Buy article online - an online subscription or single-article purchase is required to access this article.
The title centrosymmetric dimer, [Mn
2(C
7H
4O
5S)
2(C
10H
8N
2)
4]·2H
2O, was obtained by hydrothermal synthesis. The coordination geometry of the Mn
II atom is distorted octahedral, defined by four N atoms from two 2,2′-bipyridine ligands and two O atoms from two carboxylate groups of two μ-3-sulfonatobenzoate ligands. In the crystal structure, Mn
II complex molecules are linked, through water molecules, by intermolecular O—H
O hydrogen bonds, forming extended one-dimensional chains along [1
1].
Supporting information
CCDC reference: 618274
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.007 Å
- R factor = 0.054
- wR factor = 0.153
- Data-to-parameter ratio = 12.6
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.74
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 38.00 A 3
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
1 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
1 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); 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).
Bis(µ-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] dihydrate
top
Crystal data top
[Mn2(C7H4O5S)2(C10H8N2)4]·2H2O | Z = 1 |
Mr = 1170.97 | F(000) = 602 |
Triclinic, P1 | Dx = 1.519 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.1223 (15) Å | Cell parameters from 2142 reflections |
b = 12.0573 (17) Å | θ = 2.5–23.0° |
c = 12.3757 (18) Å | µ = 0.65 mm−1 |
α = 62.927 (2)° | T = 295 K |
β = 79.505 (2)° | Block, pale yellow |
γ = 72.400 (2)° | 0.17 × 0.10 × 0.10 mm |
V = 1280.2 (3) Å3 | |
Data collection top
Bruker APEX area-detector diffractometer | 4515 independent reflections |
Radiation source: fine-focus sealed tube | 3553 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
φ and ω scans | θmax = 25.1°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −12→11 |
Tmin = 0.898, Tmax = 0.938 | k = −14→14 |
9370 measured reflections | l = −14→14 |
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)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.153 | H-atom parameters constrained |
S = 0.96 | w = 1/[σ2(Fo2) + (0.0869P)2 + 0.9109P] where P = (Fo2 + 2Fc2)/3 |
4515 reflections | (Δ/σ)max = 0.001 |
358 parameters | Δρmax = 0.97 e Å−3 |
4 restraints | Δρmin = −0.26 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Mn1 | 0.60729 (5) | 0.53886 (5) | 0.12441 (5) | 0.03080 (19) | |
