Hexaaqua­manganese(II) bis­[2-(carboxyl­atomethyl­sulfan­yl)pyridine N-oxide]

In the title compound, [Mn(H₂O)₆](C₇H₆NO₃S)₂, the pyridylsulfanyl N-oxide acetate anions have no direct coordination to the Mn^II atom. The Mn^II atom is octa­hedrally coordinated by six water mol­ecules and is located on an inversion centre. The cations and anions are linked by O—H...O hydrogen bonds into a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 303 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.024
• wR factor = 0.065
• Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mn1    -   O5      ..       5.70 su

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   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: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Hexaaquamanganese(II) bis[2-(carboxylatomethylsulfanyl)pyridine N-oxide]

Crystal data

[Mn(H2O)6](C7H6NO3S)2	F(000) = 550
Mr = 531.41	Dx = 1.653 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 25 reflections
a = 7.413 (1) Å	θ = 2–25°
b = 7.079 (1) Å	µ = 0.88 mm^−1
c = 20.632 (2) Å	T = 303 K
β = 99.530 (7)°	Prism, white
V = 1067.8 (2) Å^3	0.24 × 0.2 × 0.18 mm
Z = 2

Data collection

Nonius MACH3 sealed-tube diffractometer	Rint = 0.015
ω/θ scans	θmax = 25°, θmin = 2°
Absorption correction: ψ scan (North et al., 1968)	h = 0→8
Tmin = 0.810, Tmax = 0.854	k = −1→8
2380 measured reflections	l = −24→24
1873 independent reflections	3 standard reflections every 60 min
1588 reflections with I > 2σ(I)	intensity decay: none

Refinement

Refinement on F^2	9 restraints
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.024	w = 1/[σ^2(Fo^2) + (0.0339P)^2 + 0.3942P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.065	(Δ/σ)max < 0.001
S = 1.04	Δρmax = 0.28 e Å^−3
1873 reflections	Δρmin = −0.23 e Å^−3
166 parameters

