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The manganese complex of the title compound, [Mn(C4H6N2)6]Br2·2H2O, is located on a crystallographic inversion centre. The anions and solvent mol­ecules form a hydrogen-bonded cluster of formulation Br2(H2O)2 with graph set R24(8).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680603741X/sg2063sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680603741X/sg2063Isup2.hkl
Contains datablock I

CCDC reference: 624980

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.023
  • wR factor = 0.060
  • Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Hooft, 1998); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.

Hexakis(N-methyl-1H-imidazole-κN3)manganese(II) dibromide dihydrate top
Crystal data top
[Mn(C4H6N2)6]Br2·2H2OF(000) = 758
Mr = 743.42Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set.
Monoclinic, P21/cDx = 1.490 Mg m3
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 8.1137 (10) ÅCell parameters from 289 reflections
b = 13.6259 (10) Åθ = 2.0–25.0°
c = 16.057 (2) ŵ = 2.85 mm1
β = 110.993 (11)°T = 150 K
V = 1657.4 (3) Å3Block, colourless
Z = 20.40 × 0.40 × 0.20 mm
Data collection top
Nonius KappaCCD area-detector
diffractometer
3820 independent reflections
Radiation source: Rotating Anode3440 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.055
Detector resolution: 18.4 pixels mm-1θmax = 27.5°, θmin = 2.0°
φ scans and ω scans with κ offseth = 1010
Absorption correction: multi-scan
(MULABS in PLATON; Spek, 2003)
k = 1717
Tmin = 0.309, Tmax = 0.568l = 2020
42360 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)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.060H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0269P)2 + 1.05P]
where P = (Fo2 + 2Fc2)/3
3820 reflections(Δ/σ)max = 0.001
196 parametersΔρmax = 0.36 e Å3
0 restraintsΔρmin = 0.40 e Å3
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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
Mn11.000000.000000.500000.0196 (1)
N10.51987 (19)0.12304 (10)0.29794 (10)0.0262 (4)
N30.76237 (18)0.04697 (10)0.38242 (9)0.0231 (4)
N111.24277 (19)0.27952 (10)0.45633 (10)0.0258 (4)
N131.16238 (18)0.13300 (10)0.48674 (10)0.0234 (4)
N210.8502 (2)0.20603 (11)0.67376 (10)0.0278 (4)
N230.90632 (19)0.08575 (11)0.59567 (10)0.0246 (4)
C20.6564 (2)0.12199 (12)0.37655 (12)0.0244 (5)
C40.6883 (2)0.00294 (12)0.30287 (12)0.0274 (5)
C50.5388 (2)0.04288 (13)0.25065 (12)0.0289 (5)
C60.3832 (3)0.19837 (16)0.26821 (15)0.0436 (7)
C121.1076 (2)0.21903 (12)0.44890 (11)0.0240 (5)
C141.3440 (2)0.13966 (14)0.52018 (13)0.0301 (5)
C151.3946 (2)0.22968 (14)0.50210 (13)0.0303 (5)
C161.2298 (3)0.38038 (13)0.42315 (16)0.0399 (7)
C220.9162 (2)0.18105 (13)0.61101 (11)0.0259 (5)