S1 | 0.93893 (12) | −0.12924 (10) | 0.34533 (10) | 0.0513 (3) | |
O1 | 0.6709 (3) | 0.3583 (2) | 0.1191 (2) | 0.0441 (7) | |
O2 | 0.5912 (3) | 0.3862 (2) | −0.0500 (2) | 0.0442 (6) | |
O3 | 0.9803 (5) | −0.2567 (3) | 0.3543 (4) | 0.1007 (14) | |
O4 | 0.8328 (4) | −0.1141 (4) | 0.4372 (3) | 0.0808 (11) | |
O5 | 1.0499 (4) | −0.0778 (4) | 0.3429 (3) | 0.0820 (11) | |
N1 | 0.8214 (3) | 0.5129 (3) | 0.1773 (3) | 0.0364 (7) | |
N2 | 0.7217 (3) | 0.6560 (3) | −0.0438 (3) | 0.0359 (7) | |
N3 | 0.5404 (3) | 0.6945 (3) | 0.1964 (3) | 0.0399 (7) | |
N4 | 0.5028 (3) | 0.4567 (3) | 0.3115 (3) | 0.0404 (7) | |
C1 | 0.8643 (4) | 0.4426 (4) | 0.2899 (4) | 0.0474 (10) | |
H1 | 0.8109 | 0.3891 | 0.3470 | 0.057* | |
C2 | 0.9842 (5) | 0.4452 (5) | 0.3263 (4) | 0.0591 (12) | |
H2 | 1.0108 | 0.3950 | 0.4059 | 0.071* | |
C3 | 1.0623 (5) | 0.5236 (5) | 0.2419 (5) | 0.0626 (13) | |
H3 | 1.1428 | 0.5288 | 0.2635 | 0.075* | |
C4 | 1.0209 (4) | 0.5948 (4) | 0.1246 (4) | 0.0493 (10) | |
H4 | 1.0743 | 0.6472 | 0.0659 | 0.059* | |
C5 | 0.8998 (4) | 0.5883 (3) | 0.0944 (3) | 0.0363 (8) | |
C6 | 0.8480 (4) | 0.6622 (3) | −0.0310 (3) | 0.0346 (8) | |
C7 | 0.9252 (4) | 0.7328 (4) | −0.1287 (4) | 0.0493 (10) | |
H7 | 1.0121 | 0.7364 | −0.1178 | 0.059* | |
C8 | 0.8723 (5) | 0.7976 (4) | −0.2422 (4) | 0.0552 (11) | |
H8 | 0.9226 | 0.8460 | −0.3084 | 0.066* | |
C9 | 0.7455 (5) | 0.7902 (4) | −0.2567 (4) | 0.0546 (11) | |
H9 | 0.7084 | 0.8321 | −0.3329 | 0.066* | |
C10 | 0.6733 (4) | 0.7188 (4) | −0.1555 (4) | 0.0475 (10) | |
H10 | 0.5866 | 0.7140 | −0.1654 | 0.057* | |
C11 | 0.5722 (4) | 0.8087 (4) | 0.1444 (4) | 0.0543 (11) | |
H11 | 0.6375 | 0.8238 | 0.0793 | 0.065* | |
C12 | 0.5134 (5) | 0.9043 (5) | 0.1824 (5) | 0.0658 (13) | |
H12 | 0.5389 | 0.9819 | 0.1445 | 0.079* | |
C13 | 0.4166 (6) | 0.8829 (5) | 0.2769 (5) | 0.0711 (14) | |
H13 | 0.3739 | 0.9465 | 0.3037 | 0.085* | |
C14 | 0.3829 (5) | 0.7669 (5) | 0.3321 (4) | 0.0612 (13) | |
H14 | 0.3173 | 0.7511 | 0.3969 | 0.073* | |
C15 | 0.4468 (4) | 0.6737 (4) | 0.2910 (3) | 0.0397 (9) | |
C16 | 0.4192 (4) | 0.5444 (4) | 0.3496 (3) | 0.0404 (9) | |
C17 | 0.3151 (5) | 0.5127 (5) | 0.4392 (4) | 0.0604 (12) | |
H17 | 0.2566 | 0.5748 | 0.4627 | 0.073* | |
C18 | 0.2982 (5) | 0.3901 (6) | 0.4933 (4) | 0.0698 (15) | |
H18 | 0.2280 | 0.3683 | 0.5529 | 0.084* | |
C19 | 0.3865 (5) | 0.3005 (5) | 0.4578 (4) | 0.0644 (13) | |