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	0.5	1	0.5	0.02602 (12)
O4	0.33112 (19)	0.9724 (2)	0.40374 (7)	0.0335 (3)
H4A	0.353 (3)	0.879 (3)	0.3806 (11)	0.061 (8)*
H4B	0.2186 (15)	0.974 (4)	0.4045 (13)	0.064 (9)*
O5	0.6282 (2)	0.7231 (2)	0.49571 (7)	0.0348 (3)
H5A	0.596 (4)	0.651 (3)	0.4636 (9)	0.077 (10)*
H5B	0.608 (4)	0.662 (4)	0.5293 (9)	0.084 (10)*
O6	0.29294 (19)	0.8607 (2)	0.54762 (7)	0.0351 (3)
H6A	0.336 (3)	0.771 (2)	0.5719 (10)	0.055 (8)*
H6B	0.224 (3)	0.924 (3)	0.5677 (11)	0.064 (8)*
S1	0.24661 (7)	0.44239 (7)	0.22409 (2)	0.03233 (14)
O1	0.03917 (18)	0.4527 (2)	0.10435 (7)	0.0354 (3)
O2	0.5080 (2)	0.4660 (2)	0.40300 (6)	0.0380 (3)
O3	0.3852 (2)	0.6747 (2)	0.32726 (7)	0.0410 (4)
N1	0.0639 (2)	0.2722 (2)	0.12322 (7)	0.0285 (4)
C1	−0.0143 (3)	0.1326 (3)	0.08392 (10)	0.0368 (5)
H1	−0.08	0.1616	0.0427	0.044*
C2	0.0020 (3)	−0.0511 (3)	0.10415 (11)	0.0400 (5)
H2	−0.0519	−0.1474	0.077	0.048*
C3	0.0992 (3)	−0.0918 (3)	0.16533 (11)	0.0392 (5)
H3	0.1094	−0.2162	0.18	0.047*
C4	0.1814 (3)	0.0510 (3)	0.20493 (10)	0.0337 (4)
H4	0.2488	0.0229	0.2459	0.04*
C5	0.1636 (2)	0.2368 (3)	0.18358 (9)	0.0271 (4)
C6	0.3675 (3)	0.3478 (3)	0.30024 (9)	0.0318 (4)
H6C	0.289	0.2619	0.3195	0.038*
H6D	0.4747	0.2787	0.2923	0.038*
C7	0.4239 (3)	0.5123 (3)	0.34661 (9)	0.0300 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0267 (2)	0.0236 (2)	0.0268 (2)	−0.00162 (16)	0.00158 (15)	−0.00214 (16)
O4	0.0336 (8)	0.0328 (8)	0.0321 (7)	−0.0031 (6)	−0.0003 (6)	−0.0061 (6)
O5	0.0405 (8)	0.0300 (8)	0.0324 (8)	0.0022 (6)	0.0015 (6)	−0.0039 (6)
O6	0.0340 (8)	0.0342 (8)	0.0385 (8)	0.0012 (6)	0.0099 (6)	0.0042 (6)
S1	0.0413 (3)	0.0245 (3)	0.0282 (3)	−0.00032 (19)	−0.0030 (2)	0.00164 (18)
O1	0.0334 (7)	0.0349 (8)	0.0356 (7)	−0.0005 (6)	−0.0007 (6)	0.0105 (6)
O2	0.0517 (9)	0.0349 (8)	0.0245 (7)	−0.0002 (7)	−0.0023 (6)	−0.0019 (6)
O3	0.0581 (9)	0.0279 (8)	0.0348 (8)	0.0029 (7)	0.0010 (7)	−0.0030 (6)
N1	0.0269 (8)	0.0301 (9)	0.0280 (8)	0.0010 (6)	0.0026 (6)	0.0024 (7)
C1	0.0311 (10)	0.0440 (12)	0.0332 (10)	−0.0002 (9)	−0.0010 (8)	−0.0072 (9)
C2	0.0336 (11)	0.0372 (12)	0.0476 (13)	−0.0012 (9)	0.0014 (9)	−0.0147 (10)
C3	0.0374 (11)	0.0263 (10)	0.0535 (13)	0.0012 (9)	0.0066 (10)	−0.0025 (9)
C4	0.0363 (11)	0.0303 (11)	0.0332 (10)	0.0032 (8)	0.0023 (8)	0.0018 (8)
C5	0.0247 (9)	0.0300 (10)	0.0263 (9)	0.0021 (7)	0.0033 (7)	−0.0007 (7)
C6	0.0387 (10)	0.0274 (10)	0.0267 (10)	0.0028 (8)	−0.0021 (8)	0.0000 (8)
C7	0.0323 (10)	0.0311 (11)	0.0270 (10)	0.0007 (8)	0.0060 (8)	−0.0026 (8)

Geometric parameters (Å, º)

