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In the structure of the title compound, {(C8H12N)[MnCl2(μ-Cl)(H2O)2]}n, adjacent chains of [MnCl4(H2O)2] octahedra running parallel to the c axis are connected through O—H...Cl hydrogen bonds to forms sheets perpendicular to the a axis. These sheets are separated by benzyl­methyl­ammonium cations, and an extensive network is formed via O—H...Cl hydrogen bonds within the chains, and N—H...Cl hydrogen bonds between the chains and the cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680302659X/lh6138sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680302659X/lh6138Isup2.hkl
Contains datablock I

CCDC reference: 227779

Key indicators

  • Single-crystal X-ray study
  • T = 110 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.047
  • wR factor = 0.127
  • Data-to-parameter ratio = 15.8

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 .... 2.76 PLAT331_ALERT_2_C Small Av. Phenyl C-C Dist. C10 - C15 = 1.37 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XPRESS (MacScience, 1989); cell refinement: DENZO and SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1997) and Material Studio (Accelrys, 2002); software used to prepare material for publication: PLATON (Spek, 2002).

catena-Poly[benzylmethylammonium [[diaquadichloromanganese(II)]-µ-chloro]]] top
Crystal data top
(C8H12N)[MnCl3(H2O)2]F(000) = 1304
Mr = 319.51Dx = 1.548 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ac 2abCell parameters from 12699 reflections
a = 24.959 (2) Åθ = 1.0–13.3°
b = 11.951 (1) ŵ = 1.53 mm1
c = 9.192 (2) ÅT = 110 K
V = 2741.8 (7) Å3Block, colourless
Z = 80.50 × 0.20 × 0.15 mm
Data collection top
DIP2000
diffractometer
1732 reflections with I > 2σ(I)
Radiation source: Sealed TubeRint = 0.04
Graphite monochromatorθmax = 24.8°, θmin = 1.6°
ω scansh = 3030
Absorption correction: multi-scan
(DENZO and SCALEPACK, Otwinowski & Minor, 1997)
k = 1414
Tmin = 0.520, Tmax = 0.800l = 1111
12699 measured reflections12699 standard reflections every 1440 min
2356 independent reflections intensity decay: 0.0%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.047H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.127 w = 1/[σ2(Fo2) + (0.0532P)2 + 6.9025P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max = 0.001
2356 reflectionsΔρmax = 0.51 e Å3
149 parametersΔρmin = 0.61 e Å3
4 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0082 (6)
Special details top

Experimental. X-ray crystallographic data for I were collected from a single-crystal sample, which was mounted on a loop fiber. Data were collected using a DIP 2000 diffractometer, equipped with a imaging plate area detector using the program XPress (MacScience, 1989) and normal focus sealed tube source graphite monochromated Mo—Kα radiation.

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.

Distance DIS1

12.4997 (0.0010) Mn1 - Mn1_$5

$5 = x - 0.5, y, 3.5 - z

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

4.5739 (0.0673) x - 8.1217 (0.0260) y + 6.5294 (0.0188) z = 5.9397 (0.0521)

* 0.0020 (0.0045) C10 * 0.0050 (0.0049) C11 * -0.0081 (0.0053) C12 * 0.0041 (0.0054) C13 * 0.0030 (0.0054) C14 * -0.0060 (0.0050) C15