C240.8302 (3)0.04806 (14)0.65283 (13)0.0333 (6)
C250.7951 (3)0.12113 (14)0.70125 (14)0.0359 (6)
C260.8311 (3)0.30590 (15)0.70235 (15)0.0431 (7)
O10.0860 (2)0.08215 (13)0.10660 (12)0.0496 (5)
Br10.72025 (2)0.37847 (1)0.43195 (1)0.0280 (1)
H20.674000.169600.422200.0290*
H40.735300.060900.287100.0330*
H50.462500.023400.192900.0350*
H6A0.287400.182300.289500.0650*
H6B0.336700.201200.202900.0650*
H6C0.433700.262200.292200.0650*
H120.987000.236000.419900.0290*
H141.422000.088900.551200.0360*
H151.512000.253300.518100.0360*
H16A1.107300.394400.385400.0600*
H16B1.306200.388200.388200.0600*
H16C1.267300.426000.473700.0600*
H220.964400.226700.581200.0310*
H240.805800.019500.657600.0400*
H250.742900.114800.745300.0430*
H26A0.926300.347100.697500.0650*
H26B0.837400.304900.764400.0650*
H26C0.716900.332700.664200.0650*
H1A0.127 (4)0.031 (2)0.097 (2)0.0740*
H1B0.006 (4)0.089 (2)0.064 (2)0.0740*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0217 (2)0.0160 (2)0.0236 (2)0.0002 (1)0.0112 (1)0.0003 (1)
N10.0215 (7)0.0254 (7)0.0284 (8)0.0010 (5)0.0050 (6)0.0030 (6)
N30.0262 (7)0.0190 (7)0.0246 (7)0.0014 (5)0.0097 (6)0.0011 (5)
N110.0286 (7)0.0199 (7)0.0344 (8)0.0018 (6)0.0181 (6)0.0005 (6)
N130.0219 (7)0.0219 (7)0.0289 (7)0.0017 (5)0.0123 (6)0.0005 (6)
N210.0314 (8)0.0303 (8)0.0250 (7)0.0051 (6)0.0143 (6)0.0026 (6)
N230.0282 (7)0.0224 (7)0.0271 (7)0.0026 (6)0.0146 (6)0.0012 (6)
C20.0226 (8)0.0236 (8)0.0255 (8)0.0016 (6)0.0069 (7)0.0042 (6)
C40.0345 (9)0.0205 (8)0.0283 (9)0.0031 (7)0.0125 (7)0.0036 (7)
C50.0308 (9)0.0266 (9)0.0262 (9)0.0086 (7)0.0066 (7)0.0047 (7)
C60.0293 (10)0.0427 (12)0.0455 (12)0.0101 (9)0.0029 (9)0.0075 (9)
C120.0219 (8)0.0230 (8)0.0299 (8)0.0001 (6)0.0126 (7)0.0005 (7)
C140.0226 (8)0.0312 (9)0.0377 (10)0.0002 (7)0.0123 (8)0.0063 (8)
C150.0224 (8)0.0329 (10)0.0372 (10)0.0043 (7)0.0127 (7)0.0017 (8)
C160.0450 (12)0.0196 (9)0.0650 (15)0.0001 (8)0.0318 (11)0.0062 (8)
C220.0317 (9)0.0248 (8)0.0257 (8)0.0046 (7)0.0157 (7)0.0011 (7)
C240.0413 (10)0.0300 (9)0.0374 (10)0.0033 (8)0.0248 (9)0.0023 (8)
C250.0414 (11)0.0413 (11)0.0349 (10)0.0019 (8)0.0257 (9)0.0002 (8)
C260.0597 (14)0.0355 (11)0.0421 (11)0.0071 (10)0.0280 (11)0.0101 (9)
O10.0391 (9)0.0450 (9)0.0504 (10)0.0096 (7)0.0012 (7)0.0190 (8)
Br10.0248 (1)0.0221 (1)0.0352 (1)0.0009 (1)0.0085 (1)0.0044 (1)
Geometric parameters (Å, º) top
Mn1—N32.2546 (14)N23—C241.376 (3)
Mn1—N132.2949 (15)C4—C51.355 (2)
Mn1—N232.2670 (16)C14—C151.358 (3)
Mn1—N3i2.2546 (14)C24—C251.355 (3)
Mn1—N13i2.2949 (15)C2—H20.9500
Mn1—N23i2.2670 (16)C4—H40.9500
O1—H1B0.82 (3)C5—H50.9500
O1—H1A0.81 (3)C6—H6C0.9800
N1—C51.370 (2)C6—H6B0.9800
N1—C21.349 (2)C6—H6A0.9800
N1—C61.460 (3)C12—H120.9500
N3—C41.380 (2)C14—H140.9500
N3—C21.317 (2)C15—H150.9500
N11—C161.464 (2)C16—H16B0.9800
