Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The Mn atom and the coordinated water mol­ecule in the title compound, [Mn(C7H6NO2S)2(H2O)]n, lie on a twofold axis; the Mn atom is chelated by the carboxyl –CO2 units and is also coordinated by the pyridyl N atoms of two adjacent anionic groups in a seven-coordinate trans-pentagonal bipyramidal geometry. The polymeric chain runs in a zigzag manner along the c axis, and neighboring chains are linked into a hydrogen-bonded layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000510/bt6390sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000510/bt6390Isup2.hkl
Contains datablock I

CCDC reference: 234797

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.054
  • wR factor = 0.131
  • Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.525 0.936 Tmin' and Tmax expected: 0.903 0.936 RR' = 0.581 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.58
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT731_ALERT_1_C Bond Calc 1.378(11), Rep 1.378(5) ...... 2.20 su-Rat C4 -C5 1.555 1.555
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C14 H14 Mn1 N2 O5 S2 Atom count from _chemical_formula_moiety:C140 H120 Mn20 N20 O40 S20
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 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 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-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 = 409.33Dx = 1.693 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 950 reflections
a = 21.595 (3) Åθ = 2.5–24.7°
b = 6.4904 (8) ŵ = 1.11 mm1
c = 15.611 (2) ÅT = 298 K
β = 132.774 (1)°Block, colorless
V = 1606.1 (3) Å30.09 × 0.08 × 0.06 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
1692 independent reflections
Radiation source: fine-focus sealed tube1419 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
φ and ω scansθmax = 27.0°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2727
Tmin = 0.525, Tmax = 0.936k = 85
4507 measured reflectionsl = 1919
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H-atom parameters constrained
S = 1.12 w = 1/[σ2(Fo2) + (0.0629P)2 + 0.9714P]
where P = (Fo2 + 2Fc2)/3
1692 reflections(Δ/σ)max < 0.001
111 parametersΔρmax = 0.60 e Å3
0 restraintsΔρmin = 0.38 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.00000.2092 (1)0.25000.0226 (2)
S10.22100 (6)0.7311 (1)0.58383 (9)0.0323 (3)
O10.0817 (2)0.5009 (4)0.3670 (2)0.0370 (6)
O20.1290 (1)0.1888 (4)0.4352 (2)0.0328 (6)
O1w0.00000.1325 (6)0.25000.0356 (8)
N10.0628 (2)0.7750 (4)0.6781 (3)0.0279 (7)
C10.1381 (2)0.3822 (6)0.4455 (3)0.0240 (7)
C20.2215 (2)0.4632 (5)0.5558 (3)0.0265 (7)
C30.1568 (2)0.7361 (5)0.6149 (3)0.0254 (7)
C40.1324 (3)0.5656 (6)0.6388 (4)0.0387 (9)
C50.0866 (3)0.5917 (6)0.6700 (4)0.041 (1)
C60.0847 (2)0.9386 (6)0.6518 (3)0.0327 (8)
C70.1307 (2)0.9269 (5)0.6208 (3)0.0328 (8)
H1w0.04230.17460.18560.043*
H2a0.26370.44160.55130.032*
H2b0.23830.38350.62130.032*
H40.14690.43410.63400.046*
H50.07130.47470.68640.050*
H60.06771.06810.65470.039*
