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The hydro­thermal reaction of manganese chloride tetrahydrate and 5,5'-(1,4-phenyl­ene)­bis(1H-tetrazole) gave the title compound, [Mn(H2O)6](C8H4N8). In the mol­ecule, the MnII atom is octahedrally coordinated by six water mol­ecules and is located on an inversion center. The centrosymmetric tetrazolate anion remains unligated and links to water via hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805001418/bv6009sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805001418/bv6009Isup2.hkl
Contains datablock I

CCDC reference: 263572

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.029
  • wR factor = 0.081
  • Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.34 PLAT702_ALERT_1_C Angle Calc 118.0(6), Rep 117.0(10), Dev.. 1.67 Sigma MN1 -O2W -H2WB 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C8 H4 N8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 2 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.

Hexaaquamanganese(II) 5,5'-(1,4-phenylene)bis-tetrazolate top
Crystal data top
H12MnO62+·C8H4N82F(000) = 386
Mr = 375.23Dx = 1.604 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4474 reflections
a = 5.0587 (3) Åθ = 2.3–28.3°
b = 13.4343 (7) ŵ = 0.89 mm1
c = 11.4989 (6) ÅT = 296 K
β = 96.149 (1)°Block, colorless
V = 776.97 (7) Å30.32 × 0.26 × 0.16 mm
Z = 2
Data collection top
Bruker SMART APEX 2000
diffractometer
1674 independent reflections
Radiation source: fine-focus sealed tube1599 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 0 pixels mm-1θmax = 27.0°, θmin = 2.3°
φ and ω scanh = 66
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 1617
Tmin = 0.763, Tmax = 0.870l = 1314
6205 measured reflections
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)] = 0.029Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0463P)2 + 0.2423P]
where P = (Fo2 + 2Fc2)/3
1674 reflections(Δ/σ)max < 0.001
130 parametersΔρmax = 0.27 e Å3
9 restraintsΔρmin = 0.21 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
Mn10.50000.00000.50000.02655 (13)
O1W0.2304 (2)0.05949 (8)0.35326 (9)0.0292 (2)
H1WA0.188 (5)0.019 (1)0.298 (1)0.043 (6)*
H1WB0.262 (4)0.1166 (8)0.327 (1)0.039 (5)*
O2W0.1917 (2)0.10825 (8)0.52315 (11)0.0339 (3)
H2WA0.256 (4)0.165 (1)0.544 (1)0.045 (6)*
H2WB0.078 (4)0.0938 (1)0.569 (1)0.055 (7)*
O3W0.3422 (2)0.1110 (1)0.6091 (1)0.0448 (3)
H3WA0.446 (3)0.141 (1)0.659 (1)0.063 (7)*
H3WB0.183 (2)0.126 (2)0.613 (2)0.084 (9)*
N10.9034 (3)0.0891 (1)0.8008 (1)0.0333 (3)
N20.7609 (3)0.1697 (1)0.7660 (1)0.0365 (3)
N30.8643 (3)0.2472 (1)0.8203 (1)0.0385 (3)
N41.0771 (3)0.2196 (1)0.8929 (1)0.0362 (3)
