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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
CCDC reference: 624980
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (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
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-1
H-imidazole-
κN3)manganese(II)
dibromide dihydrate
top
Crystal data top
[Mn(C4H6N2)6]Br2·2H2O | F(000) = 758 |
Mr = 743.42 | Quoted _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/c | Dx = 1.490 Mg m−3 |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 8.1137 (10) Å | Cell parameters from 289 reflections |
b = 13.6259 (10) Å | θ = 2.0–25.0° |
c = 16.057 (2) Å | µ = 2.85 mm−1 |
β = 110.993 (11)° | T = 150 K |
V = 1657.4 (3) Å3 | Block, colourless |
Z = 2 | 0.40 × 0.40 × 0.20 mm |
Data collection top
Nonius KappaCCD area-detector diffractometer | 3820 independent reflections |
Radiation source: Rotating Anode | 3440 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.055 |
Detector resolution: 18.4 pixels mm-1 | θmax = 27.5°, θmin = 2.0° |
φ scans and ω scans with κ offset | h = −10→10 |
Absorption correction: multi-scan (MULABS in PLATON; Spek, 2003) | k = −17→17 |
Tmin = 0.309, Tmax = 0.568 | l = −20→20 |
42360 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.060 | H 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 parameters | Δρmax = 0.36 e Å−3 |
0 restraints | Δρmin = −0.40 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Mn1 | 1.00000 | 0.00000 | 0.50000 | 0.0196 (1) | |
N1 | 0.51987 (19) | 0.12304 (10) | 0.29794 (10) | 0.0262 (4) | |
N3 | 0.76237 (18) | 0.04697 (10) | 0.38242 (9) | 0.0231 (4) | |
N11 | 1.24277 (19) | 0.27952 (10) | 0.45633 (10) | 0.0258 (4) | |
N13 | 1.16238 (18) | 0.13300 (10) | 0.48674 (10) | 0.0234 (4) | |
N21 | 0.8502 (2) | 0.20603 (11) | 0.67376 (10) | 0.0278 (4) | |
N23 | 0.90632 (19) | 0.08575 (11) | 0.59567 (10) | 0.0246 (4) | |
C2 | 0.6564 (2) | 0.12199 (12) | 0.37655 (12) | 0.0244 (5) | |
C4 | 0.6883 (2) | −0.00294 (12) | 0.30287 (12) | 0.0274 (5) | |
C5 | 0.5388 (2) | 0.04288 (13) | 0.25065 (12) | 0.0289 (5) | |
C6 | 0.3832 (3) | 0.19837 (16) | 0.26821 (15) | 0.0436 (7) | |
C12 | 1.1076 (2) | 0.21903 (12) | 0.44890 (11) | 0.0240 (5) | |
C14 | 1.3440 (2) | 0.13966 (14) | 0.52018 (13) | 0.0301 (5) | |
C15 | 1.3946 (2) | 0.22968 (14) | 0.50210 (13) | 0.0303 (5) | |
C16 | 1.2298 (3) | 0.38038 (13) | 0.42315 (16) | 0.0399 (7) | |
C22 | 0.9162 (2) | 0.18105 (13) | 0.61101 (11) | 0.0259 (5) | |
C24 | 0.8302 (3) | 0.04806 (14) | 0.65283 (13) | 0.0333 (6) | |
C25 | 0.7951 (3) | 0.12113 (14) | 0.70125 (14) | 0.0359 (6) | |
C26 | 0.8311 (3) | 0.30590 (15) | 0.70235 (15) | 0.0431 (7) | |