Rms deviation of fitted atoms = 0.0051

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
Mn10.99227 (3)0.23618 (5)0.71141 (8)0.0285 (2)
Cl20.91780 (4)0.11096 (9)0.79466 (14)0.0338 (3)
Cl31.06409 (4)0.10877 (9)0.79476 (14)0.0339 (3)
Cl40.99303 (4)0.34617 (8)0.95076 (12)0.0270 (3)
N70.88703 (16)0.0020 (3)0.4966 (5)0.0391 (10)
H710.91800.01760.44650.047*
H720.89630.03850.57790.047*
C80.8630 (2)0.1078 (4)0.5437 (7)0.0527 (15)
H810.88850.14850.60520.079*
H820.85420.15330.45820.079*
H830.83030.09250.59920.079*
C90.8519 (2)0.0698 (5)0.4021 (6)0.0498 (14)
H910.87130.13960.37790.060*
H920.84460.02970.31000.060*
C100.79976 (19)0.0991 (4)0.4730 (7)0.0452 (14)
C110.7539 (2)0.0443 (6)0.4374 (8)0.0646 (18)
H110.75500.01350.36650.078*
C120.7062 (2)0.0709 (6)0.5019 (10)0.079 (2)
H120.67420.03320.47480.095*
C130.7053 (3)0.1530 (7)0.6065 (10)0.080 (2)
H130.67250.17090.65320.096*
C140.7495 (3)0.2080 (6)0.6438 (9)0.080 (2)
H140.74790.26460.71620.095*
C150.7977 (2)0.1832 (5)0.5778 (8)0.0622 (18)
H150.82920.22310.60360.075*
O50.93236 (15)0.3533 (3)0.6299 (4)0.0423 (9)
H510.927 (3)0.351 (6)0.534 (2)0.090*
H520.934 (3)0.426 (2)0.650 (8)0.090*
O61.05261 (16)0.3546 (3)0.6334 (4)0.0482 (10)
H611.060 (3)0.359 (6)0.538 (3)0.090*
H621.058 (3)0.423 (3)0.670 (7)0.090*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0253 (4)0.0174 (4)0.0430 (4)0.0008 (3)0.0003 (3)0.0019 (3)
Cl20.0298 (6)0.0275 (6)0.0441 (7)0.0102 (4)0.0003 (5)0.0013 (5)
Cl30.0291 (6)0.0261 (6)0.0466 (7)0.0120 (4)0.0023 (5)0.0018 (5)
Cl40.0299 (5)0.0149 (5)0.0364 (5)0.0021 (4)0.0014 (5)0.0013 (4)
N70.021 (2)0.039 (2)0.057 (3)0.0039 (17)0.0071 (17)0.009 (2)
C80.040 (3)0.043 (3)0.076 (4)0.004 (2)0.000 (3)0.001 (3)
C90.036 (3)0.050 (3)0.063 (4)0.002 (2)0.005 (3)0.000 (3)
C100.026 (3)0.040 (3)0.069 (4)0.000 (2)0.003 (2)0.008 (3)
C110.036 (3)0.058 (4)0.099 (5)0.005 (3)0.011 (3)0.005 (4)
C120.025 (3)0.070 (5)0.142 (8)0.006 (3)0.007 (4)0.034 (5)
C130.040 (4)0.079 (5)0.121 (7)0.026 (4)0.022 (4)0.036 (5)
C140.054 (4)0.074 (5)0.110 (6)0.031 (4)0.014 (4)0.006 (5)
C150.039 (3)0.055 (4)0.093 (5)0.008 (3)0.003 (3)0.011 (4)
O50.055 (2)0.0259 (17)0.046 (2)0.0173 (16)0.0027 (19)0.0012 (19)
O60.064 (2)0.0338 (19)0.047 (2)0.0264 (18)0.007 (2)0.0002 (19)
Geometric parameters (Å, º) top
Mn1—O52.180 (3)C9—H920.99
Mn1—O62.187 (3)C10—C111.358 (8)
Mn1—Cl32.4737 (12)C10—C151.393 (8)
Mn1—Cl22.5061 (12)C11—C121.369 (9)
Mn1—Cl42.5629 (13)C11—H110.95
Mn1—Cl4i2.5902 (13)C12—C131.375 (11)
Cl4—Mn1ii2.5902 (13)C12—H120.95
N7—C81.465 (6)C13—C141.328 (10)
N7—C91.503 (7)C13—H130.95
N7—H710.92C14—C151.379 (8)
N7—H720.92C14—H140.95
C8—H810.98C15—H150.95
C8—H820.98O5—H510.89 (2)
C8—H830.98O5—H520.89 (2)
C9—C101.497 (7)O6—H610.90 (2)
C9—H910.99O6—H620.90 (2)
O5—Mn1—O686.82 (16)C10—C9—H91109
O5—Mn1—Cl3176.70 (11)N7—C9—H91109
O6—Mn1—Cl390.05 (12)C10—C9—H92109
O5—Mn1—Cl288.82 (11)N7—C9—H92109
O6—Mn1—Cl2175.63 (12)H91—C9—H92107.8
Cl3—Mn1—Cl294.32 (4)C11—C10—C15118.9 (5)
O5—Mn1—Cl488.33 (10)C11—C10—C9121.0 (6)
O6—Mn1—Cl486.83 (11)C15—C10—C9120.2 (5)
CL3—Mn1—Cl492.55 (4)C10—C11—C12121.2 (6)
Cl2—Mn1—Cl492.84 (4)C10—C11—H11119.4
O5—Mn1—Cl4i86.05 (11)C12—C11—H11119.4
O6—Mn1—Cl4i86.41 (11)C11—C12—C13118.8 (6)
Cl3—Mn1—Cl4i92.71 (4)C11—C12—H12120.6
Cl2—Mn1—Cl4i93.49 (4)C13—C12—H12120.6
Cl4—Mn1—Cl4i171.44 (3)C14—C13—C12121.4 (6)
Mn1—CL4—Mn1ii126.81 (4)C14—C13—H13119.3
C8—N7—C9115.1 (4)C12—C13—H13119.3
C8—N7—H71108.5C13—C14—C15120.3 (7)
C9—N7—H71108.5C13—C14—H14119.9
C8—N7—H72108.5C15—C14—H14119.9
C9—N7—H72108.5C14—C15—C10119.5 (6)
H71—N7—H72107.5C14—C15—H15120.3
N7—C8—H81109.5C10—C15—H15120.3
N7—C8—H82109.5Mn1—O5—H51115 (5)
H81—C8—H82109.5Mn1—O5—H52121 (5)
N7—C8—H83109.5H51—O5—H52104 (7)
H81—C8—H83109.5Mn1—O6—H61120 (5)
H82—C8—H83109.5Mn1—O6—H62125 (5)
C10—C9—N7112.9 (5)H61—O6—H62106 (6)
O5—Mn1—Cl4—Mn1ii135.82 (11)C8—N7—C9—C1057.5 (6)
O6—Mn1—Cl4—Mn1ii137.27 (13)N7—C9—C10—C11101.3 (7)
Cl3—Mn1—Cl4—Mn1ii47.37 (7)N7—C9—C10—C1578.3 (7)
Cl2—Mn1—Cl4—Mn1ii47.09 (7)C9—C10—C15—C14179.0 (6)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N7—H71···Cl3iii0.922.513.208 (4)133
N7—H71···Cl4i0.922.783.263 (4)114
N7—H72···Cl20.922.243.149 (4)171
O5—H51···Cl2i0.89 (2)2.26 (3)3.133 (4)167 (7)
O5—H52···Cl3iv0.89 (2)2.24 (2)3.132 (4)178 (7)
O6—H61···Cl3i0.90 (2)2.27 (2)3.156 (4)169 (7)
O6—H62···Cl2iv0.90 (2)2.34 (3)3.221 (4)165 (6)
Symmetry codes: (i) x, y+1/2, z1/2; (iii) x+2, y, z+1; (iv) x+2, y+1/2, z+3/2.
 

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