	0.5000	0.0000	0.5000	0.0385 (2)
O1	0.7027 (2)	0.05511 (12)	0.46364 (18)	0.0423 (6)
O2	0.5924 (2)	0.04611 (12)	0.65533 (19)	0.0433 (6)
O3	0.5555 (3)	0.21430 (14)	0.5078 (2)	0.0563 (7)
O4	0.3948 (2)	0.11671 (13)	0.47353 (19)	0.0494 (7)
N1	0.9329 (3)	0.15677 (16)	0.5644 (2)	0.0435 (8)
N2	0.7267 (3)	0.18880 (17)	0.7467 (3)	0.0486 (8)
C1	1.0012 (4)	0.1214 (2)	0.4950 (3)	0.0429 (9)
H1	1.1013	0.1306	0.4990	0.052*
C2	0.9449 (4)	0.06907 (19)	0.4110 (3)	0.0358 (8)
C3	0.8007 (4)	0.03711 (19)	0.3989 (3)	0.0368 (9)
C4	0.7675 (4)	−0.0149 (2)	0.3147 (3)	0.0462 (10)
H4	0.6757	−0.0386	0.3073	0.055*
C5	0.8644 (4)	−0.0324 (2)	0.2427 (3)	0.0541 (11)
H5	0.8363	−0.0658	0.1860	0.065*
C6	1.0042 (4)	−0.0009 (2)	0.2531 (3)	0.0556 (11)
H6	1.0705	−0.0123	0.2039	0.067*
C7	1.0416 (4)	0.0472 (2)	0.3373 (3)	0.0489 (10)
H7	1.1366	0.0667	0.3464	0.059*
C8	1.0215 (4)	0.2054 (2)	0.6427 (3)	0.0589 (12)
H8A	1.1232	0.2020	0.6283	0.071*
H8B	1.0134	0.1834	0.7126	0.071*
C9	0.9771 (4)	0.2920 (2)	0.6428 (3)	0.0689 (13)
H9A	0.9926	0.3144	0.5742	0.083*
H9B	1.0422	0.3197	0.6949	0.083*
C10	0.8208 (4)	0.3103 (2)	0.6655 (3)	0.0570 (12)
H10A	0.8110	0.3678	0.6712	0.068*
H10B	0.7564	0.2933	0.6050	0.068*
C11	0.7683 (5)	0.2735 (2)	0.7621 (3)	0.0674 (13)
H11A	0.8447	0.2774	0.8197	0.081*
H11B	0.6845	0.3033	0.7821	0.081*
C12	0.7109 (4)	0.1488 (2)	0.8299 (3)	0.0514 (10)
H12	0.7294	0.1761	0.8934	0.062*
C13	0.6678 (4)	0.0660 (2)	0.8387 (3)	0.0445 (9)
C14	0.6109 (3)	0.0187 (2)	0.7524 (3)	0.0390 (9)
C15	0.5726 (4)	−0.0599 (2)	0.7747 (3)	0.0525 (11)
H15	0.5321	−0.0919	0.7198	0.063*
C16	0.5924 (5)	−0.0914 (2)	0.8738 (4)	0.0681 (13)
H16	0.5664	−0.1441	0.8854	0.082*
C17	0.6508 (6)	−0.0455 (3)	0.9567 (4)	0.0880 (16)
H17	0.6664	−0.0673	1.0242	0.106*
C18	0.6857 (5)	0.0319 (3)	0.9393 (3)	0.0710 (13)
H18	0.7226	0.0631	0.9962	0.085*
C19	0.4357 (4)	0.1870 (2)	0.4665 (3)	0.0481 (10)
C20	0.3380 (4)	0.2448 (2)	0.4023 (3)	0.0772 (15)
H20A	0.3969	0.2828	0.3688	0.116*
H20B	0.2768	0.2723	0.4479	0.116*
H20C	0.2780	0.2161	0.3492	0.116*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0440 (4)	0.0375 (3)	0.0443 (4)	−0.0087 (3)	0.0007 (3)	−0.0046 (3)
Mn2	0.0365 (4)	0.0353 (4)	0.0428 (5)	−0.0072 (3)	−0.0014 (4)	−0.0032 (4)
O1	0.0363 (14)	0.0446 (14)	0.0465 (16)	−0.0093 (11)	0.0072 (13)	−0.0105 (12)
O2	0.0498 (16)	0.0430 (14)	0.0365 (16)	−0.0117 (11)	−0.0005 (12)	−0.0004 (12)
O3	0.0504 (16)	0.0464 (15)	0.069 (2)	−0.0043 (13)	−0.0113 (15)	−0.0015 (14)