O1 | 0.0860 (2) | 0.08215 (13) | 0.10660 (12) | 0.0496 (5) | |
Br1 | 0.72025 (2) | 0.37847 (1) | 0.43195 (1) | 0.0280 (1) | |
H2 | 0.67400 | 0.16960 | 0.42220 | 0.0290* | |
H4 | 0.73530 | −0.06090 | 0.28710 | 0.0330* | |
H5 | 0.46250 | 0.02340 | 0.19290 | 0.0350* | |
H6A | 0.28740 | 0.18230 | 0.28950 | 0.0650* | |
H6B | 0.33670 | 0.20120 | 0.20290 | 0.0650* | |
H6C | 0.43370 | 0.26220 | 0.29220 | 0.0650* | |
H12 | 0.98700 | 0.23600 | 0.41990 | 0.0290* | |
H14 | 1.42200 | 0.08890 | 0.55120 | 0.0360* | |
H15 | 1.51200 | 0.25330 | 0.51810 | 0.0360* | |
H16A | 1.10730 | 0.39440 | 0.38540 | 0.0600* | |
H16B | 1.30620 | 0.38820 | 0.38820 | 0.0600* | |
H16C | 1.26730 | 0.42600 | 0.47370 | 0.0600* | |
H22 | 0.96440 | 0.22670 | 0.58120 | 0.0310* | |
H24 | 0.80580 | −0.01950 | 0.65760 | 0.0400* | |
H25 | 0.74290 | 0.11480 | 0.74530 | 0.0430* | |
H26A | 0.92630 | 0.34710 | 0.69750 | 0.0650* | |
H26B | 0.83740 | 0.30490 | 0.76440 | 0.0650* | |
H26C | 0.71690 | 0.33270 | 0.66420 | 0.0650* | |
H1A | 0.127 (4) | 0.031 (2) | 0.097 (2) | 0.0740* | |
H1B | −0.006 (4) | 0.089 (2) | 0.064 (2) | 0.0740* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0217 (2) | 0.0160 (2) | 0.0236 (2) | 0.0002 (1) | 0.0112 (1) | 0.0003 (1) |
N1 | 0.0215 (7) | 0.0254 (7) | 0.0284 (8) | −0.0010 (5) | 0.0050 (6) | −0.0030 (6) |
N3 | 0.0262 (7) | 0.0190 (7) | 0.0246 (7) | −0.0014 (5) | 0.0097 (6) | −0.0011 (5) |
N11 | 0.0286 (7) | 0.0199 (7) | 0.0344 (8) | −0.0018 (6) | 0.0181 (6) | −0.0005 (6) |
N13 | 0.0219 (7) | 0.0219 (7) | 0.0289 (7) | −0.0017 (5) | 0.0123 (6) | 0.0005 (6) |
N21 | 0.0314 (8) | 0.0303 (8) | 0.0250 (7) | 0.0051 (6) | 0.0143 (6) | −0.0026 (6) |
N23 | 0.0282 (7) | 0.0224 (7) | 0.0271 (7) | 0.0026 (6) | 0.0146 (6) | 0.0012 (6) |
C2 | 0.0226 (8) | 0.0236 (8) | 0.0255 (8) | −0.0016 (6) | 0.0069 (7) | −0.0042 (6) |
C4 | 0.0345 (9) | 0.0205 (8) | 0.0283 (9) | −0.0031 (7) | 0.0125 (7) | −0.0036 (7) |
C5 | 0.0308 (9) | 0.0266 (9) | 0.0262 (9) | −0.0086 (7) | 0.0066 (7) | −0.0047 (7) |
C6 | 0.0293 (10) | 0.0427 (12) | 0.0455 (12) | 0.0101 (9) | −0.0029 (9) | −0.0075 (9) |
C12 | 0.0219 (8) | 0.0230 (8) | 0.0299 (8) | 0.0001 (6) | 0.0126 (7) | 0.0005 (7) |
C14 | 0.0226 (8) | 0.0312 (9) | 0.0377 (10) | 0.0002 (7) | 0.0123 (8) | 0.0063 (8) |
C15 | 0.0224 (8) | 0.0329 (10) | 0.0372 (10) | −0.0043 (7) | 0.0127 (7) | 0.0017 (8) |
C16 | 0.0450 (12) | 0.0196 (9) | 0.0650 (15) | 0.0001 (8) | 0.0318 (11) | 0.0062 (8) |
C22 | 0.0317 (9) | 0.0248 (8) | 0.0257 (8) | 0.0046 (7) | 0.0157 (7) | 0.0011 (7) |
C24 | 0.0413 (10) | 0.0300 (9) | 0.0374 (10) | −0.0033 (8) | 0.0248 (9) | 0.0023 (8) |