C11.0958 (3)0.1221 (1)0.8789 (1)0.0278 (3)
C21.3018 (3)0.0595 (1)0.9411 (1)0.0291 (3)
C31.3321 (4)0.0393 (1)0.9091 (1)0.0397 (4)
H3A1.21940.06620.84790.048*
C41.4719 (4)0.0977 (1)1.0326 (1)0.0398 (4)
H4A1.45390.16361.05510.048*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0230 (1)0.0260 (2)0.0295 (2)0.0001 (1)0.0021 (1)0.0013 (1)
O1W0.0343 (5)0.0220 (5)0.0295 (6)0.0022 (4)0.0046 (4)0.0003 (4)
O2W0.0273 (5)0.0287 (6)0.0454 (7)0.0021 (4)0.0022 (5)0.0083 (5)
O3W0.0301 (6)0.0591 (8)0.0433 (7)0.0072 (6)0.0049 (5)0.0190 (6)
N10.0363 (7)0.0248 (6)0.0361 (7)0.0037 (5)0.0088 (5)0.0050 (5)
N20.0378 (7)0.0282 (7)0.0400 (8)0.0055 (5)0.0115 (6)0.0049 (6)
N30.0409 (7)0.0251 (6)0.0455 (8)0.0056 (6)0.0129 (6)0.0042 (6)
N40.0374 (7)0.0238 (6)0.0440 (8)0.0030 (5)0.0116 (6)0.0040 (5)
C10.0307 (7)0.0229 (7)0.0289 (7)0.0002 (5)0.0010 (6)0.0021 (5)
C20.0299 (7)0.0248 (7)0.0315 (8)0.0022 (6)0.0020 (6)0.0015 (6)
C30.0447 (9)0.0281 (8)0.0420 (9)0.0040 (7)0.0161 (7)0.0077 (7)
C40.0457 (9)0.0242 (7)0.0457 (9)0.0068 (6)0.0132 (7)0.0096 (7)
Geometric parameters (Å, º) top
Mn1—O3W2.156 (1)N1—C11.328 (2)
Mn1—O3Wi2.156 (1)N1—N21.339 (1)
Mn1—O2W2.170 (1)N2—N31.295 (1)
Mn1—O2Wi2.170 (1)N3—N41.342 (2)
Mn1—O1Wi2.203 (1)N4—C11.325 (2)
Mn1—O1W2.203 (1)C1—C21.465 (2)
O1W—H1WA0.847 (9)C2—C41.384 (2)
O1W—H1WB0.845 (9)C2—C31.390 (2)
O2W—H2WA0.854 (9)C3—C4ii1.381 (2)
O2W—H2WB0.850 (9)C3—H3A0.9300
O3W—H3WA0.838 (9)C4—C3ii1.381 (2)
O3W—H3WB0.84 (1)C4—H4A0.9300
O3W—Mn1—O3Wi180.0H2WA—O2W—H2WB108 (1)
O3W—Mn1—O2W94.38 (5)Mn1—O3W—H3WA119 (1)
O3Wi—Mn1—O2W85.62 (5)Mn1—O3W—H3WB128 (2)
O3W—Mn1—O2Wi85.62 (5)H3WA—O3W—H3WB113 (1)
O3Wi—Mn1—O2Wi94.38 (5)C1—N1—N2105.3 (1)
O2W—Mn1—O2Wi180.00 (6)N3—N2—N1109.2 (1)
O3W—Mn1—O1Wi92.44 (5)N2—N3—N4109.5 (1)
O3Wi—Mn1—O1Wi87.56 (5)C1—N4—N3105.0 (1)
O2W—Mn1—O1Wi93.27 (4)N4—C1—N1110.9 (1)
O2Wi—Mn1—O1Wi86.73 (4)N4—C1—C2124.4 (1)
O3W—Mn1—O1W87.56 (5)N1—C1—C2124.7 (1)
O3Wi—Mn1—O1W92.44 (5)C4—C2—C3118.5 (1)
O2W—Mn1—O1W86.73 (4)C4—C2—C1120.6 (1)
O2Wi—Mn1—O1W93.27 (4)C3—C2—C1120.8 (1)
O1Wi—Mn1—O1W180.0C4ii—C3—C2120.5 (1)
Mn1—O1W—H1WA116 (1)C4ii—C3—H3A119.7
Mn1—O1W—H1WB118 (1)C2—C3—H3A119.7
H1WA—O1W—H1WB110 (1)C3ii—C4—C2120.9 (1)
Mn1—O2W—H2WA112 (1)C3ii—C4—H4A119.5
Mn1—O2W—H2WB117 (1)C2—C4—H4A119.5
Symmetry codes: (i) x+1, y, z+1; (ii) x+3, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3W—H3WA···N20.84 (1)1.94 (1)2.746 (2)160 (2)
O1W—H1WA···N1i0.85 (1)1.87 (1)2.706 (1)168 (2)
O2W—H2WA···N4iii0.85 (1)1.87 (1)2.720 (2)172 (2)
O1W—H1WB···N3iv0.85 (1)1.91 (1)2.721 (2)162 (1)
Symmetry codes: (i) x+1, y, z+1; (iii) x+3/2, y+1/2, z+3/2; (iv) x1/2, y1/2, z1/2.
 

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