Buy article online - an online subscription or single-article purchase is required to access this article.
The water-coordinated Mn atom in the title compound, [Mn(C7H6NO2S)2(H2O)]n is chelated by two carboxylate groups; it is also linked to the N atoms of two other carboxylate anions in a pentagonal bipyramidal environment. The compound adopts a chain architecture. The Mn and the water O atom lie on a twofold rotation axis.
Supporting information
CCDC reference: 248709
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.002 Å
- R factor = 0.029
- wR factor = 0.084
- Data-to-parameter ratio = 12.4
checkCIF/PLATON results
No syntax errors found
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.513 0.846
Tmin' and Tmax expected: 0.627 0.841
RR' = 0.814
Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.81
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 6
PLAT733_ALERT_1_C Torsion Calc -176.3(2), Rep -176.31(9) ...... 2.22 su-Rat
O1 -MN1 -O1 -C1 6.556 1.555 1.555 1.555
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
6 ALERT level C = Check and explain
0 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
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: atomic coordinates taken from published Co structure; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
poly[[aquamanganese(II)]-di-µ-(4-pyridylthioacetato)-
κ6O,
O':
N;N:
O,
O']
top
Crystal data top
[Mn(C7H6NO2S)2(H2O)] | F(000) = 836 |
Mr = 409.33 | Dx = 1.756 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 3081 reflections |
a = 15.8338 (10) Å | θ = 2.6–28.4° |
b = 6.3209 (4) Å | µ = 1.15 mm−1 |
c = 15.5019 (10) Å | T = 293 K |
β = 93.703 (1)° | Prism, colorless |
V = 1548.25 (17) Å3 | 0.40 × 0.20 × 0.15 mm |
Z = 4 | |
Data collection top
Bruker APEX area-detector diffractometer | 1729 independent reflections |
Radiation source: fine-focus sealed tube | 1645 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.016 |
φ and ω scans | θmax = 27.5°, θmin = 2.6° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −20→15 |
Tmin = 0.513, Tmax = 0.846 | k = −8→7 |
4450 measured reflections | l = −18→19 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.029 | All H-atom parameters refined |
wR(F2) = 0.084 | w = 1/[σ2(Fo2) + (0.0509P)2 + 0.9837P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.001 |
1729 reflections | Δρmax = 0.37 e Å−3 |
139 parameters | Δρmin = −0.26 e Å−3 |
6 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0052 (7) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mn1 | 0.0000 | 0.52556 (5) | 0.2500 | 0.02479 (14) | |
S1 | 0.11880 (3) | 0.01135 (7) | 0.02967 (3) | 0.03251 (15) | |
