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metal-organic compounds
In the title polymeric compound, [Mn(C7H4O5S)(C12H8N2)(H2O)2]·0.32H2O, which was synthesized by a combination of hydrothermal reaction and solution evaporation, each MnII ion approximates an octahedral geometry and each 3-sulfonatobenzoate ligand links two metal atoms in a μ2 mode. Extensive hydrogen bonds between water molecules and sulfonate groups give rise to a three-dimensional network in the crystal structure.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027760/bh2034sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027760/bh2034Isup2.hkl |
CCDC reference: 618121
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.052
- wR factor = 0.125
- Data-to-parameter ratio = 11.9
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT245_ALERT_2_B U(iso) H1WA Smaller than U(eq) O1W by ... 0.07 AngSq PLAT245_ALERT_2_B U(iso) H1WB Smaller than U(eq) O1W by ... 0.07 AngSq
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.62 Ratio PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 32.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 2 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 3 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 0 ALERT type 5 Informative message, check
Computing details top
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
catena-Poly[[[cis-diaqua(1,10-phenanthroline-κ2N,N')manganese(II)]-µ2– 3-sulfonatobenzoato-κ2O:O']
0.32-hydrate] top
Crystal data top
[Mn(C7H4O5S)(C12H8N2)(H2O)2]·0.32H2O | F(000) = 984 |
Mr = 477.10 | Dx = 1.598 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3170 reflections |
a = 14.4739 (11) Å | θ = 2.3–26.2° |
b = 7.6406 (6) Å | µ = 0.81 mm−1 |
c = 18.9230 (15) Å | T = 295 K |
β = 107.413 (1)° | Block, yellow |
V = 1996.8 (3) Å3 | 0.26 × 0.24 × 0.21 mm |
Z = 4 |
Data collection top
Bruker APEX area-detector diffractometer | 3539 independent reflections |
Radiation source: fine-focus sealed tube | 3193 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
φ and ω scans | θmax = 25.1°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −16→17 |
Tmin = 0.816, Tmax = 0.848 | k = −8→9 |
10076 measured reflections | l = −22→20 |
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)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.125 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.99 | w = 1/[σ2(Fo2) + (0.064P)2 + 2.9349P] where P = (Fo2 + 2Fc2)/3 |