O4	0.0438 (15)	0.0389 (15)	0.0644 (18)	−0.0028 (11)	−0.0006 (13)	−0.0013 (13)
N1	0.0360 (18)	0.0410 (18)	0.052 (2)	−0.0041 (14)	−0.0024 (16)	−0.0040 (16)
N2	0.058 (2)	0.0385 (18)	0.049 (2)	−0.0062 (15)	0.0020 (17)	−0.0080 (16)
C1	0.033 (2)	0.037 (2)	0.058 (3)	−0.0031 (17)	−0.003 (2)	0.008 (2)
C2	0.033 (2)	0.0339 (19)	0.041 (2)	0.0036 (15)	0.0027 (18)	0.0059 (17)
C3	0.037 (2)	0.0338 (19)	0.039 (2)	0.0045 (17)	0.0002 (19)	0.0066 (17)
C4	0.042 (2)	0.050 (2)	0.045 (3)	0.0033 (18)	−0.002 (2)	−0.007 (2)
C5	0.060 (3)	0.055 (3)	0.046 (3)	0.018 (2)	−0.002 (2)	−0.011 (2)
C6	0.047 (3)	0.067 (3)	0.054 (3)	0.018 (2)	0.012 (2)	0.001 (2)
C7	0.033 (2)	0.051 (2)	0.063 (3)	0.0062 (18)	0.007 (2)	0.018 (2)
C8	0.044 (2)	0.058 (3)	0.072 (3)	−0.0044 (19)	−0.012 (2)	−0.016 (2)
C9	0.069 (3)	0.044 (2)	0.091 (4)	−0.015 (2)	−0.008 (3)	−0.013 (2)
C10	0.071 (3)	0.033 (2)	0.064 (3)	−0.006 (2)	−0.011 (2)	−0.009 (2)
C11	0.087 (3)	0.045 (3)	0.069 (3)	−0.010 (2)	−0.004 (3)	−0.019 (2)
C12	0.054 (3)	0.055 (3)	0.045 (3)	−0.003 (2)	0.002 (2)	−0.019 (2)
C13	0.046 (2)	0.045 (2)	0.043 (3)	−0.0043 (18)	0.0051 (19)	−0.001 (2)
C14	0.028 (2)	0.046 (2)	0.043 (3)	−0.0017 (16)	0.0039 (18)	−0.0002 (19)
C15	0.061 (3)	0.051 (2)	0.045 (3)	−0.007 (2)	0.000 (2)	−0.001 (2)
C16	0.088 (3)	0.059 (3)	0.057 (3)	−0.013 (2)	0.001 (3)	0.014 (3)
C17	0.132 (5)	0.083 (4)	0.046 (3)	−0.016 (3)	−0.009 (3)	0.014 (3)
C18	0.097 (4)	0.075 (3)	0.040 (3)	−0.015 (3)	−0.001 (3)	−0.006 (2)
C19	0.048 (3)	0.045 (2)	0.052 (3)	0.0067 (19)	0.001 (2)	−0.003 (2)
C20	0.074 (3)	0.051 (3)	0.100 (4)	0.003 (2)	−0.027 (3)	0.013 (2)

Geometric parameters (Å, º)

Mn1—O2	2.080 (2)	C6—H6	0.9300
Mn1—O3	2.083 (2)	C7—H7	0.9300
Mn1—O1	2.102 (2)	C8—C9	1.507 (5)
Mn1—N1	2.160 (3)	C8—H8A	0.9700
Mn1—N2	2.176 (3)	C8—H8B	0.9700
Mn2—O1	2.165 (2)	C9—C10	1.521 (5)
Mn2—O1^i	2.165 (2)	C9—H9A	0.9700
Mn2—O4^i	2.194 (2)	C9—H9B	0.9700
Mn2—O4	2.194 (2)	C10—C11	1.490 (5)
Mn2—O2	2.215 (2)	C10—H10A	0.9700
Mn2—O2^i	2.215 (2)	C10—H10B	0.9700
O1—C3	1.308 (4)	C11—H11A	0.9700
O2—C14	1.311 (4)	C11—H11B	0.9700
O3—C19	1.262 (4)	C12—C13	1.450 (5)
O4—C19	1.242 (4)	C12—H12	0.9300
N1—C1	1.272 (4)	C13—C18	1.395 (5)
N1—C8	1.474 (4)	C13—C14	1.413 (5)
N2—C12	1.270 (4)	C14—C15	1.399 (5)
N2—C11	1.479 (4)	C15—C16	1.361 (5)
C1—C2	1.440 (5)	C15—H15	0.9300
C1—H1	0.9300	C16—C17	1.372 (5)
C2—C7	1.394 (5)	C16—H16	0.9300
C2—C3	1.425 (4)	C17—C18	1.359 (5)
C3—C4	1.391 (4)	C17—H17	0.9300
