Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807026384/hy2065sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807026384/hy2065Isup2.hkl |
CCDC reference: 654745
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.015 Å
- R factor = 0.057
- wR factor = 0.115
- Data-to-parameter ratio = 17.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 15
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Mo1 (5) 5.01 PLAT794_ALERT_5_G Check Predicted Bond Valency for Mo2 (5) 5.01
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
For related structures, see: Bunzey et al. (1977); Drew & Kay (1971); Dulebohn et al. (1991); Howlader et al. (1984); Li et al. (2005); Llusar et al. (2005); Müller et al. (1982); Spivack & Dori (1970).
The compound (I) was synthesized by bubbling H2S gas into a 20 ml aqueous solution of Na2MoO4.2H2O (4.84 g, 20 mmol). The solids of Na2S2O4 (0.469 g, 2.7 mmol) and 2-aminoethanethiol (2 g, 26 mmol) were added to the red solution with stirring for about 4 h at 358 K. After cooling to room temperature, the solution was filtered and the residue was dissolved in 10 ml DMF. Orange prism crystals of (I) were obtained by slow evaporation of the orange solution for several weeks.
H atoms were positioned geometrically and refined as riding atoms, with C—H = 0.97 and N—H = 0.90 Å and Uiso(H) = 1.2Ueq(C, N).
Molybdenum chalcogenides have been extensively studied due to their applications in modelling of molybdoenzymes in biological systems. During the course of exploring polynuclear molybdenum clusters, dinuclear molybdenum complexes are always considered as excellent starting materials. Many compounds containing a [Mo2O2(µ-S)2] structural unit have been isolated and structurally characterized (Bunzey et al., 1977; Drew & Kay, 1971; Dulebohn et al., 1991; Howlader et al., 1984; Li et al., 2005; Llusar et al., 2005; Müller et al., 1982; Spivack & Dori,1970). Herein, we report the crystal structure of a new dinuclear molybdenum complex, (I).
In the structure of (I) (Fig. 1), the two Mo atoms are not crystallographically equivalent, which are linked by two µ-S atoms. Each Mo atom is chelated by one 2-aminoethanethiolate (aet) ligand in the equatorial plane. The two aet ligands are in a trans form. Each Mo atom is also bonded to one terminal O atom in the axial position, resulting in a five-coordinated square-pyramidal coordination geometry. In virtue of weak intermolecular N—H···O and N—H···S hydrogen bonds, a three-dimensional hydrogen-bonding network is constructed (Fig. 2).
For related structures, see: Bunzey et al. (1977); Drew & Kay (1971); Dulebohn et al. (1991); Howlader et al. (1984); Li et al. (2005); Llusar et al. (2005); Müller et al. (1982); Spivack & Dori (1970).
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Siemens, 1996); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Mo2O2S2(C2H6NS)2] | F(000) = 856 |