3539 reflections | (Δ/σ)max < 0.001 |
298 parameters | Δρmax = 0.45 e Å−3 |
9 restraints | Δρmin = −0.28 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mn1 | 0.27970 (4) | 0.08302 (7) | 0.20370 (3) | 0.03228 (18) | |
S1 | 0.35380 (6) | 0.48243 (10) | 0.15613 (4) | 0.0295 (2) | |
O1 | 0.2619 (2) | 0.6122 (4) | −0.13668 (14) | 0.0645 (9) | |
O2 | 0.3097 (2) | 0.3740 (4) | −0.18294 (13) | 0.0588 (8) | |
O3 | 0.35674 (18) | 0.3283 (3) | 0.20179 (12) | 0.0399 (6) | |
O4 | 0.26010 (17) | 0.5636 (3) | 0.13016 (13) | 0.0431 (6) | |
O5 | 0.42978 (17) | 0.6042 (3) | 0.19477 (13) | 0.0412 (6) | |
O6 | 0.2072 (2) | −0.1681 (3) | 0.21593 (14) | 0.0453 (6) | |
O7 | 0.41160 (18) | −0.0434 (3) | 0.20236 (17) | 0.0505 (7) | |
N1 | 0.1343 (2) | 0.2153 (4) | 0.17122 (16) | 0.0405 (7) | |
N2 | 0.2223 (2) | 0.0678 (4) | 0.07831 (15) | 0.0375 (7) | |
C1 | 0.0902 (3) | 0.2821 (6) | 0.2168 (3) | 0.0612 (11) | |
H1 | 0.1216 | 0.2777 | 0.2674 | 0.073* | |
C2 | −0.0007 (4) | 0.3587 (7) | 0.1928 (3) | 0.0769 (15) | |
H2 | −0.0291 | 0.4047 | 0.2268 | 0.092* | |
C3 | −0.0476 (3) | 0.3660 (6) | 0.1195 (3) | 0.0710 (14) | |
H3 | −0.1088 | 0.4162 | 0.1028 | 0.085* | |
C4 | −0.0038 (3) | 0.2974 (5) | 0.0685 (2) | 0.0518 (10) | |
C5 | −0.0492 (3) | 0.2971 (6) | −0.0094 (3) | 0.0667 (14) | |
H5 | −0.1100 | 0.3477 | −0.0286 | 0.080* | |
C6 | −0.0054 (3) | 0.2250 (6) | −0.0555 (3) | 0.0663 (14) | |
H6 | −0.0368 | 0.2261 | −0.1062 | 0.080* | |
C7 | 0.0886 (3) | 0.1460 (5) | −0.0288 (2) | 0.0482 (10) | |
C8 | 0.1365 (4) | 0.0652 (6) | −0.0733 (2) | 0.0643 (13) | |
H8 | 0.1085 | 0.0642 | −0.1244 | 0.077* | |
C9 | 0.2242 (3) | −0.0128 (6) | −0.0432 (2) | 0.0627 (12) | |
H9 | 0.2559 | −0.0681 | −0.0731 | 0.075* | |
C10 | 0.2650 (3) | −0.0078 (6) | 0.0331 (2) | 0.0495 (10) | |
H10 | 0.3252 | −0.0599 | 0.0536 | 0.059* | |
C11 | 0.0878 (2) | 0.2217 (4) | 0.09750 (19) | 0.0376 (8) | |
C12 | 0.1353 (2) | 0.1438 (4) | 0.04822 (18) | 0.0367 (8) | |
C13 | 0.3051 (3) | 0.4708 (5) | −0.13034 (18) | 0.0400 (8) | |
C14 | 0.3593 (2) | 0.4061 (4) | −0.05334 (18) | 0.0350 (8) | |
C15 | 0.3349 (2) | 0.4678 (4) | 0.00770 (17) | 0.0319 (7) | |
H15 | 0.2851 | 0.5487 | 0.0016 | 0.038* | |
C16 | 0.3850 (2) | 0.4080 (4) | 0.07766 (17) | 0.0293 (7) | |
C17 | 0.4613 (2) | 0.2927 (4) | 0.08794 (19) | 0.0371 (8) | |
H17 | 0.4957 | 0.2555 | 0.1353 | 0.044* | |