C25 | 0.0414 (11) | 0.0413 (11) | 0.0349 (10) | −0.0019 (8) | 0.0257 (9) | −0.0002 (8) |
C26 | 0.0597 (14) | 0.0355 (11) | 0.0421 (11) | 0.0071 (10) | 0.0280 (11) | −0.0101 (9) |
O1 | 0.0391 (9) | 0.0450 (9) | 0.0504 (10) | 0.0096 (7) | −0.0012 (7) | −0.0190 (8) |
Br1 | 0.0248 (1) | 0.0221 (1) | 0.0352 (1) | −0.0009 (1) | 0.0085 (1) | 0.0044 (1) |
Geometric parameters (Å, º) top
Mn1—N3 | 2.2546 (14) | N23—C24 | 1.376 (3) |
Mn1—N13 | 2.2949 (15) | C4—C5 | 1.355 (2) |
Mn1—N23 | 2.2670 (16) | C14—C15 | 1.358 (3) |
Mn1—N3i | 2.2546 (14) | C24—C25 | 1.355 (3) |
Mn1—N13i | 2.2949 (15) | C2—H2 | 0.9500 |
Mn1—N23i | 2.2670 (16) | C4—H4 | 0.9500 |
O1—H1B | 0.82 (3) | C5—H5 | 0.9500 |
O1—H1A | 0.81 (3) | C6—H6C | 0.9800 |
N1—C5 | 1.370 (2) | C6—H6B | 0.9800 |
N1—C2 | 1.349 (2) | C6—H6A | 0.9800 |
N1—C6 | 1.460 (3) | C12—H12 | 0.9500 |
N3—C4 | 1.380 (2) | C14—H14 | 0.9500 |
N3—C2 | 1.317 (2) | C15—H15 | 0.9500 |
N11—C16 | 1.464 (2) | C16—H16B | 0.9800 |
N11—C15 | 1.368 (2) | C16—H16A | 0.9800 |
N11—C12 | 1.343 (2) | C16—H16C | 0.9800 |
N13—C14 | 1.379 (2) | C22—H22 | 0.9500 |
N13—C12 | 1.322 (2) | C24—H24 | 0.9500 |
N21—C22 | 1.343 (2) | C25—H25 | 0.9500 |
N21—C25 | 1.369 (3) | C26—H26C | 0.9800 |
N21—C26 | 1.462 (3) | C26—H26A | 0.9800 |
N23—C22 | 1.319 (2) | C26—H26B | 0.9800 |
| | | |
Br1···O1ii | 3.3547 (18) | C22···C12 | 3.515 (2) |
Br1···O1iii | 3.3161 (18) | C26···C5ix | 3.434 (3) |
Br1···C12 | 3.7495 (18) | C26···C4ix | 3.535 (3) |
Br1···C5ii | 3.6902 (19) | C26···O1iii | 3.354 (3) |
Br1···C2 | 3.5976 (17) | C2···H12 | 2.9600 |
Br1···H15iv | 3.0600 | C2···H26Bvi | 2.8800 |
Br1···H5ii | 2.8300 | C4···H14i | 3.0300 |
Br1···H16Cv | 3.0500 | C5···H26Cvi | 2.8900 |
Br1···H22 | 3.2500 | C12···H26Bvi | 3.0100 |
Br1···H1Biii | 2.50 (3) | C12···H22 | 2.7600 |
Br1···H25vi | 3.0700 | C15···H2x | 3.0900 |
Br1···H16Biv | 3.1800 | C22···H2 | 2.9700 |
Br1···H1Aii | 2.55 (3) | H1A···Br1vii | 2.55 (3) |
Br1···H2 | 2.8700 | H1B···H26Aviii | 2.5500 |
Br1···H6C | 3.0400 | H1B···Br1viii | 2.50 (3) |
Br1···H12 | 2.9600 | H1B···H22viii | 2.5500 |
O1···C6 | 3.252 (3) | H2···C22 | 2.9700 |
O1···Br1vii | 3.3547 (18) | H2···Br1 | 2.8700 |
O1···Br1viii | 3.3160 (18) | H2···C15iv | 3.0900 |
O1···C26viii | 3.354 (3) | H4···N23i | 2.8600 |
O1···H22viii | 2.7600 | H5···Br1vii | 2.8300 |
O1···H26Aviii | 2.4700 | H6A···H24xi | 2.5800 |
O1···H6B | 2.6300 | H6B···O1 | 2.6300 |
N3···N23 | 3.241 (2) | H6C···Br1 | 3.0400 |
N3···N13 | 3.289 (2) | H12···Br1 | 2.9600 |
N3···C14i | 3.260 (2) | H12···C2 | 2.9600 |
N3···N13i | 3.143 (2) | H12···H16A | 2.5100 |
N3···N23i | 3.153 (2) | H12···H26Bvi | 2.4200 |
N13···N3 | 3.289 (2) | H14···N3i | 2.8200 |