O1 | 0.05628 (9) | 0.5576 (2) | 0.11945 (8) | 0.0362 (3) | |
O2 | 0.02907 (8) | 0.24140 (19) | 0.16365 (8) | 0.0366 (3) | |
O1w | 0.0000 | 0.8724 (3) | 0.2500 | 0.0353 (4) | |
N1 | 0.36661 (9) | 0.0188 (2) | 0.18962 (10) | 0.0292 (3) | |
C1 | 0.05512 (9) | 0.3632 (3) | 0.10907 (10) | 0.0268 (3) | |
C2 | 0.08552 (10) | 0.2788 (3) | 0.02602 (10) | 0.0287 (3) | |
C3 | 0.33355 (11) | −0.1558 (3) | 0.15326 (12) | 0.0331 (4) | |
C4 | 0.25750 (11) | −0.1612 (3) | 0.10760 (11) | 0.0321 (4) | |
C5 | 0.21146 (11) | 0.0227 (2) | 0.09560 (11) | 0.0263 (3) | |
C6 | 0.24359 (10) | 0.2023 (3) | 0.13540 (12) | 0.0326 (4) | |
C7 | 0.32014 (11) | 0.1925 (3) | 0.18094 (12) | 0.0340 (4) | |
H1 | 0.0109 (19) | 0.957 (4) | 0.2105 (16) | 0.058 (8)* | |
H2a | 0.1270 (9) | 0.372 (3) | 0.0060 (11) | 0.026 (4)* | |
H2b | 0.0391 (10) | 0.281 (3) | −0.0157 (11) | 0.042 (6)* | |
H3 | 0.3666 (11) | −0.280 (2) | 0.1605 (13) | 0.034 (5)* | |
H4 | 0.2386 (13) | −0.290 (2) | 0.0826 (13) | 0.040 (5)* | |
H6 | 0.2171 (12) | 0.335 (2) | 0.1330 (13) | 0.039 (5)* | |
H7 | 0.3432 (13) | 0.318 (2) | 0.2064 (12) | 0.040 (5)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0217 (2) | 0.0234 (2) | 0.0290 (2) | 0.000 | −0.00090 (14) | 0.000 |
S1 | 0.0266 (3) | 0.0302 (2) | 0.0395 (3) | 0.00308 (15) | −0.00718 (18) | −0.00698 (15) |
O1 | 0.0448 (7) | 0.0279 (6) | 0.0357 (6) | 0.0039 (5) | 0.0006 (5) | 0.0014 (5) |
O2 | 0.0414 (7) | 0.0338 (7) | 0.0359 (6) | 0.0013 (5) | 0.0122 (5) | 0.0057 (5) |
O1w | 0.0436 (10) | 0.0229 (8) | 0.0396 (10) | 0.000 | 0.0053 (8) | 0.000 |
N1 | 0.0252 (7) | 0.0312 (7) | 0.0310 (7) | 0.0020 (5) | −0.0010 (6) | −0.0012 (5) |
C1 | 0.0194 (7) | 0.0326 (8) | 0.0277 (7) | 0.0045 (6) | −0.0027 (5) | 0.0023 (6) |
C2 | 0.0269 (8) | 0.0313 (8) | 0.0275 (8) | 0.0044 (6) | −0.0002 (6) | 0.0031 (6) |
C3 | 0.0309 (8) | 0.0276 (8) | 0.0400 (9) | 0.0043 (7) | −0.0024 (7) | 0.0001 (7) |
C4 | 0.0318 (8) | 0.0246 (8) | 0.0391 (9) | −0.0001 (6) | −0.0040 (7) | −0.0035 (6) |
C5 | 0.0215 (8) | 0.0300 (8) | 0.0275 (8) | 0.0005 (6) | 0.0016 (6) | −0.0010 (6) |
C6 | 0.0259 (8) | 0.0269 (8) | 0.0446 (9) | 0.0046 (6) | −0.0008 (7) | −0.0049 (7) |
C7 | 0.0266 (8) | 0.0312 (9) | 0.0437 (10) | 0.0005 (7) | −0.0021 (7) | −0.0088 (7) |
Geometric parameters (Å, º) top
Mn1—O1w | 2.1926 (18) | N1—C3 | 1.331 (2) |
Mn1—O1 | 2.2724 (13) | N1—Mn1iv | 2.2546 (15) |
Mn1—O1i | 2.2724 (13) | C1—C2 | 1.501 (2) |
Mn1—O2 | 2.3042 (13) | C2—H2a | 0.949 (9) |
Mn1—O2i | 2.3042 (13) | C2—H2b | 0.948 (9) |
Mn1—N1ii | 2.2546 (15) | C3—C4 | 1.357 (2) |
Mn1—N1iii | 2.2546 (15) | C3—H3 | 0.946 (9) |
S1—C5 | 1.7345 (17) | C4—C5 | 1.378 (2) |
S1—C2 | 1.7706 (17) | C4—H4 | 0.941 (9) |