Mr = 440.28 | Dx = 2.281 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 245 reflections |
a = 10.2359 (9) Å | θ = 2.1–25.1° |
b = 12.5935 (11) Å | µ = 2.59 mm−1 |
c = 10.2596 (9) Å | T = 293 K |
β = 104.166 (2)° | Prism, orange |
V = 1282.30 (19) Å3 | 0.30 × 0.22 × 0.18 mm |
Z = 4 |
Siemens SMART CCD area-detector diffractometer | 2268 independent reflections |
Radiation source: fine-focus sealed tube | 1753 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.073 |
φ and ω scans | θmax = 25.1°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→12 |
Tmin = 0.492, Tmax = 0.633 | k = −14→15 |
6415 measured reflections | l = −11→12 |
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)] = 0.057 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.115 | H-atom parameters constrained |
S = 1.18 | w = 1/[σ2(Fo2) + (0.0177P)2 + 11.6194P] where P = (Fo2 + 2Fc2)/3 |
2268 reflections | (Δ/σ)max < 0.001 |
127 parameters | Δρmax = 0.75 e Å−3 |
0 restraints | Δρmin = −0.77 e Å−3 |
[Mo2O2S2(C2H6NS)2] | V = 1282.30 (19) Å3 |
Mr = 440.28 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 10.2359 (9) Å | µ = 2.59 mm−1 |
b = 12.5935 (11) Å | T = 293 K |
c = 10.2596 (9) Å | 0.30 × 0.22 × 0.18 mm |
β = 104.166 (2)° |
Siemens SMART CCD area-detector diffractometer | 2268 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 1753 reflections with I > 2σ(I) |
Tmin = 0.492, Tmax = 0.633 | Rint = 0.073 |
6415 measured reflections |
R[F2 > 2σ(F2)] = 0.057 | 0 restraints |
wR(F2) = 0.115 | H-atom parameters constrained |
S = 1.18 | w = 1/[σ2(Fo2) + (0.0177P)2 + 11.6194P] where P = (Fo2 + 2Fc2)/3 |
2268 reflections | Δρmax = 0.75 e Å−3 |
127 parameters | Δρmin = −0.77 e Å−3 |
x | y | z | Uiso*/Ueq | ||
Mo1 | 0.24088 (8) | 0.28563 (7) | 0.23707 (8) | 0.0308 (2) | |
Mo2 | 0.26812 (8) | 0.50741 (7) | 0.21672 (8) | 0.0314 (2) | |
S1 | 0.0614 (2) | 0.1740 (2) | 0.1200 (3) | 0.0390 (6) | |
S2 | 0.0689 (2) | 0.4136 (2) | 0.1873 (3) | 0.0398 (6) | |
S3 | 0.3706 (3) | 0.5979 (2) | 0.0634 (3) | 0.0428 (6) | |
S4 | 0.4155 (2) | 0.3758 (2) | 0.1811 (3) | 0.0446 (7) | |
O1 | 0.2747 (8) | 0.2657 (6) | 0.4035 (7) | 0.057 (2) | |
O2 | 0.3266 (8) | 0.5483 (6) | 0.3766 (7) | 0.0517 (19) | |
N1 | 0.3497 (7) | 0.1462 (6) | 0.1863 (8) | 0.0345 (18) | |
H1C | 0.3588 | 0.1535 | 0.1017 | 0.041* | |
H1D | 0.4329 | 0.1445 | 0.2416 | 0.041* | |
N2 | 0.1333 (8) | 0.6454 (6) | 0.1567 (8) | 0.041 (2) | |
H2C | 0.0776 | 0.6332 | 0.0755 | 0.050* | |
H2D | 0.0826 | 0.6544 | 0.2162 | 0.050* | |
C1 | 0.1444 (9) | 0.0480 (8) | 0.1021 (10) | 0.038 (2) | |
H1A | 0.0911 | −0.0105 | 0.1224 | 0.046* | |
H1B | 0.1522 | 0.0400 | 0.0103 | 0.046* | |
C2 | 0.2825 (9) | 0.0463 (8) | 0.1971 (10) | 0.042 (2) | |
H2A | 0.2747 | 0.0362 | 0.2886 | 0.050* | |
H2B | 0.3347 | −0.0121 | 0.1743 | 0.050* | |
C3 | 0.2878 (11) | 0.7277 (9) | 0.0442 (10) | 0.049 (3) | |