Mn1—O4^i	2.1741 (14)	O2—C7	1.269 (2)
Mn1—O4	2.1741 (14)	O3—C7	1.236 (2)
Mn1—O5^i	2.1870 (14)	N1—C1	1.347 (3)
Mn1—O5	2.1870 (14)	N1—C5	1.362 (2)
Mn1—O6	2.1894 (14)	C1—C2	1.365 (3)
Mn1—O6^i	2.1894 (14)	C1—H1	0.93
O4—H4A	0.844 (10)	C2—C3	1.377 (3)
O4—H4B	0.837 (10)	C2—H2	0.93
O5—H5A	0.841 (10)	C3—C4	1.377 (3)
O5—H5B	0.849 (10)	C3—H3	0.93
O6—H6A	0.840 (9)	C4—C5	1.387 (3)
O6—H6B	0.839 (10)	C4—H4	0.93
S1—C5	1.7392 (19)	C6—C7	1.521 (3)
S1—C6	1.8038 (18)	C6—H6C	0.97
O1—N1	1.340 (2)	C6—H6D	0.97
O4^i—Mn1—O4	180	O1—N1—C5	117.95 (15)
O4^i—Mn1—O5^i	94.06 (5)	C1—N1—C5	121.99 (17)
O4—Mn1—O5^i	85.94 (5)	N1—C1—C2	120.49 (19)
O4^i—Mn1—O5	85.94 (5)	N1—C1—H1	119.8
O4—Mn1—O5	94.06 (5)	C2—C1—H1	119.8
O5^i—Mn1—O5	180	C1—C2—C3	119.09 (19)
O4^i—Mn1—O6	88.34 (5)	C1—C2—H2	120.5
O4—Mn1—O6	91.66 (5)	C3—C2—H2	120.5
O5^i—Mn1—O6	92.52 (6)	C2—C3—C4	120.2 (2)
O5—Mn1—O6	87.48 (6)	C2—C3—H3	119.9
O4^i—Mn1—O6^i	91.66 (5)	C4—C3—H3	119.9
O4—Mn1—O6^i	88.34 (5)	C3—C4—C5	119.89 (19)
O5^i—Mn1—O6^i	87.48 (6)	C3—C4—H4	120.1
O5—Mn1—O6^i	92.52 (6)	C5—C4—H4	120.1
O6—Mn1—O6^i	180	N1—C5—C4	118.29 (17)
Mn1—O4—H4A	116.9 (17)	N1—C5—S1	112.38 (14)
Mn1—O4—H4B	114.0 (18)	C4—C5—S1	129.31 (15)
H4A—O4—H4B	107.6 (19)	C7—C6—S1	108.00 (13)
Mn1—O5—H5A	121 (2)	C7—C6—H6C	110.1
Mn1—O5—H5B	107 (2)	S1—C6—H6C	110.1
H5A—O5—H5B	106 (2)	C7—C6—H6D	110.1
Mn1—O6—H6A	112.6 (16)	S1—C6—H6D	110.1
Mn1—O6—H6B	121.0 (19)	H6C—C6—H6D	108.4
H6A—O6—H6B	108.2 (18)	O3—C7—O2	126.11 (18)
C5—S1—C6	101.14 (9)	O3—C7—C6	118.97 (17)
O1—N1—C1	120.01 (16)	O2—C7—C6	114.92 (17)
O1—N1—C1—C2	−176.53 (18)	C1—N1—C5—S1	−179.35 (14)
C5—N1—C1—C2	1.0 (3)	C3—C4—C5—N1	0.0 (3)
N1—C1—C2—C3	0.1 (3)	C3—C4—C5—S1	177.98 (16)
C1—C2—C3—C4	−1.2 (3)	C6—S1—C5—N1	179.70 (13)
C2—C3—C4—C5	1.1 (3)	C6—S1—C5—C4	1.6 (2)
O1—N1—C5—C4	176.55 (16)	C5—S1—C6—C7	−171.02 (13)
C1—N1—C5—C4	−1.0 (3)	S1—C6—C7—O3	−1.0 (2)
O1—N1—C5—S1	−1.8 (2)	S1—C6—C7—O2	178.77 (14)

Symmetry code: (i) −x+1, −y+2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4B···O1^ii	0.84 (1)	1.90 (1)	2.726 (2)	172 (2)
O4—H4B···N1^ii	0.84 (1)	2.52 (2)	3.218 (2)	142 (2)
O5—H5B···O2^iii	0.85 (1)	1.98 (1)	2.807 (2)	164 (3)
O6—H6A···O2^iii	0.84 (1)	2.05 (1)	2.840 (2)	156 (2)
O6—H6B···O1^iv	0.84 (1)	1.88 (1)	2.717 (2)	172 (3)
O4—H4A···O3	0.84 (1)	1.86 (1)	2.702 (2)	176 (2)
O5—H5A···O2	0.84 (1)	1.85 (1)	2.683 (2)	170 (3)

Symmetry codes: (ii) −x, y+1/2, −z+1/2; (iii) −x+1, −y+1, −z+1; (iv) x, −y+3/2, z+1/2.