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The crystal structure of the title compound, [Mn(NCS)2(C7H6N4)2(H2O)2], is stabilized by O—H...N hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806056224/bv2042sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806056224/bv2042Isup2.hkl
Contains datablock I

CCDC reference: 636177

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.045
  • wR factor = 0.120
  • Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 300 Ang. PLAT230_ALERT_2_C Hirshfeld Test Diff for S2 - C2 .. 5.59 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.30 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N2 -MN1 -N1 -C1 -40.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 N1 -MN1 -N2 -C2 -143.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 15 N7 -MN1 -N3 -C3 -113.80 1.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20 N7 -MN1 -N3 -C7 54.30 1.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 26 N3 -MN1 -N7 -C10 -57.60 1.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 31 N3 -MN1 -N7 -C14 126.30 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 MN1 -N1 -C1 -S1 -18.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 34 MN1 -N2 -C2 -S2 51.00 10.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 0 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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, 1997); software used to prepare material for publication: SHELXTL.

Diaquabis[4-(3-pyridyl)-1H-1,2,4-triazole]dithiocyanatomanganese(II) top
Crystal data top
[Mn(NCS)2(C7H6N4)2(H2O)2]Z = 2
Mr = 499.45F(000) = 510
Triclinic, P1Dx = 1.599 Mg m3
a = 9.829 (3) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.150 (3) ÅCell parameters from 1555 reflections
c = 10.826 (3) Åθ = 2.8–26.1°
α = 88.111 (4)°µ = 0.88 mm1
β = 74.483 (4)°T = 294 K
γ = 85.562 (5)°Block, colourless
V = 1037.5 (5) Å30.22 × 0.20 × 0.16 mm
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
3623 independent reflections
Radiation source: fine-focus sealed tube2387 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
φ and ω scansθmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 119
Tmin = 0.820, Tmax = 0.873k = 1112
5268 measured reflectionsl = 1212
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.121H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0568P)2]
where P = (Fo2 + 2Fc2)/3
3623 reflections(Δ/σ)max = 0.001
292 parametersΔρmax = 0.51 e Å3
18 restraintsΔρmin = 0.34 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
Mn10.24682 (5)0.76361 (5)0.27153 (5)0.0340 (2)
S10.61093 (13)0.70671 (12)0.49430 (12)0.0624 (4)