H3A | 0.3548 | 0.7833 | 0.0516 | 0.059* | |
H3B | 0.2262 | 0.7327 | −0.0441 | 0.059* | |
C4 | 0.2115 (12) | 0.7426 (8) | 0.1509 (11) | 0.048 (3) | |
H4A | 0.2737 | 0.7553 | 0.2373 | 0.058* | |
H4B | 0.1515 | 0.8031 | 0.1293 | 0.058* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo1 | 0.0347 (5) | 0.0266 (5) | 0.0306 (4) | 0.0024 (4) | 0.0070 (3) | 0.0003 (4) |
Mo2 | 0.0363 (4) | 0.0267 (5) | 0.0305 (4) | −0.0013 (4) | 0.0068 (3) | −0.0026 (3) |
S1 | 0.0306 (12) | 0.0306 (14) | 0.0560 (16) | −0.0003 (10) | 0.0108 (11) | 0.0003 (12) |
S2 | 0.0340 (13) | 0.0301 (14) | 0.0586 (16) | 0.0021 (11) | 0.0176 (12) | 0.0041 (12) |
S3 | 0.0438 (14) | 0.0433 (16) | 0.0441 (15) | −0.0091 (12) | 0.0159 (12) | −0.0018 (12) |
S4 | 0.0309 (13) | 0.0344 (16) | 0.0696 (18) | −0.0044 (11) | 0.0142 (12) | −0.0091 (13) |
O1 | 0.083 (5) | 0.054 (5) | 0.036 (4) | 0.014 (4) | 0.016 (4) | 0.001 (4) |
O2 | 0.076 (5) | 0.040 (5) | 0.037 (4) | 0.000 (4) | 0.008 (4) | −0.005 (3) |
N1 | 0.029 (4) | 0.025 (4) | 0.047 (5) | 0.004 (3) | 0.005 (3) | −0.001 (4) |
N2 | 0.050 (5) | 0.034 (5) | 0.043 (5) | 0.004 (4) | 0.017 (4) | 0.001 (4) |
C1 | 0.043 (6) | 0.025 (5) | 0.050 (6) | −0.001 (4) | 0.015 (5) | −0.003 (5) |
C2 | 0.041 (6) | 0.036 (6) | 0.046 (6) | −0.002 (5) | 0.008 (5) | 0.005 (5) |
C3 | 0.054 (6) | 0.046 (7) | 0.050 (6) | −0.005 (5) | 0.015 (5) | 0.011 (5) |
C4 | 0.073 (7) | 0.018 (5) | 0.050 (6) | 0.000 (5) | 0.007 (6) | 0.002 (4) |
Mo1—O1 | 1.676 (7) | N1—H1D | 0.9000 |
Mo1—N1 | 2.209 (7) | N2—C4 | 1.471 (12) |
Mo1—S4 | 2.306 (3) | N2—H2C | 0.9000 |
Mo1—S2 | 2.349 (3) | N2—H2D | 0.9000 |
Mo1—S1 | 2.391 (3) | C1—C2 | 1.508 (13) |
Mo1—Mo2 | 2.8197 (12) | C1—H1A | 0.9700 |
Mo2—O2 | 1.683 (7) | C1—H1B | 0.9700 |
Mo2—N2 | 2.211 (8) | C2—H2A | 0.9700 |
Mo2—S2 | 2.312 (3) | C2—H2B | 0.9700 |
Mo2—S4 | 2.329 (3) | C3—C4 | 1.505 (14) |
Mo2—S3 | 2.383 (3) | C3—H3A | 0.9700 |
S1—C1 | 1.829 (10) | C3—H3B | 0.9700 |
S3—C3 | 1.830 (11) | C4—H4A | 0.9700 |
N1—C2 | 1.451 (12) | C4—H4B | 0.9700 |
N1—H1C | 0.9000 | ||
O1—Mo1—N1 | 97.5 (3) | C2—N1—H1C | 108.9 |
O1—Mo1—S4 | 110.4 (3) | Mo1—N1—H1C | 108.9 |
N1—Mo1—S4 | 82.3 (2) | C2—N1—H1D | 108.9 |
O1—Mo1—S2 | 106.4 (3) | Mo1—N1—H1D | 108.9 |
N1—Mo1—S2 | 152.7 (2) | H1C—N1—H1D | 107.7 |
S4—Mo1—S2 | 101.13 (10) | C4—N2—Mo2 | 110.9 (6) |
O1—Mo1—S1 | 111.4 (3) | C4—N2—H2C | 109.5 |
N1—Mo1—S1 | 77.5 (2) | Mo2—N2—H2C | 109.5 |
S4—Mo1—S1 | 135.38 (10) | C4—N2—H2D | 109.5 |
S2—Mo1—S1 | 81.46 (9) | Mo2—N2—H2D | 109.5 |
O1—Mo1—Mo2 | 103.0 (3) | H2C—N2—H2D | 108.1 |
N1—Mo1—Mo2 | 134.8 (2) | C2—C1—S1 | 109.5 (7) |
S4—Mo1—Mo2 | 52.90 (7) | C2—C1—H1A | 109.8 |
S2—Mo1—Mo2 | 52.17 (6) | S1—C1—H1A | 109.8 |
S1—Mo1—Mo2 | 128.55 (7) | C2—C1—H1B | 109.8 |
O2—Mo2—N2 | 94.6 (3) | S1—C1—H1B | 109.8 |
O2—Mo2—S2 | 112.1 (3) | H1A—C1—H1B | 108.2 |
N2—Mo2—S2 | 84.0 (2) | N1—C2—C1 | 109.0 (8) |