H19 | 0.3790 | 0.2159 | 0.4949 | 0.077* | |
C20 | 0.4868 (5) | 0.3366 (4) | 0.3667 (4) | 0.0515 (11) | |
H20 | 0.5457 | 0.2750 | 0.3425 | 0.062* | |
C21 | 0.6600 (3) | 0.3196 (3) | 0.0432 (3) | 0.0317 (8) | |
C22 | 0.7369 (3) | 0.1832 (3) | 0.0672 (3) | 0.0336 (8) | |
C23 | 0.7943 (4) | 0.1000 (3) | 0.1790 (3) | 0.0357 (8) | |
H23 | 0.7869 | 0.1296 | 0.2379 | 0.043* | |
C24 | 0.8621 (4) | −0.0264 (3) | 0.2033 (4) | 0.0395 (9) | |
C25 | 0.8739 (4) | −0.0703 (4) | 0.1154 (4) | 0.0483 (10) | |
H25 | 0.9184 | −0.1556 | 0.1319 | 0.058* | |
C26 | 0.8199 (4) | 0.0118 (4) | 0.0038 (4) | 0.0522 (11) | |
H26 | 0.8294 | −0.0177 | −0.0554 | 0.063* | |
C27 | 0.7513 (4) | 0.1384 (4) | −0.0207 (4) | 0.0431 (9) | |
H27 | 0.7148 | 0.1936 | −0.0962 | 0.052* | |
O1W | 0.8052 (5) | 0.1239 (5) | 0.4632 (4) | 0.1074 (16) | |
H1A | 0.830 (4) | 0.054 (3) | 0.455 (4) | 0.080* | |
H1B | 0.860 (4) | 0.121 (4) | 0.509 (4) | 0.080* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0286 (3) | 0.0319 (3) | 0.0330 (3) | −0.0054 (2) | −0.0020 (2) | −0.0159 (2) |
S1 | 0.0531 (7) | 0.0339 (5) | 0.0541 (7) | −0.0075 (5) | −0.0121 (5) | −0.0069 (5) |
O1 | 0.0523 (16) | 0.0345 (14) | 0.0464 (16) | 0.0017 (12) | −0.0124 (13) | −0.0223 (13) |
O2 | 0.0325 (14) | 0.0443 (15) | 0.0517 (16) | 0.0046 (12) | −0.0139 (12) | −0.0215 (13) |
O3 | 0.155 (4) | 0.0353 (18) | 0.090 (3) | 0.010 (2) | −0.044 (3) | −0.0161 (18) |
O4 | 0.074 (2) | 0.087 (3) | 0.055 (2) | −0.021 (2) | 0.0036 (18) | −0.0095 (19) |
O5 | 0.074 (2) | 0.086 (3) | 0.073 (2) | −0.035 (2) | −0.0269 (19) | −0.005 (2) |
N1 | 0.0309 (16) | 0.0389 (17) | 0.0371 (17) | −0.0043 (13) | −0.0018 (13) | −0.0172 (14) |
N2 | 0.0318 (16) | 0.0407 (17) | 0.0346 (17) | −0.0070 (13) | −0.0004 (13) | −0.0175 (14) |
N3 | 0.0320 (16) | 0.0460 (19) | 0.0474 (19) | −0.0054 (14) | −0.0018 (14) | −0.0276 (16) |
N4 | 0.0406 (18) | 0.0460 (19) | 0.0359 (17) | −0.0113 (15) | −0.0028 (14) | −0.0179 (15) |
C1 | 0.039 (2) | 0.058 (3) | 0.042 (2) | −0.0069 (19) | −0.0029 (18) | −0.021 (2) |
C2 | 0.055 (3) | 0.068 (3) | 0.054 (3) | 0.000 (2) | −0.023 (2) | −0.028 (2) |
C3 | 0.050 (3) | 0.073 (3) | 0.077 (3) | −0.015 (2) | −0.022 (2) | −0.035 (3) |
C4 | 0.036 (2) | 0.056 (3) | 0.062 (3) | −0.0141 (19) | −0.0067 (19) | −0.027 (2) |
C5 | 0.0306 (19) | 0.0340 (19) | 0.049 (2) | −0.0048 (15) | 0.0003 (16) | −0.0241 (18) |
C6 | 0.0319 (19) | 0.0311 (18) | 0.043 (2) | −0.0039 (15) | −0.0002 (16) | −0.0207 (17) |