S20.14576 (11)0.78390 (11)0.07262 (11)0.0516 (3)
O10.1819 (3)0.9662 (3)0.3371 (2)0.0431 (7)
H1A0.195 (4)0.978 (4)0.409 (3)0.065*
H1B0.097 (3)0.997 (4)0.336 (4)0.065*
O20.3228 (3)0.5648 (3)0.1925 (2)0.0399 (7)
H2A0.299 (3)0.564 (4)0.122 (3)0.060*
H2B0.408 (3)0.538 (4)0.181 (3)0.060*
N10.4358 (3)0.7744 (3)0.3357 (3)0.0447 (8)
N20.0580 (3)0.7475 (3)0.2082 (3)0.0433 (8)
N30.3618 (3)0.8357 (3)0.0658 (3)0.0346 (7)
N40.2711 (3)0.9197 (3)0.2351 (3)0.0331 (7)
N50.0902 (3)0.9471 (3)0.3160 (3)0.0424 (8)
N60.2082 (4)0.9795 (3)0.4084 (3)0.0496 (9)
N70.1255 (3)0.6827 (3)0.4736 (3)0.0341 (7)
N80.2070 (3)0.5675 (3)0.7716 (3)0.0310 (7)
N90.3848 (3)0.5123 (3)0.8514 (3)0.0444 (8)
N100.2674 (3)0.5433 (3)0.9516 (3)0.0394 (8)
C10.5108 (4)0.7472 (4)0.3999 (4)0.0384 (9)
C20.0288 (4)0.7629 (3)0.1537 (3)0.0335 (9)
C30.5021 (4)0.8180 (4)0.0241 (3)0.0402 (9)
H30.55310.79200.08290.048*
C40.5741 (4)0.8363 (4)0.1007 (4)0.0481 (11)
H40.67240.82550.12580.058*
C50.4994 (4)0.8710 (4)0.1893 (3)0.0437 (10)
H50.54600.88240.27540.052*
C60.3560 (4)0.8884 (3)0.1476 (3)0.0302 (8)
C70.2908 (4)0.8734 (3)0.0198 (3)0.0333 (9)
H70.19310.89010.00830.040*
C80.1300 (4)0.9123 (4)0.2144 (3)0.0399 (9)
H80.06970.88580.13740.048*
C90.3131 (4)0.9622 (4)0.3576 (3)0.0498 (11)
H90.40620.97710.40040.060*
C100.0141 (4)0.6823 (4)0.5078 (3)0.0410 (10)
H100.06350.71080.44860.049*
C110.0891 (4)0.6415 (4)0.6270 (4)0.0452 (10)
H110.18730.64230.64700.054*
C120.0190 (4)0.5997 (4)0.7167 (3)0.0396 (9)
H120.06770.57060.79760.048*
C130.1256 (4)0.6026 (3)0.6824 (3)0.0286 (8)
C140.1949 (4)0.6427 (3)0.5607 (3)0.0322 (8)
H140.29310.64200.53820.039*
C150.1648 (4)0.5752 (3)0.9012 (3)0.0371 (9)
H150.07300.60050.94780.045*
C160.3451 (4)0.5287 (4)0.7469 (4)0.0443 (10)
H160.40480.51530.66510.053*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0259 (3)0.0530 (4)0.0250 (3)0.0026 (3)0.0118 (2)0.0043 (2)
S10.0573 (8)0.0828 (9)0.0623 (8)0.0031 (6)0.0447 (6)0.0016 (6)
S20.0364 (6)0.0698 (8)0.0573 (7)0.0087 (5)0.0300 (5)0.0104 (6)
O10.0401 (16)0.0592 (18)0.0332 (15)0.0073 (14)0.0182 (13)0.0008 (13)
O20.0318 (15)0.0593 (18)0.0304 (15)0.0062 (13)0.0140 (12)0.0001 (13)
N10.0340 (19)0.068 (2)0.0362 (19)0.0012 (17)0.0170 (16)0.0018 (16)
N20.0321 (19)0.068 (2)0.0323 (18)0.0015 (16)0.0136 (15)0.0005 (16)
N30.0333 (18)0.0466 (19)0.0271 (16)0.0033 (15)0.0144 (13)0.0061 (13)
N40.0353 (18)0.0351 (18)0.0317 (17)0.0001 (14)0.0146 (14)0.0029 (13)
N50.049 (2)0.045 (2)0.041 (2)0.0085 (16)0.0274 (17)0.0056 (15)
N60.057 (2)0.061 (2)0.036 (2)0.0027 (19)0.0236 (18)0.0093 (17)
N70.0330 (18)0.0433 (19)0.0286 (17)0.0019 (14)0.0144 (14)0.0031 (13)
N80.0298 (17)0.0392 (18)0.0236 (16)0.0070 (14)0.0092 (13)0.0012 (13)