H70.14441.04630.60370.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0269 (4)0.0211 (4)0.0277 (4)0.0000.0217 (3)0.000
S10.0416 (5)0.0279 (5)0.0486 (6)0.0067 (4)0.0390 (5)0.0071 (4)
O10.031 (1)0.035 (2)0.032 (1)0.008 (1)0.016 (1)0.007 (1)
O20.035 (1)0.026 (2)0.041 (1)0.002 (1)0.027 (1)0.001 (1)
O1w0.037 (2)0.023 (2)0.032 (2)0.0000.018 (2)0.000
N10.034 (2)0.031 (2)0.032 (2)0.002 (1)0.027 (1)0.001 (1)
C10.027 (2)0.032 (2)0.028 (2)0.004 (1)0.025 (2)0.001 (1)
C20.026 (2)0.029 (2)0.030 (2)0.004 (1)0.021 (2)0.002 (1)
C30.028 (2)0.030 (2)0.025 (2)0.003 (1)0.021 (2)0.003 (1)
C40.061 (2)0.021 (2)0.066 (3)0.003 (2)0.056 (2)0.001 (2)
C50.064 (3)0.027 (2)0.068 (3)0.006 (2)0.059 (3)0.003 (2)
C60.043 (2)0.025 (2)0.040 (2)0.008 (2)0.032 (2)0.006 (2)
C70.048 (2)0.023 (2)0.048 (2)0.002 (2)0.041 (2)0.005 (2)
Geometric parameters (Å, º) top
Mn1—O12.378 (3)C1—C21.508 (5)
Mn1—O1i2.378 (3)C3—C41.380 (5)
Mn1—O22.280 (2)C3—C71.389 (5)
Mn1—O2i2.280 (2)C4—C51.378 (5)
Mn1—O1w2.218 (4)C6—C71.371 (5)
Mn1—N1ii2.276 (3)O1w—H1w0.82
Mn1—N1iii2.276 (3)C2—H2a0.97
S1—C31.754 (3)C2—H2b0.97
S1—C21.795 (4)C4—H40.93
O1—C11.246 (4)C5—H50.93
O2—C11.264 (4)C6—H60.93
N1—C61.335 (4)C7—H70.93
N1—C51.335 (4)
O1—Mn1—O1i74.5 (1)C5—N1—Mn1ii118.9 (2)
O1—Mn1—O256.1 (1)O1—C1—O2121.7 (3)
O1—Mn1—O2i130.6 (1)O1—C1—C2121.3 (3)
O1—Mn1—O1w142.8 (1)O2—C1—C2116.9 (3)
O1—Mn1—N1ii88.0 (1)C1—C2—S1114.5 (2)
O1—Mn1—N1iii87.9 (1)C4—C3—C7116.9 (3)
O1i—Mn1—O2130.6 (1)C4—C3—S1125.3 (3)
O1i—Mn1—O2i56.1 (1)C7—C3—S1117.8 (3)
O1i—Mn1—O1w142.8 (1)C5—C4—C3119.6 (3)
O1i—Mn1—N1ii87.9 (1)N1—C5—C4123.9 (3)
O1i—Mn1—N1iii88.0 (1)N1—C6—C7123.9 (3)
O2—Mn1—O2i173.3 (1)C6—C7—C3119.7 (3)
O2—Mn1—O1w86.7 (1)Mn1—O1w—H1w109.5
O2—Mn1—N1ii90.1 (1)C1—C2—H2a108.6
O2—Mn1—N1iii90.2 (1)S1—C2—H2a108.6
O2i—Mn1—O1w86.7 (1)C1—C2—H2b108.6
O2i—Mn1—N1ii90.2 (1)S1—C2—H2b108.6
O2i—Mn1—N1iii90.1 (1)H2a—C2—H2b107.6
O1w—Mn1—N1ii92.6 (1)C5—C4—H4120.2
O1w—Mn1—N1iii92.6 (1)C3—C4—H4120.2
N1ii—Mn1—N1iii174.9 (2)N1—C5—H5118.1
C3—S1—C2102.9 (2)C4—C5—H5118.1
C1—O1—Mn189.0 (2)N1—C6—H6118.1
C1—O2—Mn193.1 (2)C7—C6—H6118.1
C6—N1—C5116.1 (3)C6—C7—H7120.2
C6—N1—Mn1ii124.7 (2)C3—C7—H7120.2
O1w—Mn1—O1—C11.5 (2)O1—C1—C2—S118.0 (4)
N1iii—Mn1—O1—C190.0 (2)O2—C1—C2—S1163.9 (2)
N1ii—Mn1—O1—C193.1 (2)C3—S1—C2—C168.4 (3)
O2—Mn1—O1—C11.7 (2)C2—S1—C3—C413.9 (4)
O2i—Mn1—O1—C1178.3 (2)C2—S1—C3—C7168.9 (3)
O1i—Mn1—O1—C1178.5 (2)C7—C3—C4—C51.8 (6)
O1w—Mn1—O2—C1178.3 (2)S1—C3—C4—C5175.4 (3)
N1iii—Mn1—O2—C185.7 (2)C6—N1—C5—C41.2 (6)
N1ii—Mn1—O2—C189.2 (2)Mn1ii—N1—C5—C4173.4 (3)
O1—Mn1—O2—C11.7 (2)C3—C4—C5—N10.5 (7)
O1i—Mn1—O2—C11.8 (2)C5—N1—C6—C71.6 (6)
Mn1—O1—C1—O22.9 (3)Mn1ii—N1—C6—C7172.6 (3)
Mn1—O1—C1—C2175.2 (2)N1—C6—C7—C30.3 (6)
Mn1—O2—C1—O13.1 (3)C4—C3—C7—C61.4 (6)
Mn1—O2—C1—C2175.1 (2)S1—C3—C7—C6176.1 (3)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y+1, z+1; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w···O1iv0.822.212.781 (4)127
Symmetry code: (iv) x, y1, z+1/2.
 

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.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds