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In the title molecular complex, [Mn(NCS)2(H2O)4]·2C5H6N2O2, the manganese(II) atom has a slightly distorted octahedral coordination, formed by four O atoms from the water mol­ecules and two N atoms from the thio­cyanate anions. The Mn complrx lies on a special position of site symmetry 2 and \overline1, and the 2-methylpyrazine-1,4-dioxide molecule is located on a mirror plane. The crystal packing is stabilized by intermolecular OH(water)...O←N hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805010664/cv6483sup1.cif
Contains datablocks I, AMPT

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805010664/cv6483Isup2.hkl
Contains datablock I

CCDC reference: 261539

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.035
  • wR factor = 0.097
  • Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - C5 .. 5.71 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N3 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C6 PLAT390_ALERT_3_C Deviating Methyl C6 X-C-H Bond Angle ...... 117.00 Deg.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 2 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

Tetra-aqua-bis(isothiocyanate)-manganese(II) bis(2-methylpyrazine-1,4-dioxide) top
Crystal data top
[Mn(NCS)2(H2O)4](C5H6N2O2)2F(000) = 510
Mr = 495.40Dx = 1.506 Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71073 Å
a = 17.027 (6) ÅCell parameters from 2372 reflections
b = 6.828 (3) Åθ = 2.6–26.9°
c = 10.126 (4) ŵ = 0.84 mm1
β = 111.844 (4)°T = 293 K
V = 1092.7 (8) Å3Prism, colorless
Z = 20.20 × 0.15 × 0.11 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
1103 independent reflections
Radiation source: fine-focus sealed tube1026 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
φ and ω scansθmax = 25.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2014
Tmin = 0.848, Tmax = 0.911k = 88
2787 measured reflectionsl = 1012
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0634P)2 + 0.3225P],
where P = (Fo2 + 2Fc2)/3
1103 reflections(Δ/σ)max < 0.001
93 parametersΔρmax = 0.47 e Å3
3 restraintsΔρmin = 0.47 e Å3
Special details top

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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.00000.00000.00000.0339 (2)
S10.30988 (5)0.00000.25895 (8)0.0470 (3)
O20.08661 (12)0.50000.2745 (2)0.0472 (5)
O10.39904 (12)0.50000.2718 (2)0.0457 (5)
O30.02988 (8)0.23135 (19)0.12391 (14)0.0425 (4)
H6B0.05670.18460.16890.064*
N30.13467 (17)0.00000.1344 (3)0.0513 (6)
N20.16342 (13)0.50000.2711 (2)0.0339 (5)
N10.32236 (14)0.50000.2712 (2)0.0332 (5)
C30.25567 (19)0.50000.1496 (3)0.0413 (6)
H10.26420.50000.06410.050*
C50.20717 (18)0.00000.1864 (3)0.0354 (6)
C60.3880 (2)0.50000.5300 (3)0.0743 (13)
H5B0.41930.38410.52360.056*
H4A0.37990.50000.61510.056*
C20.31129 (17)0.50000.3967 (3)0.0374 (6)
C10.23007 (16)0.50000.3933 (3)0.0367 (6)
H30.22130.50000.47860.044*
C40.17508 (18)0.50000.1471 (3)0.0417 (6)
H20.12900.50000.06110.050*
H7A0.01110.30800.17970.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0332 (3)0.0383 (3)0.0368 (3)0.0000.0207 (2)0.000
S10.0364 (4)0.0469 (4)0.0572 (5)0.0000.0170 (3)0.000
O20.0290 (10)0.0517 (12)0.0653 (12)0.0000.0225 (9)0.000
O10.0384 (10)0.0553 (11)0.0578 (12)0.0000.0346 (9)0.000
O30.0439 (8)0.0450 (7)0.0510 (8)0.0077 (6)0.0319 (6)0.0084 (6)
N30.0412 (14)0.0658 (17)0.0477 (14)0.0000.0174 (11)0.000
N20.0282 (10)0.0329 (10)0.0441 (11)0.0000.0175 (9)0.000
N10.0365 (11)0.0338 (10)0.0395 (11)0.0000.0259 (9)0.000
C30.0516 (16)0.0489 (14)0.0302 (12)0.0000.0232 (11)0.000
C50.0444 (16)0.0355 (12)0.0321 (12)0.0000.0209 (11)0.000
C60.0380 (17)0.148 (4)0.0363 (16)0.0000.0127 (14)0.000
C20.0338 (13)0.0513 (15)0.0310 (12)0.0000.0168 (10)0.000
C10.0362 (14)0.0484 (14)0.0327 (12)0.0000.0214 (11)0.000
C40.0418 (14)0.0481 (15)0.0328 (12)0.0000.0113 (10)0.000
Geometric parameters (Å, º) top
Mn1—N3i2.188 (3)N2—C11.332 (3)
Mn1—N32.188 (3)N2—C41.342 (3)
Mn1—O3ii2.1918 (14)N1—C31.329 (4)
Mn1—O3iii2.1918 (14)N1—C21.353 (3)
Mn1—O32.1918 (13)C3—C41.363 (4)
Mn1—O3i2.1918 (13)C3—H10.9300
S1—C51.625 (3)C6—C21.488 (4)
O2—N21.321 (3)C6—H5B0.97
O1—N11.304 (3)C6—H4A0.92
O3—H6B0.8200C2—C11.370 (4)
O3—H7A0.89C1—H30.9300
N3—C51.148 (4)C4—H20.9300
N3i—Mn1—N3180.00 (9)C1—N2—C4119.8 (2)
N3i—Mn1—O3ii93.25 (6)O1—N1—C3120.9 (2)
N3—Mn1—O3ii86.75 (6)O1—N1—C2119.1 (2)
N3i—Mn1—O3iii86.75 (6)C3—N1—C2120.1 (2)
N3—Mn1—O3iii93.25 (6)N1—C3—C4121.6 (2)
O3ii—Mn1—O3iii180.00 (6)N1—C3—H1119.2
N3i—Mn1—O393.25 (6)C4—C3—H1119.2
N3—Mn1—O386.75 (6)N3—C5—S1179.6 (2)
O3ii—Mn1—O392.23 (7)C2—C6—H5B104.9
O3iii—Mn1—O387.77 (7)C2—C6—H4A117.5
N3i—Mn1—O3i86.75 (6)H5B—C6—H4A109.8
N3—Mn1—O3i93.25 (6)N1—C2—C1117.9 (2)
O3ii—Mn1—O3i87.77 (7)N1—C2—C6118.0 (2)
O3iii—Mn1—O3i92.23 (7)C1—C2—C6124.0 (2)
O3—Mn1—O3i180.00 (8)N2—C1—C2121.8 (2)
Mn1—O3—H6B109.5N2—C1—H3119.1
Mn1—O3—H7A120C2—C1—H3119.1
H6B—O3—H7A110.2N2—C4—C3118.8 (2)
C5—N3—Mn1170.0 (2)N2—C4—H2120.6
O2—N2—C1119.1 (2)C3—C4—H2120.6
O2—N2—C4121.1 (2)
Symmetry codes: (i) x, y, z; (ii) x, y, z; (iii) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H7A···O2iv0.891.842.716 (2)170
O3—H6B···O1v0.821.962.748 (2)162
Symmetry codes: (iv) x, y+1, z; (v) x+1/2, y+1/2, z.
 

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