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The title complex, [MnCl(phen)2(H2O)]2(1,4-BDOA)·2H2O [1,4-BDOA = benzene-1,4-dioxyacetate (C10H8O6) and phen = 1,10-phenanthroline (C12H8N2)], consists of [MnCl(phen)2(H2O)]+ cations, a benzene-1,4-dioxyacetate dianionsand water molecules. In the cation, the Mn atom is six-coordinate with an octahedral geometry comprising four N atoms from two phen ligands, one Cl and one water molecule. The benzene-1,4-dioxyacetate dianion lies on an inversion center. Intermolecular hydrogen bonds and π–π stacking interactions form the supramolecular network structure.
Supporting information
CCDC reference: 225144
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.039
- wR factor = 0.098
- Data-to-parameter ratio = 14.6
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 2
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
H2 O
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
3 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
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
Bis[aquachlorobis(1,10-phenanthroline)manganese(II)] benzene-1,4-dioxyacetate
dihydrate
top
Crystal data top
[MnCl(C12H8N2)2(H2O)]2(C10H8O6)·2H2O | Z = 1 |
Mr = 1197.82 | F(000) = 616 |
Triclinic, P1 | Dx = 1.510 Mg m−3 |
Hall symbol: -P 1 | Melting point: not measured K |
a = 10.030 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.078 (2) Å | Cell parameters from 12078 reflections |
c = 12.858 (3) Å | θ = 3.2–26.7° |
α = 62.13 (3)° | µ = 0.65 mm−1 |
β = 84.36 (3)° | T = 293 K |
γ = 73.23 (3)° | Prism, colorless |
V = 1317.1 (6) Å3 | 0.32 × 0.27 × 0.18 mm |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 5546 independent reflections |
Radiation source: fine-focus sealed tube | 4318 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.025 |
Detector resolution: 10.00 pixels mm-1 | θmax = 26.8°, θmin = 3.2° |
ω scans | h = −12→12 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −14→15 |
Tmin = 0.819, Tmax = 0.892 | l = −16→16 |
12055 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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.099 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0537P)2 + 0.3788P] where P = (Fo2 + 2Fc2)/3 |
5546 reflections | (Δ/σ)max = 0.001 |
381 parameters | Δρmax = 0.43 e Å−3 |