N90.039 (2)0.062 (2)0.0360 (19)0.0111 (16)0.0189 (16)0.0027 (16)
N100.043 (2)0.050 (2)0.0274 (17)0.0061 (16)0.0155 (15)0.0010 (14)
C10.030 (2)0.048 (2)0.040 (2)0.0015 (18)0.0128 (18)0.0030 (18)
C20.027 (2)0.041 (2)0.029 (2)0.0025 (17)0.0036 (17)0.0057 (16)
C30.034 (2)0.059 (3)0.031 (2)0.0031 (19)0.0158 (17)0.0028 (18)
C40.026 (2)0.079 (3)0.038 (2)0.003 (2)0.0087 (18)0.001 (2)
C50.035 (2)0.069 (3)0.028 (2)0.002 (2)0.0111 (17)0.0029 (19)
C60.033 (2)0.035 (2)0.027 (2)0.0011 (16)0.0143 (16)0.0012 (15)
C70.027 (2)0.042 (2)0.031 (2)0.0007 (17)0.0085 (16)0.0054 (16)
C80.037 (2)0.053 (3)0.032 (2)0.0029 (19)0.0148 (17)0.0016 (18)
C90.048 (3)0.074 (3)0.030 (2)0.007 (2)0.0163 (19)0.016 (2)
C100.029 (2)0.065 (3)0.032 (2)0.0024 (19)0.0139 (17)0.0080 (19)
C110.031 (2)0.068 (3)0.040 (2)0.003 (2)0.0143 (18)0.007 (2)
C120.030 (2)0.063 (3)0.027 (2)0.0069 (19)0.0087 (16)0.0087 (18)
C130.031 (2)0.030 (2)0.028 (2)0.0033 (16)0.0150 (16)0.0015 (15)
C140.0250 (19)0.043 (2)0.029 (2)0.0024 (16)0.0085 (15)0.0013 (16)
C150.036 (2)0.047 (2)0.029 (2)0.0043 (18)0.0099 (17)0.0009 (17)
C160.035 (2)0.062 (3)0.035 (2)0.009 (2)0.0133 (18)0.0002 (19)
Geometric parameters (Å, º) top
Mn1—N12.161 (3)N8—C151.355 (4)
Mn1—N22.162 (3)N8—C131.431 (4)
Mn1—O12.189 (3)N9—C161.293 (4)
Mn1—O22.214 (3)N9—N101.380 (4)
Mn1—N32.334 (3)N10—C151.285 (4)
Mn1—N72.349 (3)C3—C41.362 (5)
S1—C11.622 (4)C3—H30.9300
S2—C21.621 (4)C4—C51.377 (5)
O1—H1A0.84 (2)C4—H40.9300
O1—H1B0.87 (2)C5—C61.359 (5)
O2—H2A0.86 (2)C5—H50.9300
O2—H2B0.84 (2)C6—C71.369 (4)
N1—C11.154 (4)C7—H70.9300
N2—C21.158 (4)C8—H80.9300
N3—C31.331 (4)C9—H90.9300
N3—C71.332 (4)C10—C111.372 (5)
N4—C91.346 (4)C10—H100.9300
N4—C81.351 (5)C11—C121.372 (5)
N4—C61.435 (4)C11—H110.9300
N5—C81.292 (4)C12—C131.372 (5)
N5—N61.368 (4)C12—H120.9300
N6—C91.290 (5)C13—C141.375 (5)
N7—C101.322 (4)C14—H140.9300
N7—C141.340 (4)C15—H150.9300
N8—C161.341 (4)C16—H160.9300
N1—Mn1—N2178.56 (12)N3—C3—H3118.6
N1—Mn1—O188.72 (11)C4—C3—H3118.6
N2—Mn1—O192.56 (11)C3—C4—C5119.1 (4)
N1—Mn1—O290.56 (11)C3—C4—H4120.4
N2—Mn1—O288.21 (11)C5—C4—H4120.4
O1—Mn1—O2175.83 (9)C6—C5—C4118.3 (3)
N1—Mn1—N391.60 (11)C6—C5—H5120.8
N2—Mn1—N389.02 (11)C4—C5—H5120.8
O1—Mn1—N392.17 (10)C5—C6—C7119.5 (3)
O2—Mn1—N383.74 (10)C5—C6—N4121.4 (3)
N1—Mn1—N790.68 (11)C7—C6—N4119.1 (3)
N2—Mn1—N788.65 (11)N3—C7—C6122.5 (3)
O1—Mn1—N789.94 (10)N3—C7—H7118.7
O2—Mn1—N794.18 (10)C6—C7—H7118.7
N3—Mn1—N7176.93 (10)N5—C8—N4110.9 (3)
Mn1—O1—H1A112 (3)N5—C8—H8124.5
Mn1—O1—H1B117 (3)N4—C8—H8124.5
H1A—O1—H1B110 (3)N6—C9—N4111.7 (4)
Mn1—O2—H2A104 (2)N6—C9—H9124.2
Mn1—O2—H2B120 (3)N4—C9—H9124.2
H2A—O2—H2B111 (3)N7—C10—C11122.9 (3)
C1—N1—Mn1155.3 (3)N7—C10—H10118.6