O2—Mo2—S4 | 106.3 (3) | N1—C2—H2A | 109.9 |
N2—Mo2—S4 | 154.1 (2) | C1—C2—H2A | 109.9 |
S2—Mo2—S4 | 101.55 (9) | N1—C2—H2B | 109.9 |
O2—Mo2—S3 | 112.8 (3) | C1—C2—H2B | 109.9 |
N2—Mo2—S3 | 77.6 (2) | H2A—C2—H2B | 108.3 |
S2—Mo2—S3 | 132.44 (10) | C4—C3—S3 | 110.0 (7) |
S4—Mo2—S3 | 80.21 (10) | C4—C3—H3A | 109.7 |
O2—Mo2—Mo1 | 104.4 (3) | S3—C3—H3A | 109.7 |
N2—Mo2—Mo1 | 137.1 (2) | C4—C3—H3B | 109.7 |
S2—Mo2—Mo1 | 53.37 (7) | S3—C3—H3B | 109.7 |
S4—Mo2—Mo1 | 52.15 (7) | H3A—C3—H3B | 108.2 |
S3—Mo2—Mo1 | 126.15 (8) | N2—C4—C3 | 108.1 (8) |
C1—S1—Mo1 | 104.0 (3) | N2—C4—H4A | 110.1 |
Mo2—S2—Mo1 | 74.46 (8) | C3—C4—H4A | 110.1 |
C3—S3—Mo2 | 103.4 (3) | N2—C4—H4B | 110.1 |
Mo1—S4—Mo2 | 74.95 (8) | C3—C4—H4B | 110.1 |
C2—N1—Mo1 | 113.3 (6) | H4A—C4—H4B | 108.4 |
O1—Mo1—Mo2—O2 | 6.2 (4) | N1—Mo1—S2—Mo2 | −116.2 (4) |
N1—Mo1—Mo2—O2 | −108.5 (4) | S4—Mo1—S2—Mo2 | −21.39 (10) |
S4—Mo1—Mo2—O2 | −99.7 (3) | S1—Mo1—S2—Mo2 | −156.15 (9) |
S2—Mo1—Mo2—O2 | 107.0 (3) | O2—Mo2—S3—C3 | −76.3 (5) |
S1—Mo1—Mo2—O2 | 137.7 (3) | N2—Mo2—S3—C3 | 13.5 (4) |
O1—Mo1—Mo2—N2 | −107.2 (4) | S2—Mo2—S3—C3 | 83.3 (4) |
N1—Mo1—Mo2—N2 | 138.1 (4) | S4—Mo2—S3—C3 | −180.0 (4) |
S4—Mo1—Mo2—N2 | 146.9 (3) | Mo1—Mo2—S3—C3 | 153.8 (4) |
S2—Mo1—Mo2—N2 | −6.5 (3) | O1—Mo1—S4—Mo2 | −91.1 (3) |
S1—Mo1—Mo2—N2 | 24.3 (3) | N1—Mo1—S4—Mo2 | 173.7 (2) |
O1—Mo1—Mo2—S2 | −100.8 (3) | S2—Mo1—S4—Mo2 | 21.17 (10) |
N1—Mo1—Mo2—S2 | 144.5 (3) | S1—Mo1—S4—Mo2 | 110.25 (12) |
S4—Mo1—Mo2—S2 | 153.34 (13) | O2—Mo2—S4—Mo1 | 95.8 (3) |
S1—Mo1—Mo2—S2 | 30.75 (12) | N2—Mo2—S4—Mo1 | −121.7 (5) |
O1—Mo1—Mo2—S4 | 105.9 (3) | S2—Mo2—S4—Mo1 | −21.56 (10) |
N1—Mo1—Mo2—S4 | −8.8 (3) | S3—Mo2—S4—Mo1 | −153.14 (10) |
S2—Mo1—Mo2—S4 | −153.34 (13) | O1—Mo1—N1—C2 | 72.4 (7) |
S1—Mo1—Mo2—S4 | −122.59 (13) | S4—Mo1—N1—C2 | −177.9 (6) |
O1—Mo1—Mo2—S3 | 139.3 (3) | S2—Mo1—N1—C2 | −78.5 (8) |
N1—Mo1—Mo2—S3 | 24.6 (3) | S1—Mo1—N1—C2 | −38.0 (6) |
S4—Mo1—Mo2—S3 | 33.46 (12) | Mo2—Mo1—N1—C2 | −170.9 (5) |
S2—Mo1—Mo2—S3 | −119.88 (12) | O2—Mo2—N2—C4 | 70.5 (7) |
S1—Mo1—Mo2—S3 | −89.13 (12) | S2—Mo2—N2—C4 | −177.7 (6) |
O1—Mo1—S1—C1 | −83.6 (4) | S4—Mo2—N2—C4 | −73.7 (9) |
N1—Mo1—S1—C1 | 9.7 (4) | S3—Mo2—N2—C4 | −41.9 (6) |
S4—Mo1—S1—C1 | 74.9 (4) | Mo1—Mo2—N2—C4 | −172.5 (5) |
S2—Mo1—S1—C1 | 172.2 (3) | Mo1—S1—C1—C2 | 15.9 (7) |
Mo2—Mo1—S1—C1 | 148.0 (3) | Mo1—N1—C2—C1 | 59.9 (9) |
O2—Mo2—S2—Mo1 | −91.9 (3) | S1—C1—C2—N1 | −46.7 (9) |
N2—Mo2—S2—Mo1 | 175.6 (2) | Mo2—S3—C3—C4 | 13.0 (8) |
S4—Mo2—S2—Mo1 | 21.20 (10) | Mo2—N2—C4—C3 | 62.8 (9) |
S3—Mo2—S2—Mo1 | 108.43 (12) | S3—C3—C4—N2 | −46.8 (11) |
O1—Mo1—S2—Mo2 | 93.9 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1C···O1i | 0.90 | 2.25 | 3.025 (11) | 144 |
N1—H1D···S3ii | 0.90 | 2.53 | 3.400 (8) | 161 |
N2—H2C···S2iii | 0.90 | 2.81 | 3.704 (9) | 173 |
N2—H2D···S1iv | 0.90 | 2.50 | 3.403 (8) | 178 |