N11—C151.368 (2)C16—H16A0.9800
N11—C121.343 (2)C16—H16C0.9800
N13—C141.379 (2)C22—H220.9500
N13—C121.322 (2)C24—H240.9500
N21—C221.343 (2)C25—H250.9500
N21—C251.369 (3)C26—H26C0.9800
N21—C261.462 (3)C26—H26A0.9800
N23—C221.319 (2)C26—H26B0.9800
Br1···O1ii3.3547 (18)C22···C123.515 (2)
Br1···O1iii3.3161 (18)C26···C5ix3.434 (3)
Br1···C123.7495 (18)C26···C4ix3.535 (3)
Br1···C5ii3.6902 (19)C26···O1iii3.354 (3)
Br1···C23.5976 (17)C2···H122.9600
Br1···H15iv3.0600C2···H26Bvi2.8800
Br1···H5ii2.8300C4···H14i3.0300
Br1···H16Cv3.0500C5···H26Cvi2.8900
Br1···H223.2500C12···H26Bvi3.0100
Br1···H1Biii2.50 (3)C12···H222.7600
Br1···H25vi3.0700C15···H2x3.0900
Br1···H16Biv3.1800C22···H22.9700
Br1···H1Aii2.55 (3)H1A···Br1vii2.55 (3)
Br1···H22.8700H1B···H26Aviii2.5500
Br1···H6C3.0400H1B···Br1viii2.50 (3)
Br1···H122.9600H1B···H22viii2.5500
O1···C63.252 (3)H2···C222.9700
O1···Br1vii3.3547 (18)H2···Br12.8700
O1···Br1viii3.3160 (18)H2···C15iv3.0900
O1···C26viii3.354 (3)H4···N23i2.8600
O1···H22viii2.7600H5···Br1vii2.8300
O1···H26Aviii2.4700H6A···H24xi2.5800
O1···H6B2.6300H6B···O12.6300
N3···N233.241 (2)H6C···Br13.0400
N3···N133.289 (2)H12···Br12.9600
N3···C14i3.260 (2)H12···C22.9600
N3···N13i3.143 (2)H12···H16A2.5100
N3···N23i3.153 (2)H12···H26Bvi2.4200
N13···N33.289 (2)H14···N3i2.8200
N13···N3i3.143 (2)H14···C4i3.0300
N13···N233.224 (2)H15···H26Cx2.5800
N13···C223.355 (2)H15···Br1x3.0600
N13···N23i3.228 (2)H16A···H122.5100
N13···C24i3.348 (2)H16B···Br1x3.1800
N23···N33.241 (2)H16C···Br1v3.0500
N23···N3i3.153 (2)H22···Br13.2500
N23···C4i3.303 (2)H22···O1iii2.7600
N23···N133.224 (2)H22···H1Biii2.5500
N23···C23.409 (2)H22···C122.7600
N23···N13i3.228 (2)H22···H26A2.5900
N3···H14i2.8200H22···N132.8700
N13···H222.8700H24···N13i2.8700
N13···H24i2.8700H24···H6Axi2.5800
N23···H4i2.8600H25···Br1ix3.0700
C2···Br13.5976 (17)H26A···H1Biii2.5500
C4···C14i3.485 (3)H26A···H222.5900
C4···C26vi3.535 (3)H26A···O1iii2.4700
C5···C26vi3.434 (3)H26B···H12ix2.4200
C5···Br1vii3.6902 (19)H26B···C2ix2.8800
C6···O13.252 (3)H26B···C12ix3.0100
C12···Br13.7495 (18)H26C···C5ix2.8900
C12···C223.515 (2)H26C···H15iv2.5800
C14···C4i3.485 (3)
N3—Mn1—N1392.60 (5)N21—C22—N23112.07 (16)
N3—Mn1—N2391.57 (5)N23—C24—C25110.20 (18)
N3—Mn1—N3i180.00N21—C25—C24106.02 (19)
N3—Mn1—N13i87.40 (5)N1—C2—H2124.00
N3—Mn1—N23i88.43 (5)N3—C2—H2124.00
N13—Mn1—N2389.94 (6)C5—C4—H4125.00
N3i—Mn1—N1387.40 (5)N3—C4—H4125.00
N13—Mn1—N13i180.00N1—C5—H5127.00
N13—Mn1—N23i90.07 (6)C4—C5—H5127.00
N3i—Mn1—N2388.43 (5)N1—C6—H6B109.00
N13i—Mn1—N2390.07 (6)N1—C6—H6C110.00
N23—Mn1—N23i180.00H6A—C6—H6B109.00
N3i—Mn1—N13i92.60 (5)H6A—C6—H6C109.00
N3i—Mn1—N23i91.57 (5)H6B—C6—H6C109.00
N13i—Mn1—N23i89.94 (6)N1—C6—H6A109.00
H1A—O1—H1B105 (3)N11—C12—H12124.00
C2—N1—C6125.91 (15)N13—C12—H12124.00