6 restraints | Δρmin = −0.40 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mn1 | 0.17515 (3) | 0.16189 (3) | 0.21543 (3) | 0.02842 (10) | |
Cl1 | 0.04440 (6) | 0.17977 (6) | 0.37854 (5) | 0.03930 (15) | |
O1W | 0.01681 (16) | 0.31390 (16) | 0.08350 (14) | 0.0362 (4) | |
H30B | 0.028 (3) | 0.347 (2) | 0.0109 (10) | 0.054* | |
H30A | −0.047 (2) | 0.363 (2) | 0.1014 (19) | 0.054* | |
O2W | 1.1421 (4) | 0.4219 (4) | 0.3805 (5) | 0.1413 (14) | |
H31A | 1.109 (6) | 0.357 (4) | 0.406 (6) | 0.212* | |
H31B | 1.084 (5) | 0.490 (3) | 0.333 (5) | 0.212* | |
O1 | 0.95987 (17) | 0.57918 (17) | 0.15818 (15) | 0.0428 (4) | |
O2 | 0.81140 (16) | 0.48565 (16) | 0.13570 (14) | 0.0387 (4) | |
O3 | 0.65494 (16) | 0.52592 (17) | 0.30351 (14) | 0.0405 (4) | |
N1 | 0.11898 (19) | −0.01341 (18) | 0.23091 (17) | 0.0333 (4) | |
N2 | 0.27220 (18) | 0.12398 (18) | 0.05925 (16) | 0.0327 (4) | |
N3 | 0.31549 (17) | 0.28634 (17) | 0.19054 (16) | 0.0294 (4) | |
N4 | 0.38393 (18) | 0.02289 (17) | 0.32202 (16) | 0.0306 (4) | |
C1 | 0.0489 (2) | −0.0842 (2) | 0.3182 (2) | 0.0437 (6) | |
H1 | 0.0269 | −0.0654 | 0.3813 | 0.052* | |
C2 | 0.0070 (3) | −0.1857 (3) | 0.3188 (3) | 0.0538 (7) | |
H2 | −0.0405 | −0.2338 | 0.3818 | 0.065* | |
C3 | 0.0366 (3) | −0.2130 (3) | 0.2266 (3) | 0.0524 (7) | |
H3 | 0.0067 | −0.2782 | 0.2248 | 0.063* | |
C4 | 0.1128 (2) | −0.1423 (2) | 0.1338 (2) | 0.0422 (6) | |
C5 | 0.1497 (3) | −0.1658 (3) | 0.0340 (3) | 0.0538 (7) | |
H5 | 0.1197 | −0.2285 | 0.0275 | 0.065* | |
C6 | 0.2271 (3) | −0.0988 (3) | −0.0506 (3) | 0.0551 (7) | |
H6 | 0.2513 | −0.1173 | −0.1137 | 0.066* | |
C7 | 0.2728 (3) | 0.0000 (2) | −0.0451 (2) | 0.0422 (6) | |
C8 | 0.3551 (3) | 0.0714 (3) | −0.1301 (2) | 0.0533 (7) | |
H8 | 0.3829 | 0.0551 | −0.1939 | 0.064* | |
C9 | 0.3943 (3) | 0.1647 (3) | −0.1189 (2) | 0.0512 (7) | |
H9 | 0.4498 | 0.2116 | −0.1742 | 0.061* | |
C10 | 0.3495 (2) | 0.1884 (2) | −0.0230 (2) | 0.0407 (5) | |
H10 | 0.3755 | 0.2531 | −0.0168 | 0.049* | |
C11 | 0.2346 (2) | 0.0296 (2) | 0.0492 (2) | 0.0324 (5) | |
C12 | 0.1528 (2) | −0.0435 (2) | 0.1408 (2) | 0.0326 (5) | |
C13 | 0.2818 (2) | 0.4150 (2) | 0.1267 (2) | 0.0367 (5) | |
H13 | 0.1935 | 0.4578 | 0.0899 | 0.044* | |
C14 | 0.3726 (3) | 0.4888 (2) | 0.1121 (2) | 0.0430 (6) | |
H14 | 0.3448 | 0.5788 | 0.0664 | 0.052* | |
C15 | 0.5022 (2) | 0.4282 (2) | 0.1654 (2) | 0.0396 (5) | |