C18 | 0.4862 (3) | 0.2330 (5) | 0.0270 (2) | 0.0429 (9) | |
H18 | 0.5376 | 0.1554 | 0.0334 | 0.051* | |
C19 | 0.4346 (3) | 0.2886 (5) | −0.04352 (19) | 0.0404 (8) | |
H19 | 0.4508 | 0.2465 | −0.0844 | 0.048* | |
O1W | 0.3205 (17) | −0.016 (2) | −0.1705 (10) | 0.147 (7) | 0.32 |
H6A | 0.221 (3) | −0.262 (3) | 0.198 (2) | 0.080* | |
H6B | 0.220 (3) | −0.178 (5) | 0.2626 (6) | 0.080* | |
H7A | 0.420 (3) | −0.1531 (15) | 0.202 (2) | 0.080* | |
H7B | 0.460 (2) | 0.006 (4) | 0.232 (2) | 0.080* | |
H1WA | 0.333 (10) | 0.093 (4) | −0.170 (8) | 0.080* | 0.32 |
H1WB | 0.353 (10) | −0.070 (13) | −0.194 (8) | 0.080* | 0.32 |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0361 (3) | 0.0321 (3) | 0.0258 (3) | 0.0014 (2) | 0.0048 (2) | −0.0005 (2) |
S1 | 0.0341 (4) | 0.0270 (4) | 0.0254 (4) | 0.0028 (3) | 0.0059 (3) | −0.0009 (3) |
O1 | 0.082 (2) | 0.076 (2) | 0.0344 (14) | 0.0382 (18) | 0.0155 (14) | 0.0056 (14) |
O2 | 0.096 (2) | 0.0512 (17) | 0.0262 (13) | 0.0108 (16) | 0.0142 (14) | −0.0020 (12) |
O3 | 0.0561 (15) | 0.0315 (13) | 0.0323 (12) | −0.0042 (11) | 0.0133 (11) | 0.0016 (10) |
O4 | 0.0392 (13) | 0.0540 (16) | 0.0341 (13) | 0.0127 (12) | 0.0082 (10) | −0.0031 (11) |
O5 | 0.0462 (14) | 0.0263 (12) | 0.0438 (14) | −0.0012 (10) | 0.0022 (11) | −0.0049 (10) |
O6 | 0.0534 (15) | 0.0403 (15) | 0.0402 (14) | −0.0023 (13) | 0.0113 (12) | −0.0056 (12) |
O7 | 0.0379 (14) | 0.0287 (13) | 0.0714 (19) | 0.0044 (11) | −0.0041 (13) | −0.0084 (13) |
N1 | 0.0394 (16) | 0.0404 (17) | 0.0418 (17) | 0.0034 (13) | 0.0122 (13) | −0.0027 (13) |
N2 | 0.0366 (15) | 0.0407 (17) | 0.0337 (15) | −0.0070 (13) | 0.0082 (12) | −0.0033 (13) |
C1 | 0.059 (3) | 0.067 (3) | 0.061 (3) | 0.011 (2) | 0.025 (2) | −0.007 (2) |
C2 | 0.063 (3) | 0.077 (3) | 0.100 (4) | 0.016 (3) | 0.039 (3) | −0.010 (3) |
C3 | 0.041 (2) | 0.056 (3) | 0.113 (4) | 0.012 (2) | 0.017 (3) | 0.005 (3) |
C4 | 0.037 (2) | 0.034 (2) | 0.076 (3) | −0.0039 (17) | 0.005 (2) | 0.0090 (19) |
C5 | 0.043 (2) | 0.051 (3) | 0.085 (4) | −0.004 (2) | −0.012 (2) | 0.025 (2) |
C6 | 0.063 (3) | 0.058 (3) | 0.052 (3) | −0.022 (2) | −0.021 (2) | 0.022 (2) |
C7 | 0.052 (2) | 0.047 (2) | 0.0341 (19) | −0.0209 (19) | −0.0035 (17) | 0.0127 (17) |
C8 | 0.085 (3) | 0.074 (3) | 0.029 (2) | −0.035 (3) | 0.009 (2) | −0.001 (2) |
C9 | 0.076 (3) | 0.074 (3) | 0.047 (2) | −0.023 (3) | 0.031 (2) | −0.020 (2) |