C4—C5	1.364 (5)	C18—H18	0.9300
C4—H4	0.9300	C19—C20	1.509 (5)
C5—C6	1.385 (5)	C20—H20A	0.9600
C5—H5	0.9300	C20—H20B	0.9600
C6—C7	1.359 (5)	C20—H20C	0.9600
O2—Mn1—O3	108.73 (10)	C6—C7—C2	123.5 (4)
O2—Mn1—O1	81.20 (10)	C6—C7—H7	118.2
O3—Mn1—O1	94.15 (10)	C2—C7—H7	118.2
O2—Mn1—N1	133.74 (10)	N1—C8—C9	113.6 (3)
O3—Mn1—N1	116.55 (11)	N1—C8—H8A	108.9
O1—Mn1—N1	86.49 (10)	C9—C8—H8A	108.9
O2—Mn1—N2	85.34 (11)	N1—C8—H8B	108.9
O3—Mn1—N2	102.24 (11)	C9—C8—H8B	108.9
O1—Mn1—N2	161.46 (10)	H8A—C8—H8B	107.7
N1—Mn1—N2	93.76 (12)	C8—C9—C10	117.1 (3)
O1—Mn2—O1^i	180.0	C8—C9—H9A	108.0
O1—Mn2—O4^i	92.14 (9)	C10—C9—H9A	108.0
O1^i—Mn2—O4^i	87.86 (9)	C8—C9—H9B	108.0
O1—Mn2—O4	87.86 (9)	C10—C9—H9B	108.0
O1^i—Mn2—O4	92.14 (9)	H9A—C9—H9B	107.3
O4^i—Mn2—O4	180.0	C11—C10—C9	116.9 (3)
O1—Mn2—O2	76.83 (9)	C11—C10—H10A	108.1
O1^i—Mn2—O2	103.17 (9)	C9—C10—H10A	108.1
O4^i—Mn2—O2	92.64 (9)	C11—C10—H10B	108.1
O4—Mn2—O2	87.36 (9)	C9—C10—H10B	108.1
O1—Mn2—O2^i	103.17 (9)	H10A—C10—H10B	107.3
O1^i—Mn2—O2^i	76.83 (9)	N2—C11—C10	112.8 (3)
O4^i—Mn2—O2^i	87.36 (9)	N2—C11—H11A	109.0
O4—Mn2—O2^i	92.64 (9)	C10—C11—H11A	109.0
O2—Mn2—O2^i	180.0	N2—C11—H11B	109.0
C3—O1—Mn1	131.4 (2)	C10—C11—H11B	109.0
C3—O1—Mn2	133.6 (2)	H11A—C11—H11B	107.8
Mn1—O1—Mn2	94.28 (10)	N2—C12—C13	128.4 (3)
C14—O2—Mn1	128.0 (2)	N2—C12—H12	115.8
C14—O2—Mn2	136.1 (2)	C13—C12—H12	115.8
Mn1—O2—Mn2	93.45 (10)	C18—C13—C14	119.0 (3)
C19—O3—Mn1	119.7 (2)	C18—C13—C12	116.8 (4)
C19—O4—Mn2	136.4 (2)	C14—C13—C12	124.2 (4)
C1—N1—C8	116.6 (3)	O2—C14—C15	120.4 (3)
C1—N1—Mn1	124.9 (2)	O2—C14—C13	122.7 (3)
C8—N1—Mn1	118.0 (2)	C15—C14—C13	116.9 (3)
C12—N2—C11	116.4 (3)	C16—C15—C14	122.4 (4)
C12—N2—Mn1	123.6 (2)	C16—C15—H15	118.8
C11—N2—Mn1	120.0 (3)	C14—C15—H15	118.8
N1—C1—C2	129.0 (3)	C15—C16—C17	120.2 (4)
N1—C1—H1	115.5	C15—C16—H16	119.9
C2—C1—H1	115.5	C17—C16—H16	119.9
C7—C2—C3	118.1 (3)	C18—C17—C16	119.4 (4)
C7—C2—C1	116.6 (3)	C18—C17—H17	120.3
C3—C2—C1	125.3 (3)	C16—C17—H17	120.3
O1—C3—C4	120.7 (3)	C17—C18—C13	121.9 (4)
O1—C3—C2	122.2 (3)	C17—C18—H18	119.0
C4—C3—C2	117.1 (3)	C13—C18—H18	119.0
C5—C4—C3	122.5 (4)	O4—C19—O3	124.9 (3)
C5—C4—H4	118.7	O4—C19—C20	118.6 (3)
C3—C4—H4	118.7	O3—C19—C20	116.5 (3)
C4—C5—C6	120.7 (4)	C19—C20—H20A	109.5
C4—C5—H5	119.7	C19—C20—H20B	109.5
C6—C5—H5	119.7	H20A—C20—H20B	109.5
C7—C6—C5	117.9 (4)	C19—C20—H20C	109.5
C7—C6—H6	121.1	H20A—C20—H20C	109.5
C5—C6—H6	121.1	H20B—C20—H20C	109.5

Symmetry code: (i) −x+1, −y, −z+1.