A second C-centered monoclinic polymorph of poly­[[aqua­manganese(II)]-di-μ-(4-pyridyl­thio­acetato)-κ⁶O,O′:N,N:O,O′]

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.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](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

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Computing details

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']

Crystal data

[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) Å^3	0.40 × 0.20 × 0.15 mm
Z = 4

Data collection

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

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.029	All H-atom parameters refined
wR(F^2) = 0.084	w = 1/[σ^2(Fo^2) + (0.0509P)^2 + 0.9837P] where P = (Fo^2 + 2Fc^2)/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+0.001xFc^2λ^3/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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Mn1—O1w	2.1926 (18)	N1—C3	1.331 (2)
Mn1—O1	2.2724 (13)	N1—Mn1^iv	2.2546 (15)
Mn1—O1^i	2.2724 (13)	C1—C2	1.501 (2)
Mn1—O2	2.3042 (13)	C2—H2a	0.949 (9)
Mn1—O2^i	2.3042 (13)	C2—H2b	0.948 (9)
Mn1—N1^ii	2.2546 (15)	C3—C4	1.357 (2)
Mn1—N1^iii	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—Mn1^iv	121.76 (11)
O1w—Mn1—O1^i	84.89 (3)	C3—N1—Mn1^iv	121.60 (11)
O1w—Mn1—O2	141.21 (3)	O2—C1—O1	122.16 (15)
O1w—Mn1—O2^i	141.21 (3)	O2—C1—C2	120.39 (15)
O1w—Mn1—N1^ii	91.09 (4)	O1—C1—C2	117.44 (14)
O1w—Mn1—N1^iii	91.09 (4)	C1—C2—S1	115.04 (12)
O1—Mn1—O1^i	169.78 (6)	C1—C2—H2a	109.1 (11)
O1—Mn1—O2	56.46 (4)	S1—C2—H2a	113.2 (12)
O1—Mn1—O2^i	133.74 (4)	C1—C2—H2b	107.6 (13)
O1—Mn1—N1^ii	92.45 (5)	S1—C2—H2b	104.7 (12)
O1—Mn1—N1^iii	87.75 (5)	H2a—C2—H2b	106.7 (16)
O1^i—Mn1—O2	133.74 (4)	N1—C3—C4	123.61 (16)
O1^i—Mn1—O2^i	56.46 (4)	N1—C3—H3	116.0 (12)
O1^i—Mn1—N1^ii	87.75 (5)	C4—C3—H3	120.4 (12)
O1^i—Mn1—N1^iii	92.45 (5)	C3—C4—C5	119.50 (15)
O2—Mn1—O2^i	77.57 (6)	C3—C4—H4	118.9 (13)
O2—Mn1—N1^ii	87.76 (5)	C5—C4—H4	121.5 (13)
O2—Mn1—N1^iii	90.54 (5)	C6—C5—C4	117.32 (15)
O2^i—Mn1—N1^ii	90.54 (5)	C6—C5—S1	124.98 (13)
O2^i—Mn1—N1^iii	87.76 (5)	C4—C5—S1	117.69 (12)
N1^ii—Mn1—N1^iii	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)
N1^ii—Mn1—O1—C1	−85.44 (10)	O1—C1—C2—S1	158.02 (12)
N1^iii—Mn1—O1—C1	92.40 (10)	C5—S1—C2—C1	−69.73 (14)
O1^i—Mn1—O1—C1	−176.31 (9)	C7—N1—C3—C4	1.5 (3)
O2—Mn1—O1—C1	0.25 (9)	Mn1^iv—N1—C3—C4	−172.16 (14)
O2^i—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)
N1^ii—Mn1—O2—C1	94.17 (10)	C3—C4—C5—S1	174.99 (14)
N1^iii—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)
O1^i—Mn1—O2—C1	178.91 (8)	C4—C5—C6—C7	2.9 (3)
O2^i—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)	Mn1^iv—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)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1···O2^v	0.84 (2)	1.97 (2)	2.743 (2)	153 (2)

Symmetry code: (v) x, y+1, z.