C10 | 0.052 (2) | 0.056 (2) | 0.042 (2) | −0.0086 (19) | 0.0168 (18) | −0.0117 (19) |
C11 | 0.0336 (18) | 0.0308 (18) | 0.044 (2) | −0.0057 (15) | 0.0045 (15) | 0.0055 (15) |
C12 | 0.0408 (19) | 0.0311 (18) | 0.0332 (17) | −0.0133 (15) | 0.0037 (14) | 0.0057 (14) |
C13 | 0.042 (2) | 0.050 (2) | 0.0291 (18) | 0.0003 (18) | 0.0127 (15) | 0.0020 (16) |
C14 | 0.0353 (17) | 0.0362 (19) | 0.0342 (18) | −0.0026 (15) | 0.0114 (14) | −0.0006 (14) |
C15 | 0.0348 (17) | 0.0295 (17) | 0.0311 (17) | 0.0017 (14) | 0.0095 (14) | −0.0004 (13) |
C16 | 0.0319 (16) | 0.0262 (16) | 0.0294 (16) | −0.0027 (13) | 0.0087 (13) | −0.0025 (13) |
C17 | 0.0371 (18) | 0.0363 (19) | 0.0351 (18) | 0.0054 (15) | 0.0067 (14) | 0.0048 (15) |
C18 | 0.042 (2) | 0.037 (2) | 0.051 (2) | 0.0092 (16) | 0.0173 (17) | −0.0002 (17) |
C19 | 0.047 (2) | 0.042 (2) | 0.0357 (19) | −0.0013 (17) | 0.0180 (16) | −0.0055 (15) |
O1W | 0.28 (2) | 0.086 (10) | 0.110 (12) | −0.014 (14) | 0.109 (14) | 0.000 (9) |
Geometric parameters (Å, º) top
Mn1—O2i | 2.083 (2) | C4—C11 | 1.399 (5) |
Mn1—O7 | 2.146 (3) | C4—C5 | 1.423 (6) |
Mn1—O3 | 2.187 (2) | C5—C6 | 1.340 (7) |
Mn1—O6 | 2.232 (3) | C5—H5 | 0.9300 |
Mn1—N1 | 2.247 (3) | C6—C7 | 1.436 (6) |
Mn1—N2 | 2.270 (3) | C6—H6 | 0.9300 |
S1—O4 | 1.438 (2) | C7—C8 | 1.386 (6) |
S1—O3 | 1.454 (2) | C7—C12 | 1.412 (5) |
S1—O5 | 1.459 (2) | C8—C9 | 1.363 (6) |
S1—C16 | 1.770 (3) | C8—H8 | 0.9300 |
O1—C13 | 1.236 (5) | C9—C10 | 1.386 (6) |
O2—C13 | 1.257 (4) | C9—H9 | 0.9300 |
O2—Mn1ii | 2.083 (2) | C10—H10 | 0.9300 |
O6—H6A | 0.84 (3) | C11—C12 | 1.442 (5) |
O6—H6B | 0.850 (10) | C13—C14 | 1.516 (5) |
O7—H7A | 0.847 (10) | C14—C19 | 1.381 (5) |
O7—H7B | 0.84 (3) | C14—C15 | 1.388 (5) |
N1—C1 | 1.320 (5) | C15—C16 | 1.383 (4) |
N1—C11 | 1.356 (4) | C15—H15 | 0.9300 |
N2—C10 | 1.329 (5) | C16—C17 | 1.382 (4) |
N2—C12 | 1.348 (4) | C17—C18 | 1.383 (5) |
C1—C2 | 1.387 (6) | C17—H17 | 0.9300 |
C1—H1 | 0.9300 | C18—C19 | 1.387 (5) |
C2—C3 | 1.351 (7) | C18—H18 | 0.9300 |
C2—H2 | 0.9300 | C19—H19 | 0.9300 |
C3—C4 | 1.406 (7) | O1W—H1WA | 0.850 (10) |
C3—H3 | 0.9300 | O1W—H1WB | 0.850 (10) |
O2i—Mn1—O7 | 99.86 (12) | C6—C5—C4 | 120.9 (4) |
O2i—Mn1—O3 | 86.10 (10) | C6—C5—H5 | 119.6 |
O7—Mn1—O3 | 85.74 (10) | C4—C5—H5 | 119.6 |
O2i—Mn1—O6 | 89.31 (10) | C5—C6—C7 | 121.8 (4) |
O7—Mn1—O6 | 93.55 (10) | C5—C6—H6 | 119.1 |
O3—Mn1—O6 | 175.16 (9) | C7—C6—H6 | 119.1 |
O2i—Mn1—N1 | 95.75 (12) | C8—C7—C12 | 116.8 (4) |