N13···N3i | 3.143 (2) | H14···C4i | 3.0300 |
N13···N23 | 3.224 (2) | H15···H26Cx | 2.5800 |
N13···C22 | 3.355 (2) | H15···Br1x | 3.0600 |
N13···N23i | 3.228 (2) | H16A···H12 | 2.5100 |
N13···C24i | 3.348 (2) | H16B···Br1x | 3.1800 |
N23···N3 | 3.241 (2) | H16C···Br1v | 3.0500 |
N23···N3i | 3.153 (2) | H22···Br1 | 3.2500 |
N23···C4i | 3.303 (2) | H22···O1iii | 2.7600 |
N23···N13 | 3.224 (2) | H22···H1Biii | 2.5500 |
N23···C2 | 3.409 (2) | H22···C12 | 2.7600 |
N23···N13i | 3.228 (2) | H22···H26A | 2.5900 |
N3···H14i | 2.8200 | H22···N13 | 2.8700 |
N13···H22 | 2.8700 | H24···N13i | 2.8700 |
N13···H24i | 2.8700 | H24···H6Axi | 2.5800 |
N23···H4i | 2.8600 | H25···Br1ix | 3.0700 |
C2···Br1 | 3.5976 (17) | H26A···H1Biii | 2.5500 |
C4···C14i | 3.485 (3) | H26A···H22 | 2.5900 |
C4···C26vi | 3.535 (3) | H26A···O1iii | 2.4700 |
C5···C26vi | 3.434 (3) | H26B···H12ix | 2.4200 |
C5···Br1vii | 3.6902 (19) | H26B···C2ix | 2.8800 |
C6···O1 | 3.252 (3) | H26B···C12ix | 3.0100 |
C12···Br1 | 3.7495 (18) | H26C···C5ix | 2.8900 |
C12···C22 | 3.515 (2) | H26C···H15iv | 2.5800 |
C14···C4i | 3.485 (3) | | |
| | | |
N3—Mn1—N13 | 92.60 (5) | N21—C22—N23 | 112.07 (16) |
N3—Mn1—N23 | 91.57 (5) | N23—C24—C25 | 110.20 (18) |
N3—Mn1—N3i | 180.00 | N21—C25—C24 | 106.02 (19) |
N3—Mn1—N13i | 87.40 (5) | N1—C2—H2 | 124.00 |
N3—Mn1—N23i | 88.43 (5) | N3—C2—H2 | 124.00 |
N13—Mn1—N23 | 89.94 (6) | C5—C4—H4 | 125.00 |
N3i—Mn1—N13 | 87.40 (5) | N3—C4—H4 | 125.00 |
N13—Mn1—N13i | 180.00 | N1—C5—H5 | 127.00 |
N13—Mn1—N23i | 90.07 (6) | C4—C5—H5 | 127.00 |
N3i—Mn1—N23 | 88.43 (5) | N1—C6—H6B | 109.00 |
N13i—Mn1—N23 | 90.07 (6) | N1—C6—H6C | 110.00 |
N23—Mn1—N23i | 180.00 | H6A—C6—H6B | 109.00 |
N3i—Mn1—N13i | 92.60 (5) | H6A—C6—H6C | 109.00 |
N3i—Mn1—N23i | 91.57 (5) | H6B—C6—H6C | 109.00 |
N13i—Mn1—N23i | 89.94 (6) | N1—C6—H6A | 109.00 |
H1A—O1—H1B | 105 (3) | N11—C12—H12 | 124.00 |
C2—N1—C6 | 125.91 (15) | N13—C12—H12 | 124.00 |
C5—N1—C6 | 127.02 (16) | C15—C14—H14 | 125.00 |
C2—N1—C5 | 107.02 (15) | N13—C14—H14 | 125.00 |
Mn1—N3—C4 | 126.39 (11) | N11—C15—H15 | 127.00 |
C2—N3—C4 | 105.04 (14) | C14—C15—H15 | 127.00 |
Mn1—N3—C2 | 128.37 (12) | N11—C16—H16B | 109.00 |
C12—N11—C15 | 107.03 (14) | N11—C16—H16C | 109.00 |
C15—N11—C16 | 126.53 (17) | N11—C16—H16A | 109.00 |
C12—N11—C16 | 126.44 (17) | H16A—C16—H16C | 109.00 |
Mn1—N13—C12 | 129.29 (12) | H16B—C16—H16C | 109.00 |
C12—N13—C14 | 104.90 (15) | H16A—C16—H16B | 110.00 |
Mn1—N13—C14 | 125.79 (12) | N21—C22—H22 | 124.00 |
C22—N21—C25 | 106.96 (16) | N23—C22—H22 | 124.00 |
C22—N21—C26 | 125.94 (17) | C25—C24—H24 | 125.00 |
C25—N21—C26 | 126.99 (18) | N23—C24—H24 | 125.00 |