C7 | 0.049 (2) | 0.048 (2) | 0.054 (3) | −0.023 (2) | 0.009 (2) | −0.022 (2) |
C8 | 0.067 (3) | 0.048 (2) | 0.045 (3) | −0.026 (2) | 0.012 (2) | −0.014 (2) |
C9 | 0.063 (3) | 0.052 (3) | 0.036 (2) | −0.009 (2) | −0.003 (2) | −0.011 (2) |
C10 | 0.045 (2) | 0.054 (2) | 0.040 (2) | −0.0083 (19) | −0.0060 (18) | −0.018 (2) |
C11 | 0.049 (3) | 0.054 (3) | 0.071 (3) | −0.015 (2) | 0.004 (2) | −0.037 (2) |
C12 | 0.070 (3) | 0.050 (3) | 0.087 (4) | −0.005 (2) | −0.009 (3) | −0.041 (3) |
C13 | 0.081 (4) | 0.057 (3) | 0.081 (4) | 0.005 (3) | −0.001 (3) | −0.050 (3) |
C14 | 0.061 (3) | 0.064 (3) | 0.056 (3) | 0.004 (2) | 0.002 (2) | −0.037 (2) |
C15 | 0.0293 (19) | 0.052 (2) | 0.039 (2) | 0.0021 (17) | −0.0092 (16) | −0.0263 (19) |
C16 | 0.033 (2) | 0.054 (2) | 0.036 (2) | −0.0071 (17) | −0.0083 (16) | −0.0215 (19) |
C17 | 0.049 (3) | 0.090 (4) | 0.046 (3) | −0.020 (3) | 0.009 (2) | −0.036 (3) |
C18 | 0.060 (3) | 0.113 (5) | 0.044 (3) | −0.043 (3) | 0.013 (2) | −0.032 (3) |
C19 | 0.074 (3) | 0.074 (3) | 0.045 (3) | −0.041 (3) | −0.003 (2) | −0.011 (2) |
C20 | 0.061 (3) | 0.050 (2) | 0.045 (2) | −0.020 (2) | −0.005 (2) | −0.017 (2) |
C21 | 0.0257 (18) | 0.0320 (18) | 0.037 (2) | −0.0087 (15) | 0.0004 (15) | −0.0147 (16) |
C22 | 0.0271 (18) | 0.0321 (19) | 0.041 (2) | −0.0051 (15) | −0.0027 (15) | −0.0162 (16) |
C23 | 0.0348 (19) | 0.0341 (19) | 0.042 (2) | −0.0081 (16) | −0.0026 (16) | −0.0190 (17) |
C24 | 0.037 (2) | 0.0317 (19) | 0.050 (2) | −0.0078 (16) | −0.0038 (17) | −0.0167 (18) |
C25 | 0.040 (2) | 0.036 (2) | 0.071 (3) | −0.0014 (17) | −0.008 (2) | −0.028 (2) |
C26 | 0.051 (2) | 0.054 (3) | 0.068 (3) | −0.005 (2) | −0.010 (2) | −0.043 (2) |
C27 | 0.038 (2) | 0.046 (2) | 0.049 (2) | −0.0029 (18) | −0.0088 (18) | −0.0259 (19) |
O1W | 0.128 (4) | 0.103 (3) | 0.088 (3) | 0.029 (3) | −0.046 (3) | −0.059 (3) |
Geometric parameters (Å, º) top
Mn1—O1 | 2.104 (2) | C8—H8 | 0.9300 |
Mn1—O2i | 2.126 (2) | C9—C10 | 1.382 (6) |
Mn1—N1 | 2.268 (3) | C9—H9 | 0.9300 |
Mn1—N2 | 2.259 (3) | C10—H10 | 0.9300 |
Mn1—N3 | 2.304 (3) | C11—C12 | 1.371 (6) |
Mn1—N4 | 2.262 (3) | C11—H11 | 0.9300 |
S1—O3 | 1.422 (4) | C12—C13 | 1.362 (7) |
S1—O4 | 1.451 (4) | C12—H12 | 0.9300 |
S1—O5 | 1.428 (3) | C13—C14 | 1.368 (7) |
S1—C24 | 1.779 (4) | C13—H13 | 0.9300 |
O1—C21 | 1.257 (4) | C14—C15 | 1.379 (6) |
O2—C21 | 1.253 (4) | C14—H14 | 0.9300 |
O2—Mn1i | 2.126 (2) | C15—C16 | 1.481 (6) |