H15 | 0.5643 | 0.4763 | 0.1553 | 0.048* | |
C16 | 0.5413 (2) | 0.2924 (2) | 0.2358 (2) | 0.0328 (5) | |
C17 | 0.6745 (2) | 0.2219 (3) | 0.2975 (2) | 0.0395 (5) | |
H17 | 0.7394 | 0.2665 | 0.2901 | 0.047* | |
C18 | 0.7067 (2) | 0.0919 (3) | 0.3660 (2) | 0.0407 (6) | |
H18 | 0.7927 | 0.0485 | 0.4068 | 0.049* | |
C19 | 0.6110 (2) | 0.0193 (2) | 0.37698 (19) | 0.0333 (5) | |
C20 | 0.6406 (2) | −0.1169 (2) | 0.4456 (2) | 0.0408 (6) | |
H20 | 0.7252 | −0.1642 | 0.4881 | 0.049* | |
C21 | 0.5456 (3) | −0.1790 (2) | 0.4497 (2) | 0.0441 (6) | |
H21 | 0.5652 | −0.2691 | 0.4933 | 0.053* | |
C22 | 0.4178 (3) | −0.1056 (2) | 0.3873 (2) | 0.0389 (5) | |
H22 | 0.3529 | −0.1491 | 0.3917 | 0.047* | |
C23 | 0.4799 (2) | 0.0853 (2) | 0.31632 (18) | 0.0283 (4) | |
C24 | 0.4440 (2) | 0.2248 (2) | 0.24540 (18) | 0.0274 (4) | |
C25 | 0.8603 (2) | 0.5282 (2) | 0.18947 (19) | 0.0313 (5) | |
C26 | 0.7998 (2) | 0.5154 (2) | 0.3071 (2) | 0.0371 (5) | |
H26B | 0.8475 | 0.4319 | 0.3705 | 0.045* | |
H26A | 0.8128 | 0.5836 | 0.3217 | 0.045* | |
C27 | 0.5833 (2) | 0.5119 (2) | 0.40402 (19) | 0.0327 (5) | |
C28 | 0.6437 (3) | 0.4663 (3) | 0.5133 (2) | 0.0403 (6) | |
H28 | 0.735 (3) | 0.446 (3) | 0.528 (3) | 0.058 (8)* | |
C29 | 0.4396 (2) | 0.5457 (3) | 0.3911 (2) | 0.0407 (6) | |
H29 | 0.404 (3) | 0.576 (3) | 0.317 (2) | 0.046 (7)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.02759 (17) | 0.03185 (18) | 0.02970 (18) | −0.01050 (13) | 0.00263 (12) | −0.01624 (14) |
Cl1 | 0.0383 (3) | 0.0478 (3) | 0.0307 (3) | −0.0096 (2) | 0.0050 (2) | −0.0192 (3) |
O1W | 0.0348 (8) | 0.0414 (9) | 0.0286 (8) | −0.0031 (7) | 0.0039 (7) | −0.0177 (7) |
O2W | 0.119 (3) | 0.120 (3) | 0.173 (4) | −0.023 (2) | −0.054 (3) | −0.052 (3) |
O1 | 0.0417 (9) | 0.0544 (10) | 0.0437 (10) | −0.0263 (8) | 0.0169 (8) | −0.0273 (9) |
O2 | 0.0367 (8) | 0.0512 (10) | 0.0374 (9) | −0.0151 (7) | 0.0085 (7) | −0.0273 (8) |
O3 | 0.0311 (8) | 0.0637 (11) | 0.0322 (9) | −0.0173 (8) | 0.0123 (7) | −0.0262 (8) |
N1 | 0.0324 (9) | 0.0373 (10) | 0.0347 (10) | −0.0136 (8) | 0.0050 (8) | −0.0186 (9) |
N2 | 0.0314 (9) | 0.0335 (9) | 0.0316 (10) | −0.0072 (8) | 0.0038 (8) | −0.0151 (8) |
N3 | 0.0277 (9) | 0.0293 (9) | 0.0292 (10) | −0.0069 (7) | −0.0007 (7) | −0.0120 (8) |
N4 | 0.0324 (9) | 0.0306 (9) | 0.0293 (10) | −0.0090 (8) | 0.0020 (7) | −0.0142 (8) |