Mn1—N23—C22 | 128.42 (12) | N21—C25—H25 | 127.00 |
Mn1—N23—C24 | 126.81 (12) | C24—C25—H25 | 127.00 |
C22—N23—C24 | 104.75 (15) | N21—C26—H26B | 109.00 |
N1—C2—N3 | 111.81 (15) | N21—C26—H26C | 109.00 |
N3—C4—C5 | 110.01 (15) | N21—C26—H26A | 109.00 |
N1—C5—C4 | 106.12 (16) | H26A—C26—H26C | 109.00 |
N11—C12—N13 | 111.97 (15) | H26B—C26—H26C | 110.00 |
N13—C14—C15 | 109.82 (16) | H26A—C26—H26B | 109.00 |
N11—C15—C14 | 106.29 (16) | | |
| | | |
N13—Mn1—N3—C2 | −70.16 (15) | C2—N1—C5—C4 | −0.6 (2) |
N13—Mn1—N3—C4 | 115.84 (14) | C6—N1—C5—C4 | 176.83 (18) |
N23—Mn1—N3—C2 | 19.85 (15) | Mn1—N3—C2—N1 | −175.27 (11) |
N23—Mn1—N3—C4 | −154.16 (14) | C4—N3—C2—N1 | −0.3 (2) |
N13i—Mn1—N3—C2 | 109.84 (15) | Mn1—N3—C4—C5 | 175.00 (12) |
N13i—Mn1—N3—C4 | −64.16 (14) | C2—N3—C4—C5 | −0.1 (2) |
N23i—Mn1—N3—C2 | −160.15 (15) | C15—N11—C12—N13 | −0.2 (2) |
N23i—Mn1—N3—C4 | 25.84 (14) | C16—N11—C12—N13 | −179.17 (17) |
N3—Mn1—N13—C12 | 23.10 (15) | C12—N11—C15—C14 | 0.4 (2) |
N3—Mn1—N13—C14 | −158.70 (15) | C16—N11—C15—C14 | 179.32 (18) |
N23—Mn1—N13—C12 | −68.47 (15) | Mn1—N13—C12—N11 | 178.46 (11) |
N23—Mn1—N13—C14 | 109.73 (15) | C14—N13—C12—N11 | 0.0 (2) |
N3i—Mn1—N13—C12 | −156.90 (15) | Mn1—N13—C14—C15 | −178.29 (12) |
N3i—Mn1—N13—C14 | 21.30 (15) | C12—N13—C14—C15 | 0.3 (2) |
N23i—Mn1—N13—C12 | 111.53 (15) | C25—N21—C22—N23 | 0.4 (2) |
N23i—Mn1—N13—C14 | −70.27 (15) | C26—N21—C22—N23 | −175.94 (18) |
N3—Mn1—N23—C22 | −77.94 (16) | C22—N21—C25—C24 | −0.3 (2) |
N3—Mn1—N23—C24 | 104.07 (17) | C26—N21—C25—C24 | 176.0 (2) |
N13—Mn1—N23—C22 | 14.65 (16) | Mn1—N23—C22—N21 | −178.73 (12) |
N13—Mn1—N23—C24 | −163.34 (17) | C24—N23—C22—N21 | −0.4 (2) |
N3i—Mn1—N23—C22 | 102.06 (16) | Mn1—N23—C24—C25 | 178.58 (15) |
N3i—Mn1—N23—C24 | −75.93 (17) | C22—N23—C24—C25 | 0.2 (2) |
N13i—Mn1—N23—C22 | −165.35 (16) | N3—C4—C5—N1 | 0.5 (2) |
N13i—Mn1—N23—C24 | 16.66 (17) | N13—C14—C15—N11 | −0.4 (2) |
C5—N1—C2—N3 | 0.6 (2) | N23—C24—C25—N21 | 0.1 (3) |
C6—N1—C2—N3 | −176.92 (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) x−1, y, z; (v) −x+2, −y+1, −z+1; (vi) x, −y+1/2, z−1/2; (vii) −x+1, y−1/2, −z+1/2; (viii) x−1, −y+1/2, z−1/2; (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···A | D—H | H···A | D···A | D—H···A |
O1—H1A···Br1vii | 0.81 (3) | 2.55 (3) | 3.3547 (18) | 175 (3) |
O1—H1B···Br1viii | 0.82 (3) | 2.50 (3) | 3.3160 (18) | 176 (2) |
C2—H2···Br1 | 0.95 | 2.87 | 3.5976 (17) | 134 |
C5—H5···Br1vii | 0.95 | 2.83 | 3.6902 (19) | 152 |
C26—H26A···O1iii | 0.98 | 2.47 | 3.354 (3) | 150 |
Symmetry codes: (iii) x+1, −y+1/2, z+1/2; (vii) −x+1, y−1/2, −z+1/2; (viii) x−1, −y+1/2, z−1/2. |
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