N1—C1 | 1.331 (5) | C16—C17 | 1.385 (6) |
N1—C5 | 1.341 (5) | C17—C18 | 1.368 (7) |
N2—C10 | 1.340 (5) | C17—H17 | 0.9300 |
N2—C6 | 1.344 (4) | C18—C19 | 1.364 (7) |
N3—C11 | 1.342 (5) | C18—H18 | 0.9300 |
N3—C15 | 1.343 (5) | C19—C20 | 1.377 (6) |
N4—C20 | 1.338 (5) | C19—H19 | 0.9300 |
N4—C16 | 1.351 (5) | C20—H20 | 0.9300 |
C1—C2 | 1.382 (6) | C21—C22 | 1.505 (5) |
C1—H1 | 0.9300 | C22—C27 | 1.387 (5) |
C2—C3 | 1.365 (7) | C22—C23 | 1.391 (5) |
C2—H2 | 0.9300 | C23—C24 | 1.382 (5) |
C3—C4 | 1.374 (6) | C23—H23 | 0.9300 |
C3—H3 | 0.9300 | C24—C25 | 1.383 (6) |
C4—C5 | 1.379 (5) | C25—C26 | 1.375 (6) |
C4—H4 | 0.9300 | C25—H25 | 0.9300 |
C5—C6 | 1.493 (5) | C26—C27 | 1.385 (6) |
C6—C7 | 1.386 (5) | C26—H26 | 0.9300 |
C7—C8 | 1.375 (6) | C27—H27 | 0.9300 |
C7—H7 | 0.9300 | O1W—H1A | 0.85 (4) |
C8—C9 | 1.363 (6) | O1W—H1B | 0.85 (5) |
| | | |
O1—Mn1—O2i | 101.61 (10) | C8—C9—C10 | 118.3 (4) |
O1—Mn1—N2 | 101.14 (11) | C8—C9—H9 | 120.8 |
O2i—Mn1—N2 | 96.64 (11) | C10—C9—H9 | 120.8 |
O1—Mn1—N4 | 91.86 (11) | N2—C10—C9 | 123.4 (4) |
O2i—Mn1—N4 | 88.72 (11) | N2—C10—H10 | 118.3 |
N2—Mn1—N4 | 164.60 (11) | C9—C10—H10 | 118.3 |
O1—Mn1—N1 | 90.50 (10) | N3—C11—C12 | 123.4 (4) |
O2i—Mn1—N1 | 165.13 (11) | N3—C11—H11 | 118.3 |
N2—Mn1—N1 | 72.31 (11) | C12—C11—H11 | 118.3 |
N4—Mn1—N1 | 99.59 (11) | C13—C12—C11 | 118.4 (5) |
O1—Mn1—N3 | 161.48 (11) | C13—C12—H12 | 120.8 |
O2i—Mn1—N3 | 86.74 (10) | C11—C12—H12 | 120.8 |
N2—Mn1—N3 | 94.18 (11) | C12—C13—C14 | 119.5 (4) |
N4—Mn1—N3 | 71.64 (12) | C12—C13—H13 | 120.3 |
N1—Mn1—N3 | 84.25 (11) | C14—C13—H13 | 120.3 |
O3—S1—O5 | 115.0 (3) | C13—C14—C15 | 119.6 (4) |
O3—S1—O4 | 112.9 (3) | C13—C14—H14 | 120.2 |
O5—S1—O4 | 110.1 (2) | C15—C14—H14 | 120.2 |
O3—S1—C24 | 107.6 (2) | N3—C15—C14 | 121.5 (4) |
O5—S1—C24 | 104.69 (19) | N3—C15—C16 | 116.1 (3) |
O4—S1—C24 | 105.84 (19) | C14—C15—C16 | 122.4 (4) |
C21—O1—Mn1 | 133.6 (2) | N4—C16—C17 | 120.9 (4) |
C21—O2—Mn1i | 147.1 (2) | N4—C16—C15 | 116.2 (3) |
C1—N1—C5 | 118.3 (3) | C17—C16—C15 | 123.0 (4) |
C1—N1—Mn1 | 123.6 (3) | C18—C17—C16 | 120.2 (5) |
C5—N1—Mn1 | 117.2 (2) | C18—C17—H17 | 119.9 |
C10—N2—C6 | 117.7 (3) | C16—C17—H17 | 119.9 |
C10—N2—Mn1 | 124.7 (3) | C19—C18—C17 | 118.6 (4) |
C6—N2—Mn1 | 117.6 (2) | C19—C18—H18 | 120.7 |
C11—N3—C15 | 117.6 (3) | C17—C18—H18 | 120.7 |
C11—N3—Mn1 | 126.4 (3) | C18—C19—C20 | 119.4 (5) |
C15—N3—Mn1 | 115.4 (2) | C18—C19—H19 | 120.3 |