C2—N2—Mn1163.3 (3)C11—C10—H10118.6
C3—N3—C7117.6 (3)C12—C11—C10119.8 (4)
C3—N3—Mn1119.7 (2)C12—C11—H11120.1
C7—N3—Mn1121.7 (2)C10—C11—H11120.1
C9—N4—C8103.6 (3)C13—C12—C11117.5 (3)
C9—N4—C6128.2 (3)C13—C12—H12121.3
C8—N4—C6128.2 (3)C11—C12—H12121.3
C8—N5—N6107.3 (3)C12—C13—C14119.9 (3)
C9—N6—N5106.6 (3)C12—C13—N8121.5 (3)
C10—N7—C14117.7 (3)C14—C13—N8118.6 (3)
C10—N7—Mn1121.2 (2)N7—C14—C13122.2 (3)
C14—N7—Mn1121.0 (2)N7—C14—H14118.9
C16—N8—C15103.6 (3)C13—C14—H14118.9
C16—N8—C13128.3 (3)N10—C15—N8111.7 (3)
C15—N8—C13127.9 (3)N10—C15—H15124.2
C16—N9—N10106.9 (3)N8—C15—H15124.2
C15—N10—N9106.4 (3)N9—C16—N8111.4 (3)
N1—C1—S1177.8 (4)N9—C16—H16124.3
N2—C2—S2177.9 (3)N8—C16—H16124.3
N3—C3—C4122.9 (3)
N2—Mn1—N1—C140 (5)C3—C4—C5—C61.3 (6)
O1—Mn1—N1—C1112.4 (7)C4—C5—C6—C71.2 (6)
O2—Mn1—N1—C171.7 (7)C4—C5—C6—N4177.6 (3)
N3—Mn1—N1—C1155.5 (7)C9—N4—C6—C514.7 (6)
N7—Mn1—N1—C122.5 (7)C8—N4—C6—C5164.5 (4)
N1—Mn1—N2—C2143 (4)C9—N4—C6—C7166.5 (4)
O1—Mn1—N2—C264.4 (10)C8—N4—C6—C714.3 (5)
O2—Mn1—N2—C2111.4 (10)C3—N3—C7—C62.9 (5)
N3—Mn1—N2—C227.7 (10)Mn1—N3—C7—C6165.5 (3)
N7—Mn1—N2—C2154.3 (10)C5—C6—C7—N33.4 (6)
N1—Mn1—N3—C324.1 (3)N4—C6—C7—N3175.4 (3)
N2—Mn1—N3—C3154.6 (3)N6—N5—C8—N40.2 (4)
O1—Mn1—N3—C3112.9 (3)C9—N4—C8—N50.1 (4)
O2—Mn1—N3—C366.3 (3)C6—N4—C8—N5179.2 (3)
N7—Mn1—N3—C3113.8 (18)N5—N6—C9—N40.1 (5)
N1—Mn1—N3—C7167.8 (3)C8—N4—C9—N60.0 (4)
N2—Mn1—N3—C713.5 (3)C6—N4—C9—N6179.4 (3)
O1—Mn1—N3—C779.0 (3)C14—N7—C10—C110.7 (6)
O2—Mn1—N3—C7101.9 (3)Mn1—N7—C10—C11176.9 (3)
N7—Mn1—N3—C754.3 (19)N7—C10—C11—C120.4 (6)
C8—N5—N6—C90.2 (4)C10—C11—C12—C130.9 (6)
N1—Mn1—N7—C10164.4 (3)C11—C12—C13—C141.8 (5)
N2—Mn1—N7—C1016.9 (3)C11—C12—C13—N8176.7 (3)
O1—Mn1—N7—C1075.7 (3)C16—N8—C13—C12159.0 (4)
O2—Mn1—N7—C10105.0 (3)C15—N8—C13—C1226.4 (5)
N3—Mn1—N7—C1057.6 (19)C16—N8—C13—C1422.5 (5)
N1—Mn1—N7—C1411.6 (3)C15—N8—C13—C14152.1 (3)
N2—Mn1—N7—C14167.1 (3)C10—N7—C14—C130.3 (5)
O1—Mn1—N7—C14100.3 (3)Mn1—N7—C14—C13175.9 (2)
O2—Mn1—N7—C1479.0 (3)C12—C13—C14—N71.6 (5)
N3—Mn1—N7—C14126.3 (17)N8—C13—C14—N7177.0 (3)
C16—N9—N10—C150.5 (4)N9—N10—C15—N80.1 (4)
Mn1—N1—C1—S118 (10)C16—N8—C15—N100.4 (4)
Mn1—N2—C2—S251 (10)C13—N8—C15—N10176.0 (3)
C7—N3—C3—C40.2 (6)N10—N9—C16—N80.8 (4)
Mn1—N3—C3—C4168.4 (3)C15—N8—C16—N90.7 (4)
N3—C3—C4—C51.9 (6)C13—N8—C16—N9176.3 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···N6i0.84 (2)2.02 (2)2.843 (4)171 (4)
O1—H1B···N5ii0.87 (2)1.95 (2)2.816 (4)174 (4)
O2—H2A···N10iii0.86 (2)1.97 (2)2.821 (4)171 (3)
O2—H2B···N9iv0.84 (2)2.00 (2)2.836 (4)176 (4)
Symmetry codes: (i) x, y, z+1; (ii) x, y+2, z; (iii) x, y, z1; (iv) x+1, y+1, z+1.
 

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