Symmetry codes: (i) x, −y+1/2, z−1/2; (ii) −x+1, y−1/2, −z+1/2; (iii) −x, −y+1, −z; (iv) −x, y+1/2, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [Mo2O2S2(C2H6NS)2] |
Mr | 440.28 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 293 |
a, b, c (Å) | 10.2359 (9), 12.5935 (11), 10.2596 (9) |
β (°) | 104.166 (2) |
V (Å3) | 1282.30 (19) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 2.59 |
Crystal size (mm) | 0.30 × 0.22 × 0.18 |
Data collection | |
Diffractometer | Siemens SMART CCD area-detector |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.492, 0.633 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 6415, 2268, 1753 |
Rint | 0.073 |
(sin θ/λ)max (Å−1) | 0.597 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.057, 0.115, 1.18 |
No. of reflections | 2268 |
No. of parameters | 127 |
H-atom treatment | H-atom parameters constrained |
w = 1/[σ2(Fo2) + (0.0177P)2 + 11.6194P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (e Å−3) | 0.75, −0.77 |
Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SAINT, SHELXTL (Siemens, 1996), SHELXTL.
Mo1—O1 | 1.676 (7) | Mo2—O2 | 1.683 (7) |
Mo1—N1 | 2.209 (7) | Mo2—N2 | 2.211 (8) |
Mo1—S4 | 2.306 (3) | Mo2—S2 | 2.312 (3) |
Mo1—S2 | 2.349 (3) | Mo2—S4 | 2.329 (3) |
Mo1—S1 | 2.391 (3) | Mo2—S3 | 2.383 (3) |
Mo1—Mo2 | 2.8197 (12) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1C···O1i | 0.90 | 2.25 | 3.025 (11) | 144 |
N1—H1D···S3ii | 0.90 | 2.53 | 3.400 (8) | 161 |
N2—H2C···S2iii | 0.90 | 2.81 | 3.704 (9) | 173 |
N2—H2D···S1iv | 0.90 | 2.50 | 3.403 (8) | 178 |
Symmetry codes: (i) x, −y+1/2, z−1/2; (ii) −x+1, y−1/2, −z+1/2; (iii) −x, −y+1, −z; (iv) −x, y+1/2, −z+1/2. |
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Molybdenum chalcogenides have been extensively studied due to their applications in modelling of molybdoenzymes in biological systems. During the course of exploring polynuclear molybdenum clusters, dinuclear molybdenum complexes are always considered as excellent starting materials. Many compounds containing a [Mo2O2(µ-S)2] structural unit have been isolated and structurally characterized (Bunzey et al., 1977; Drew & Kay, 1971; Dulebohn et al., 1991; Howlader et al., 1984; Li et al., 2005; Llusar et al., 2005; Müller et al., 1982; Spivack & Dori,1970). Herein, we report the crystal structure of a new dinuclear molybdenum complex, (I).
In the structure of (I) (Fig. 1), the two Mo atoms are not crystallographically equivalent, which are linked by two µ-S atoms. Each Mo atom is chelated by one 2-aminoethanethiolate (aet) ligand in the equatorial plane. The two aet ligands are in a trans form. Each Mo atom is also bonded to one terminal O atom in the axial position, resulting in a five-coordinated square-pyramidal coordination geometry. In virtue of weak intermolecular N—H···O and N—H···S hydrogen bonds, a three-dimensional hydrogen-bonding network is constructed (Fig. 2).