O7—Mn1—N1 | 164.20 (11) | C8—C7—C6 | 124.6 (4) |
O3—Mn1—N1 | 92.89 (10) | C12—C7—C6 | 118.6 (4) |
O6—Mn1—N1 | 89.09 (10) | C9—C8—C7 | 120.8 (4) |
O2i—Mn1—N2 | 169.26 (12) | C9—C8—H8 | 119.6 |
O7—Mn1—N2 | 90.77 (11) | C7—C8—H8 | 119.6 |
O3—Mn1—N2 | 93.18 (9) | C8—C9—C10 | 118.5 (4) |
O6—Mn1—N2 | 91.61 (10) | C8—C9—H9 | 120.7 |
N1—Mn1—N2 | 73.57 (10) | C10—C9—H9 | 120.7 |
O4—S1—O3 | 114.17 (15) | N2—C10—C9 | 123.1 (4) |
O4—S1—O5 | 112.87 (15) | N2—C10—H10 | 118.4 |
O3—S1—O5 | 109.57 (14) | C9—C10—H10 | 118.4 |
O4—S1—C16 | 107.64 (14) | N1—C11—C4 | 122.6 (3) |
O3—S1—C16 | 105.62 (14) | N1—C11—C12 | 117.6 (3) |
O5—S1—C16 | 106.40 (15) | C4—C11—C12 | 119.7 (3) |
C13—O2—Mn1ii | 132.7 (3) | N2—C12—C7 | 122.7 (3) |
S1—O3—Mn1 | 141.24 (15) | N2—C12—C11 | 118.1 (3) |
Mn1—O6—H6A | 121 (3) | C7—C12—C11 | 119.3 (3) |
Mn1—O6—H6B | 103 (3) | O1—C13—O2 | 125.6 (3) |
H6A—O6—H6B | 110 (4) | O1—C13—C14 | 118.7 (3) |
Mn1—O7—H7A | 125 (3) | O2—C13—C14 | 115.8 (3) |
Mn1—O7—H7B | 111 (3) | C19—C14—C15 | 119.7 (3) |
H7A—O7—H7B | 110.6 (17) | C19—C14—C13 | 120.1 (3) |
C1—N1—C11 | 118.0 (3) | C15—C14—C13 | 120.1 (3) |
C1—N1—Mn1 | 126.3 (3) | C16—C15—C14 | 119.6 (3) |
C11—N1—Mn1 | 115.7 (2) | C16—C15—H15 | 120.2 |
C10—N2—C12 | 118.1 (3) | C14—C15—H15 | 120.2 |
C10—N2—Mn1 | 126.9 (3) | C17—C16—C15 | 120.9 (3) |
C12—N2—Mn1 | 115.0 (2) | C17—C16—S1 | 118.7 (2) |
N1—C1—C2 | 123.1 (4) | C15—C16—S1 | 120.3 (2) |
N1—C1—H1 | 118.4 | C16—C17—C18 | 119.3 (3) |
C2—C1—H1 | 118.4 | C16—C17—H17 | 120.3 |
C3—C2—C1 | 119.3 (4) | C18—C17—H17 | 120.3 |
C3—C2—H2 | 120.4 | C17—C18—C19 | 120.1 (3) |
C1—C2—H2 | 120.4 | C17—C18—H18 | 119.9 |
C2—C3—C4 | 119.9 (4) | C19—C18—H18 | 119.9 |
C2—C3—H3 | 120.0 | C14—C19—C18 | 120.3 (3) |
C4—C3—H3 | 120.0 | C14—C19—H19 | 119.9 |
C11—C4—C3 | 117.0 (4) | C18—C19—H19 | 119.9 |
C11—C4—C5 | 119.7 (4) | H1WA—O1W—H1WB | 109.7 (19) |
C3—C4—C5 | 123.3 (4) | ||
O4—S1—O3—Mn1 | 48.7 (3) | C8—C9—C10—N2 | 0.7 (7) |
O5—S1—O3—Mn1 | 176.4 (2) | C1—N1—C11—C4 | 0.6 (5) |
C16—S1—O3—Mn1 | −69.4 (3) | Mn1—N1—C11—C4 | 179.1 (3) |
O2i—Mn1—O3—S1 | −142.8 (3) | C1—N1—C11—C12 | −178.3 (3) |
O7—Mn1—O3—S1 | 117.0 (2) | Mn1—N1—C11—C12 | 0.2 (4) |
N1—Mn1—O3—S1 | −47.3 (2) | C3—C4—C11—N1 | −0.9 (5) |
N2—Mn1—O3—S1 | 26.4 (2) | C5—C4—C11—N1 | −179.0 (3) |
O2i—Mn1—N1—C1 | −3.5 (4) | C3—C4—C11—C12 | 178.0 (4) |
O7—Mn1—N1—C1 | −174.4 (4) | C5—C4—C11—C12 | −0.1 (5) |
O3—Mn1—N1—C1 | −89.9 (3) | C10—N2—C12—C7 | −0.1 (5) |