C1 | 0.0389 (13) | 0.0454 (14) | 0.0486 (15) | −0.0177 (11) | 0.0112 (11) | −0.0214 (12) |
C2 | 0.0471 (15) | 0.0447 (15) | 0.070 (2) | −0.0239 (13) | 0.0125 (14) | −0.0222 (14) |
C3 | 0.0454 (15) | 0.0411 (14) | 0.080 (2) | −0.0185 (12) | 0.0015 (14) | −0.0313 (15) |
C4 | 0.0350 (12) | 0.0388 (13) | 0.0585 (17) | −0.0052 (10) | −0.0066 (11) | −0.0282 (12) |
C5 | 0.0508 (15) | 0.0517 (16) | 0.078 (2) | −0.0050 (13) | −0.0101 (15) | −0.0476 (16) |
C6 | 0.0583 (17) | 0.0608 (17) | 0.0586 (18) | 0.0013 (14) | −0.0078 (14) | −0.0456 (16) |
C7 | 0.0429 (13) | 0.0450 (13) | 0.0357 (13) | 0.0027 (11) | −0.0035 (10) | −0.0238 (11) |
C8 | 0.0621 (17) | 0.0546 (16) | 0.0339 (14) | 0.0023 (14) | 0.0067 (12) | −0.0242 (13) |
C9 | 0.0531 (16) | 0.0457 (14) | 0.0363 (14) | −0.0036 (12) | 0.0148 (12) | −0.0121 (12) |
C10 | 0.0398 (12) | 0.0364 (12) | 0.0399 (14) | −0.0076 (10) | 0.0073 (10) | −0.0153 (11) |
C11 | 0.0292 (11) | 0.0336 (11) | 0.0326 (12) | −0.0002 (9) | −0.0022 (9) | −0.0181 (10) |
C12 | 0.0270 (10) | 0.0331 (11) | 0.0401 (13) | −0.0034 (9) | −0.0027 (9) | −0.0206 (10) |
C13 | 0.0344 (12) | 0.0322 (11) | 0.0380 (13) | −0.0064 (9) | −0.0028 (10) | −0.0125 (10) |
C14 | 0.0485 (14) | 0.0312 (12) | 0.0469 (15) | −0.0146 (11) | 0.0025 (11) | −0.0141 (11) |
C15 | 0.0424 (13) | 0.0423 (13) | 0.0419 (14) | −0.0222 (11) | 0.0059 (10) | −0.0204 (11) |
C16 | 0.0315 (11) | 0.0424 (12) | 0.0315 (12) | −0.0147 (10) | 0.0047 (9) | −0.0208 (10) |
C17 | 0.0308 (11) | 0.0540 (15) | 0.0414 (14) | −0.0176 (11) | 0.0033 (10) | −0.0252 (12) |
C18 | 0.0253 (11) | 0.0571 (15) | 0.0414 (14) | −0.0071 (11) | −0.0029 (10) | −0.0257 (12) |
C19 | 0.0298 (11) | 0.0397 (12) | 0.0275 (11) | −0.0023 (9) | 0.0000 (9) | −0.0170 (10) |
C20 | 0.0365 (12) | 0.0425 (13) | 0.0330 (13) | 0.0027 (11) | −0.0044 (10) | −0.0156 (11) |
C21 | 0.0554 (15) | 0.0294 (11) | 0.0359 (13) | −0.0006 (11) | 0.0005 (11) | −0.0118 (11) |
C22 | 0.0439 (13) | 0.0338 (12) | 0.0384 (13) | −0.0109 (10) | 0.0029 (10) | −0.0163 (11) |
C23 | 0.0286 (10) | 0.0317 (11) | 0.0250 (11) | −0.0055 (9) | 0.0022 (8) | −0.0152 (9) |
C24 | 0.0267 (10) | 0.0341 (11) | 0.0246 (10) | −0.0094 (9) | 0.0025 (8) | −0.0157 (9) |
C25 | 0.0283 (10) | 0.0313 (11) | 0.0312 (12) | −0.0061 (9) | 0.0046 (9) | −0.0139 (10) |
C26 | 0.0323 (11) | 0.0493 (14) | 0.0366 (13) | −0.0158 (10) | 0.0101 (9) | −0.0244 (11) |