C20—N4—C16 | 118.3 (3) | C20—C19—H19 | 120.3 |
C20—N4—Mn1 | 123.4 (3) | N4—C20—C19 | 122.5 (4) |
C16—N4—Mn1 | 115.3 (2) | N4—C20—H20 | 118.7 |
N1—C1—C2 | 123.3 (4) | C19—C20—H20 | 118.7 |
N1—C1—H1 | 118.3 | O2—C21—O1 | 124.9 (3) |
C2—C1—H1 | 118.3 | O2—C21—C22 | 118.5 (3) |
C3—C2—C1 | 118.0 (4) | O1—C21—C22 | 116.6 (3) |
C3—C2—H2 | 121.0 | C27—C22—C23 | 119.1 (3) |
C1—C2—H2 | 121.0 | C27—C22—C21 | 120.9 (3) |
C2—C3—C4 | 119.4 (4) | C23—C22—C21 | 119.9 (3) |
C2—C3—H3 | 120.3 | C24—C23—C22 | 120.5 (3) |
C4—C3—H3 | 120.3 | C24—C23—H23 | 119.8 |
C3—C4—C5 | 119.7 (4) | C22—C23—H23 | 119.8 |
C3—C4—H4 | 120.1 | C23—C24—C25 | 119.8 (4) |
C5—C4—H4 | 120.1 | C23—C24—S1 | 119.5 (3) |
N1—C5—C4 | 121.2 (4) | C25—C24—S1 | 120.7 (3) |
N1—C5—C6 | 115.8 (3) | C26—C25—C24 | 120.2 (4) |
C4—C5—C6 | 123.0 (3) | C26—C25—H25 | 119.9 |
N2—C6—C7 | 121.7 (4) | C24—C25—H25 | 119.9 |
N2—C6—C5 | 116.0 (3) | C25—C26—C27 | 120.2 (4) |
C7—C6—C5 | 122.3 (3) | C25—C26—H26 | 119.9 |
C8—C7—C6 | 119.4 (4) | C27—C26—H26 | 119.9 |
C8—C7—H7 | 120.3 | C26—C27—C22 | 120.2 (4) |
C6—C7—H7 | 120.3 | C26—C27—H27 | 119.9 |
C9—C8—C7 | 119.5 (4) | C22—C27—H27 | 119.9 |
C9—C8—H8 | 120.3 | H1A—O1W—H1B | 109 (4) |
C7—C8—H8 | 120.3 | | |
| | | |
O2i—Mn1—O1—C21 | 39.5 (3) | C4—C5—C6—N2 | −173.5 (3) |
N2—Mn1—O1—C21 | −59.7 (3) | N1—C5—C6—C7 | −172.8 (3) |
N4—Mn1—O1—C21 | 128.6 (3) | C4—C5—C6—C7 | 6.6 (6) |
N1—Mn1—O1—C21 | −131.8 (3) | N2—C6—C7—C8 | −0.6 (6) |
N3—Mn1—O1—C21 | 155.0 (3) | C5—C6—C7—C8 | 179.3 (3) |
O1—Mn1—N1—C1 | −80.2 (3) | C6—C7—C8—C9 | −0.6 (6) |
O2i—Mn1—N1—C1 | 135.0 (4) | C7—C8—C9—C10 | 1.0 (6) |
N2—Mn1—N1—C1 | 178.3 (3) | C6—N2—C10—C9 | −1.0 (6) |
N4—Mn1—N1—C1 | 11.8 (3) | Mn1—N2—C10—C9 | 179.8 (3) |
N3—Mn1—N1—C1 | 82.0 (3) | C8—C9—C10—N2 | −0.2 (6) |
O1—Mn1—N1—C5 | 110.4 (3) | C15—N3—C11—C12 | −0.6 (6) |
O2i—Mn1—N1—C5 | −34.4 (5) | Mn1—N3—C11—C12 | 170.5 (3) |
N2—Mn1—N1—C5 | 8.9 (2) | N3—C11—C12—C13 | −0.7 (7) |
N4—Mn1—N1—C5 | −157.6 (2) | C11—C12—C13—C14 | 1.1 (8) |
N3—Mn1—N1—C5 | −87.4 (3) | C12—C13—C14—C15 | −0.3 (8) |
O1—Mn1—N2—C10 | 87.5 (3) | C11—N3—C15—C14 | 1.4 (5) |
O2i—Mn1—N2—C10 | −15.8 (3) | Mn1—N3—C15—C14 | −170.6 (3) |
N4—Mn1—N2—C10 | −125.5 (4) | C11—N3—C15—C16 | −177.3 (3) |
N1—Mn1—N2—C10 | 174.4 (3) | Mn1—N3—C15—C16 | 10.7 (4) |
N3—Mn1—N2—C10 | −103.0 (3) | C13—C14—C15—N3 | −1.1 (7) |
O1—Mn1—N2—C6 | −91.8 (2) | C13—C14—C15—C16 | 177.6 (4) |
O2i—Mn1—N2—C6 | 164.9 (2) | C20—N4—C16—C17 | −3.2 (5) |