O6—Mn1—N1—C1 | 85.7 (3) | Mn1—N2—C12—C7 | −179.7 (3) |
N2—Mn1—N1—C1 | 177.7 (4) | C10—N2—C12—C11 | 178.3 (3) |
O2i—Mn1—N1—C11 | 178.2 (2) | Mn1—N2—C12—C11 | −1.3 (4) |
O7—Mn1—N1—C11 | 7.3 (5) | C8—C7—C12—N2 | 0.0 (5) |
O3—Mn1—N1—C11 | 91.8 (2) | C6—C7—C12—N2 | 177.9 (3) |
O6—Mn1—N1—C11 | −92.6 (2) | C8—C7—C12—C11 | −178.3 (3) |
N2—Mn1—N1—C11 | −0.6 (2) | C6—C7—C12—C11 | −0.5 (5) |
O2i—Mn1—N2—C10 | 175.2 (5) | N1—C11—C12—N2 | 0.8 (5) |
O7—Mn1—N2—C10 | 3.6 (3) | C4—C11—C12—N2 | −178.2 (3) |
O3—Mn1—N2—C10 | 89.4 (3) | N1—C11—C12—C7 | 179.2 (3) |
O6—Mn1—N2—C10 | −90.0 (3) | C4—C11—C12—C7 | 0.3 (5) |
N1—Mn1—N2—C10 | −178.6 (3) | Mn1ii—O2—C13—O1 | 15.5 (6) |
O2i—Mn1—N2—C12 | −5.2 (7) | Mn1ii—O2—C13—C14 | −163.5 (2) |
O7—Mn1—N2—C12 | −176.8 (2) | O1—C13—C14—C19 | −156.6 (4) |
O3—Mn1—N2—C12 | −91.0 (2) | O2—C13—C14—C19 | 22.5 (5) |
O6—Mn1—N2—C12 | 89.6 (2) | O1—C13—C14—C15 | 21.9 (5) |
N1—Mn1—N2—C12 | 1.0 (2) | O2—C13—C14—C15 | −159.0 (3) |
C11—N1—C1—C2 | −0.3 (7) | C19—C14—C15—C16 | −1.3 (5) |
Mn1—N1—C1—C2 | −178.5 (4) | C13—C14—C15—C16 | −179.9 (3) |
N1—C1—C2—C3 | 0.2 (8) | C14—C15—C16—C17 | 2.4 (5) |
C1—C2—C3—C4 | −0.5 (8) | C14—C15—C16—S1 | −179.1 (2) |
C2—C3—C4—C11 | 0.8 (7) | O4—S1—C16—C17 | −166.1 (3) |
C2—C3—C4—C5 | 178.8 (4) | O3—S1—C16—C17 | −43.8 (3) |
C11—C4—C5—C6 | 0.1 (6) | O5—S1—C16—C17 | 72.6 (3) |
C3—C4—C5—C6 | −177.9 (4) | O4—S1—C16—C15 | 15.3 (3) |
C4—C5—C6—C7 | −0.3 (7) | O3—S1—C16—C15 | 137.6 (3) |
C5—C6—C7—C8 | 178.2 (4) | O5—S1—C16—C15 | −106.0 (3) |
C5—C6—C7—C12 | 0.5 (6) | C15—C16—C17—C18 | −1.7 (5) |
C12—C7—C8—C9 | 0.4 (6) | S1—C16—C17—C18 | 179.7 (3) |
C6—C7—C8—C9 | −177.4 (4) | C16—C17—C18—C19 | −0.1 (5) |
C7—C8—C9—C10 | −0.7 (7) | C15—C14—C19—C18 | −0.4 (5) |
C12—N2—C10—C9 | −0.3 (6) | C13—C14—C19—C18 | 178.1 (3) |
Mn1—N2—C10—C9 | 179.3 (3) | C17—C18—C19—C14 | 1.1 (5) |
Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) x, −y+1/2, z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O6—H6B···O1i | 0.85 (1) | 1.89 (2) | 2.696 (4) | 158 (4) |
O6—H6A···O4iii | 0.84 (3) | 2.04 (2) | 2.857 (4) | 162 (4) |
O7—H7A···O5iii | 0.85 (1) | 1.87 (1) | 2.714 (3) | 175 (4) |
O7—H7B···O5iv | 0.84 (3) | 1.93 (3) | 2.767 (3) | 175 (5) |
O1W—H1WA···O2 | 0.85 (1) | 2.18 (5) | 2.990 (16) | 160 (14) |
Symmetry codes: (i) x, −y+1/2, z+1/2; (iii) x, y−1, z; (iv) −x+1, y−1/2, −z+1/2. |
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