C27 | 0.0348 (11) | 0.0354 (11) | 0.0309 (12) | −0.0132 (9) | 0.0114 (9) | −0.0177 (10) |
C28 | 0.0287 (11) | 0.0542 (15) | 0.0362 (13) | −0.0096 (11) | 0.0076 (10) | −0.0218 (12) |
C29 | 0.0365 (12) | 0.0570 (15) | 0.0260 (12) | −0.0112 (11) | 0.0027 (10) | −0.0184 (11) |
Geometric parameters (Å, º) top
Mn1—Cl1 | 2.426 (1) | C8—C9 | 1.365 (4) |
Mn1—O1W | 2.169 (2) | C8—H8 | 0.9300 |
Mn1—N1 | 2.261 (2) | C9—C10 | 1.397 (4) |
Mn1—N2 | 2.326 (2) | C9—H9 | 0.9300 |
Mn1—N3 | 2.242 (2) | C10—H10 | 0.9300 |
Mn1—N4 | 2.338 (2) | C11—C12 | 1.447 (3) |
O1W—H30B | 0.83 (2) | C13—C14 | 1.392 (3) |
O1W—H30A | 0.83 (2) | C13—H13 | 0.9300 |
O2W—H31A | 0.85 (6) | C14—C15 | 1.361 (4) |
O2W—H31B | 0.84 (5) | C14—H14 | 0.9300 |
O1—C25 | 1.258 (3) | C15—C16 | 1.405 (3) |
O2—C25 | 1.236 (3) | C15—H15 | 0.9300 |
O3—C27 | 1.378 (3) | C16—C24 | 1.406 (3) |
O3—C26 | 1.425 (3) | C16—C17 | 1.436 (3) |
N1—C1 | 1.334 (3) | C17—C18 | 1.347 (4) |
N1—C12 | 1.354 (3) | C17—H17 | 0.9300 |
N2—C10 | 1.320 (3) | C18—C19 | 1.433 (3) |
N2—C11 | 1.362 (3) | C18—H18 | 0.9300 |
N3—C13 | 1.327 (3) | C19—C20 | 1.409 (3) |
N3—C24 | 1.359 (3) | C19—C23 | 1.410 (3) |
N4—C22 | 1.327 (3) | C20—C21 | 1.356 (4) |
N4—C23 | 1.362 (3) | C20—H20 | 0.9300 |
C1—C2 | 1.402 (4) | C21—C22 | 1.399 (3) |
C1—H1 | 0.9300 | C21—H21 | 0.9300 |
C2—C3 | 1.358 (4) | C22—H22 | 0.9300 |
C2—H2 | 0.9300 | C23—C24 | 1.441 (3) |
C3—C4 | 1.408 (4) | C25—C26 | 1.528 (3) |
C3—H3 | 0.9300 | C26—H26B | 0.9700 |
C4—C12 | 1.406 (3) | C26—H26A | 0.9700 |
C4—C5 | 1.432 (4) | C27—C28 | 1.377 (3) |
C5—C6 | 1.347 (4) | C27—C29 | 1.384 (3) |
C5—H5 | 0.9300 | C28—C29i | 1.390 (3) |
C6—C7 | 1.429 (4) | C28—H28 | 0.90 (3) |
C6—H6 | 0.9300 | C29—C28i | 1.390 (3) |
C7—C8 | 1.404 (4) | C29—H29 | 0.91 (3) |
C7—C11 | 1.406 (3) | | |
| | | |
O1W—Mn1—Cl1 | 93.84 (5) | C9—C10—H10 | 118.3 |
O1W—Mn1—N1 | 98.75 (7) | N2—C11—C7 | 122.9 (2) |
O1W—Mn1—N2 | 83.90 (7) | N2—C11—C12 | 117.85 (19) |
O1W—Mn1—N3 | 96.23 (7) | C7—C11—C12 | 119.3 (2) |
O1W—Mn1—N4 | 165.48 (6) | N1—C12—C4 | 122.8 (2) |
N1—Mn1—Cl1 | 97.68 (6) | N1—C12—C11 | 117.76 (19) |
N1—Mn1—N2 | 72.55 (7) | C4—C12—C11 | 119.4 (2) |
N1—Mn1—N4 | 88.98 (7) | N3—C13—C14 | 123.0 (2) |
N2—Mn1—Cl1 | 169.42 (5) | N3—C13—H13 | 118.5 |
N2—Mn1—N4 | 86.77 (7) | C14—C13—H13 | 118.5 |