C5—N1—C6127.02 (16)C15—C14—H14125.00
C2—N1—C5107.02 (15)N13—C14—H14125.00
Mn1—N3—C4126.39 (11)N11—C15—H15127.00
C2—N3—C4105.04 (14)C14—C15—H15127.00
Mn1—N3—C2128.37 (12)N11—C16—H16B109.00
C12—N11—C15107.03 (14)N11—C16—H16C109.00
C15—N11—C16126.53 (17)N11—C16—H16A109.00
C12—N11—C16126.44 (17)H16A—C16—H16C109.00
Mn1—N13—C12129.29 (12)H16B—C16—H16C109.00
C12—N13—C14104.90 (15)H16A—C16—H16B110.00
Mn1—N13—C14125.79 (12)N21—C22—H22124.00
C22—N21—C25106.96 (16)N23—C22—H22124.00
C22—N21—C26125.94 (17)C25—C24—H24125.00
C25—N21—C26126.99 (18)N23—C24—H24125.00
Mn1—N23—C22128.42 (12)N21—C25—H25127.00
Mn1—N23—C24126.81 (12)C24—C25—H25127.00
C22—N23—C24104.75 (15)N21—C26—H26B109.00
N1—C2—N3111.81 (15)N21—C26—H26C109.00
N3—C4—C5110.01 (15)N21—C26—H26A109.00
N1—C5—C4106.12 (16)H26A—C26—H26C109.00
N11—C12—N13111.97 (15)H26B—C26—H26C110.00
N13—C14—C15109.82 (16)H26A—C26—H26B109.00
N11—C15—C14106.29 (16)
N13—Mn1—N3—C270.16 (15)C2—N1—C5—C40.6 (2)
N13—Mn1—N3—C4115.84 (14)C6—N1—C5—C4176.83 (18)
N23—Mn1—N3—C219.85 (15)Mn1—N3—C2—N1175.27 (11)
N23—Mn1—N3—C4154.16 (14)C4—N3—C2—N10.3 (2)
N13i—Mn1—N3—C2109.84 (15)Mn1—N3—C4—C5175.00 (12)
N13i—Mn1—N3—C464.16 (14)C2—N3—C4—C50.1 (2)
N23i—Mn1—N3—C2160.15 (15)C15—N11—C12—N130.2 (2)
N23i—Mn1—N3—C425.84 (14)C16—N11—C12—N13179.17 (17)
N3—Mn1—N13—C1223.10 (15)C12—N11—C15—C140.4 (2)
N3—Mn1—N13—C14158.70 (15)C16—N11—C15—C14179.32 (18)
N23—Mn1—N13—C1268.47 (15)Mn1—N13—C12—N11178.46 (11)
N23—Mn1—N13—C14109.73 (15)C14—N13—C12—N110.0 (2)
N3i—Mn1—N13—C12156.90 (15)Mn1—N13—C14—C15178.29 (12)
N3i—Mn1—N13—C1421.30 (15)C12—N13—C14—C150.3 (2)
N23i—Mn1—N13—C12111.53 (15)C25—N21—C22—N230.4 (2)
N23i—Mn1—N13—C1470.27 (15)C26—N21—C22—N23175.94 (18)
N3—Mn1—N23—C2277.94 (16)C22—N21—C25—C240.3 (2)
N3—Mn1—N23—C24104.07 (17)C26—N21—C25—C24176.0 (2)
N13—Mn1—N23—C2214.65 (16)Mn1—N23—C22—N21178.73 (12)
N13—Mn1—N23—C24163.34 (17)C24—N23—C22—N210.4 (2)
N3i—Mn1—N23—C22102.06 (16)Mn1—N23—C24—C25178.58 (15)
N3i—Mn1—N23—C2475.93 (17)C22—N23—C24—C250.2 (2)
N13i—Mn1—N23—C22165.35 (16)N3—C4—C5—N10.5 (2)
N13i—Mn1—N23—C2416.66 (17)N13—C14—C15—N110.4 (2)
C5—N1—C2—N30.6 (2)N23—C24—C25—N210.1 (3)
C6—N1—C2—N3176.92 (18)
Symmetry codes: (i) x+2, y, z+1; (ii) x+1, y+1/2, z+1/2; (iii) x+1, y+1/2, z+1/2; (iv) x1, y, z; (v) x+2, y+1, z+1; (vi) x, y+1/2, z1/2; (vii) x+1, y1/2, z+1/2; (viii) x1, y+1/2, z1/2; (ix) x, y+1/2, z+1/2; (x) x+1, y, z; (xi) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···Br1vii0.81 (3)2.55 (3)3.3547 (18)175 (3)
O1—H1B···Br1viii0.82 (3)2.50 (3)3.3160 (18)176 (2)
C2—H2···Br10.952.873.5976 (17)134
C5—H5···Br1vii0.952.833.6902 (19)152
C26—H26A···O1iii0.982.473.354 (3)150
Symmetry codes: (iii) x+1, y+1/2, z+1/2; (vii) x+1, y1/2, z+1/2; (viii) x1, y+1/2, z1/2.
 

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