O1—C1 | 1.239 (2) | C5—C6 | 1.374 (2) |
O2—C1 | 1.234 (2) | C6—C7 | 1.364 (2) |
O1w—H1 | 0.84 (2) | C6—H6 | 0.940 (9) |
N1—C7 | 1.324 (2) | C7—H7 | 0.946 (9) |
| | | |
O1w—Mn1—O1 | 84.89 (3) | C7—N1—Mn1iv | 121.76 (11) |
O1w—Mn1—O1i | 84.89 (3) | C3—N1—Mn1iv | 121.60 (11) |
O1w—Mn1—O2 | 141.21 (3) | O2—C1—O1 | 122.16 (15) |
O1w—Mn1—O2i | 141.21 (3) | O2—C1—C2 | 120.39 (15) |
O1w—Mn1—N1ii | 91.09 (4) | O1—C1—C2 | 117.44 (14) |
O1w—Mn1—N1iii | 91.09 (4) | C1—C2—S1 | 115.04 (12) |
O1—Mn1—O1i | 169.78 (6) | C1—C2—H2a | 109.1 (11) |
O1—Mn1—O2 | 56.46 (4) | S1—C2—H2a | 113.2 (12) |
O1—Mn1—O2i | 133.74 (4) | C1—C2—H2b | 107.6 (13) |
O1—Mn1—N1ii | 92.45 (5) | S1—C2—H2b | 104.7 (12) |
O1—Mn1—N1iii | 87.75 (5) | H2a—C2—H2b | 106.7 (16) |
O1i—Mn1—O2 | 133.74 (4) | N1—C3—C4 | 123.61 (16) |
O1i—Mn1—O2i | 56.46 (4) | N1—C3—H3 | 116.0 (12) |
O1i—Mn1—N1ii | 87.75 (5) | C4—C3—H3 | 120.4 (12) |
O1i—Mn1—N1iii | 92.45 (5) | C3—C4—C5 | 119.50 (15) |
O2—Mn1—O2i | 77.57 (6) | C3—C4—H4 | 118.9 (13) |
O2—Mn1—N1ii | 87.76 (5) | C5—C4—H4 | 121.5 (13) |
O2—Mn1—N1iii | 90.54 (5) | C6—C5—C4 | 117.32 (15) |
O2i—Mn1—N1ii | 90.54 (5) | C6—C5—S1 | 124.98 (13) |
O2i—Mn1—N1iii | 87.76 (5) | C4—C5—S1 | 117.69 (12) |
N1ii—Mn1—N1iii | 177.83 (7) | C7—C6—C5 | 119.06 (15) |
C5—S1—C2 | 102.60 (8) | C7—C6—H6 | 116.1 (13) |
C1—O1—Mn1 | 91.37 (10) | C5—C6—H6 | 124.8 (13) |
C1—O2—Mn1 | 90.01 (10) | N1—C7—C6 | 124.05 (16) |
Mn1—O1w—H1 | 129.5 (17) | N1—C7—H7 | 117.0 (13) |
C7—N1—C3 | 116.33 (15) | C6—C7—H7 | 118.9 (13) |
| | | |
O1w—Mn1—O1—C1 | −176.31 (9) | O2—C1—C2—S1 | −23.0 (2) |
N1ii—Mn1—O1—C1 | −85.44 (10) | O1—C1—C2—S1 | 158.02 (12) |
N1iii—Mn1—O1—C1 | 92.40 (10) | C5—S1—C2—C1 | −69.73 (14) |
O1i—Mn1—O1—C1 | −176.31 (9) | C7—N1—C3—C4 | 1.5 (3) |
O2—Mn1—O1—C1 | 0.25 (9) | Mn1iv—N1—C3—C4 | −172.16 (14) |
O2i—Mn1—O1—C1 | 7.66 (12) | N1—C3—C4—C5 | 1.5 (3) |
O1w—Mn1—O2—C1 | 5.22 (12) | C3—C4—C5—C6 | −3.6 (3) |
N1ii—Mn1—O2—C1 | 94.17 (10) | C3—C4—C5—S1 | 174.99 (14) |
N1iii—Mn1—O2—C1 | −87.19 (10) | C2—S1—C5—C6 | 2.64 (18) |
O1—Mn1—O2—C1 | −0.25 (9) | C2—S1—C5—C4 | −175.87 (14) |
O1i—Mn1—O2—C1 | 178.91 (8) | C4—C5—C6—C7 | 2.9 (3) |
O2i—Mn1—O2—C1 | −174.78 (12) | S1—C5—C6—C7 | −175.60 (14) |
Mn1—O2—C1—O1 | 0.45 (16) | C3—N1—C7—C6 | −2.3 (3) |
Mn1—O2—C1—C2 | −178.52 (13) | Mn1iv—N1—C7—C6 | 171.36 (14) |
Mn1—O1—C1—O2 | −0.46 (16) | C5—C6—C7—N1 | 0.0 (3) |
Mn1—O1—C1—C2 | 178.54 (12) | | |
Symmetry codes: (i) −x, y, −z+1/2; (ii) x−1/2, y+1/2, z; (iii) −x+1/2, y+1/2, −z+1/2; (iv) x+1/2, y−1/2, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1···O2v | 0.84 (2) | 1.97 (2) | 2.743 (2) | 153 (2) |
Symmetry code: (v) x, y+1, z. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.