N4—Mn1—N2—C6 | 55.2 (5) | Mn1—N4—C16—C17 | 157.8 (3) |
N1—Mn1—N2—C6 | −4.9 (2) | C20—N4—C16—C15 | 176.3 (3) |
N3—Mn1—N2—C6 | 77.7 (3) | Mn1—N4—C16—C15 | −22.7 (4) |
O1—Mn1—N3—C11 | 144.4 (4) | N3—C15—C16—N4 | 7.8 (5) |
O2i—Mn1—N3—C11 | −97.9 (3) | C14—C15—C16—N4 | −170.9 (3) |
N2—Mn1—N3—C11 | −1.5 (3) | N3—C15—C16—C17 | −172.7 (3) |
N4—Mn1—N3—C11 | 172.4 (3) | C14—C15—C16—C17 | 8.6 (6) |
N1—Mn1—N3—C11 | 70.2 (3) | N4—C16—C17—C18 | 2.0 (6) |
O1—Mn1—N3—C15 | −44.3 (5) | C15—C16—C17—C18 | −177.4 (4) |
O2i—Mn1—N3—C15 | 73.3 (3) | C16—C17—C18—C19 | 0.6 (7) |
N2—Mn1—N3—C15 | 169.8 (2) | C17—C18—C19—C20 | −2.0 (7) |
N4—Mn1—N3—C15 | −16.4 (2) | C16—N4—C20—C19 | 1.8 (6) |
N1—Mn1—N3—C15 | −118.5 (3) | Mn1—N4—C20—C19 | −157.6 (3) |
O1—Mn1—N4—C20 | −8.0 (3) | C18—C19—C20—N4 | 0.8 (7) |
O2i—Mn1—N4—C20 | 93.6 (3) | Mn1i—O2—C21—O1 | −80.7 (5) |
N2—Mn1—N4—C20 | −155.7 (4) | Mn1i—O2—C21—C22 | 99.7 (5) |
N1—Mn1—N4—C20 | −98.8 (3) | Mn1—O1—C21—O2 | −7.1 (6) |
N3—Mn1—N4—C20 | −179.4 (3) | Mn1—O1—C21—C22 | 172.4 (2) |
O1—Mn1—N4—C16 | −168.0 (3) | O2—C21—C22—C27 | 10.8 (5) |
O2i—Mn1—N4—C16 | −66.4 (3) | O1—C21—C22—C27 | −168.8 (3) |
N2—Mn1—N4—C16 | 44.3 (5) | O2—C21—C22—C23 | −168.9 (3) |
N1—Mn1—N4—C16 | 101.2 (3) | O1—C21—C22—C23 | 11.4 (5) |
N3—Mn1—N4—C16 | 20.6 (2) | C27—C22—C23—C24 | −1.4 (5) |
C5—N1—C1—C2 | 1.2 (6) | C21—C22—C23—C24 | 178.4 (3) |
Mn1—N1—C1—C2 | −168.1 (3) | C22—C23—C24—C25 | 0.4 (5) |
N1—C1—C2—C3 | −0.3 (7) | C22—C23—C24—S1 | 178.1 (3) |
C1—C2—C3—C4 | −1.1 (7) | O3—S1—C24—C23 | 170.4 (3) |
C2—C3—C4—C5 | 1.4 (7) | O5—S1—C24—C23 | −66.8 (4) |
C1—N1—C5—C4 | −0.9 (5) | O4—S1—C24—C23 | 49.5 (4) |
Mn1—N1—C5—C4 | 169.1 (3) | O3—S1—C24—C25 | −11.9 (4) |
C1—N1—C5—C6 | 178.5 (3) | O5—S1—C24—C25 | 110.9 (4) |
Mn1—N1—C5—C6 | −11.5 (4) | O4—S1—C24—C25 | −132.8 (3) |
C3—C4—C5—N1 | −0.4 (6) | C23—C24—C25—C26 | 0.8 (6) |
C3—C4—C5—C6 | −179.8 (4) | S1—C24—C25—C26 | −176.8 (3) |
C10—N2—C6—C7 | 1.4 (5) | C24—C25—C26—C27 | −1.1 (6) |
Mn1—N2—C6—C7 | −179.3 (3) | C25—C26—C27—C22 | 0.1 (6) |
C10—N2—C6—C5 | −178.5 (3) | C23—C22—C27—C26 | 1.1 (6) |
Mn1—N2—C6—C5 | 0.8 (4) | C21—C22—C27—C26 | −178.6 (3) |
N1—C5—C6—N2 | 7.1 (4) | | |
Symmetry code: (i) −x+1, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O4 | 0.85 (4) | 2.13 (4) | 2.956 (6) | 165 (4) |
O1W—H1B···O5ii | 0.85 (5) | 1.98 (2) | 2.793 (5) | 161 (5) |
Symmetry code: (ii) −x+2, −y, −z+1. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.