N3—Mn1—Cl1 | 99.53 (5) | C15—C14—C13 | 119.5 (2) |
N3—Mn1—N1 | 156.31 (7) | C15—C14—H14 | 120.3 |
N3—Mn1—N2 | 91.00 (7) | C13—C14—H14 | 120.3 |
N3—Mn1—N4 | 72.80 (7) | C14—C15—C16 | 119.4 (2) |
N4—Mn1—Cl1 | 97.30 (5) | C14—C15—H15 | 120.3 |
Mn1—O1W—H30B | 124.5 (17) | C16—C15—H15 | 120.3 |
Mn1—O1W—H30A | 119.8 (17) | C15—C16—C24 | 117.6 (2) |
H30B—O1W—H30A | 111.5 (16) | C15—C16—C17 | 122.7 (2) |
H31A—O2W—H31B | 110 (6) | C24—C16—C17 | 119.6 (2) |
C27—O3—C26 | 117.49 (17) | C18—C17—C16 | 120.8 (2) |
C1—N1—C12 | 118.0 (2) | C18—C17—H17 | 119.6 |
C1—N1—Mn1 | 125.03 (17) | C16—C17—H17 | 119.6 |
C12—N1—Mn1 | 116.85 (15) | C17—C18—C19 | 121.2 (2) |
C10—N2—C11 | 117.8 (2) | C17—C18—H18 | 119.4 |
C10—N2—Mn1 | 127.74 (16) | C19—C18—H18 | 119.4 |
C11—N2—Mn1 | 114.32 (14) | C20—C19—C23 | 117.1 (2) |
C13—N3—C24 | 118.12 (19) | C20—C19—C18 | 123.5 (2) |
C13—N3—Mn1 | 124.70 (15) | C23—C19—C18 | 119.4 (2) |
C24—N3—Mn1 | 117.18 (14) | C21—C20—C19 | 120.0 (2) |
C22—N4—C23 | 117.56 (19) | C21—C20—H20 | 120.0 |
C22—N4—Mn1 | 128.44 (16) | C19—C20—H20 | 120.0 |
C23—N4—Mn1 | 113.99 (13) | C20—C21—C22 | 119.0 (2) |
N1—C1—C2 | 122.7 (3) | C20—C21—H21 | 120.5 |
N1—C1—H1 | 118.6 | C22—C21—H21 | 120.5 |
C2—C1—H1 | 118.6 | N4—C22—C21 | 123.6 (2) |
C3—C2—C1 | 119.3 (3) | N4—C22—H22 | 118.2 |
C3—C2—H2 | 120.3 | C21—C22—H22 | 118.2 |
C1—C2—H2 | 120.3 | N4—C23—C19 | 122.7 (2) |
C2—C3—C4 | 119.7 (2) | N4—C23—C24 | 117.83 (18) |
C2—C3—H3 | 120.2 | C19—C23—C24 | 119.4 (2) |
C4—C3—H3 | 120.2 | N3—C24—C16 | 122.3 (2) |
C12—C4—C3 | 117.4 (2) | N3—C24—C23 | 118.19 (19) |
C12—C4—C5 | 119.4 (2) | C16—C24—C23 | 119.48 (19) |
C3—C4—C5 | 123.3 (2) | O2—C25—O1 | 126.0 (2) |
C6—C5—C4 | 121.1 (2) | O2—C25—C26 | 118.56 (19) |
C6—C5—H5 | 119.4 | O1—C25—C26 | 115.4 (2) |
C4—C5—H5 | 119.4 | O3—C26—C25 | 109.14 (18) |
C5—C6—C7 | 121.1 (3) | O3—C26—H26B | 109.9 |
C5—C6—H6 | 119.4 | C25—C26—H26B | 109.9 |
C7—C6—H6 | 119.4 | O3—C26—H26A | 109.9 |
C8—C7—C11 | 117.1 (2) | C25—C26—H26A | 109.9 |
C8—C7—C6 | 123.3 (2) | H26B—C26—H26A | 108.3 |
C11—C7—C6 | 119.6 (2) | C28—C27—O3 | 125.1 (2) |
C9—C8—C7 | 119.9 (2) | C28—C27—C29 | 119.2 (2) |
C9—C8—H8 | 120.0 | O3—C27—C29 | 115.7 (2) |
C7—C8—H8 | 120.0 | C27—C28—C29i | 119.9 (2) |
C8—C9—C10 | 118.9 (3) | C27—C28—H28 | 124.6 (19) |
C8—C9—H9 | 120.6 | C29i—C28—H28 | 115.5 (19) |
C10—C9—H9 | 120.6 | C27—C29—C28i | 120.9 (2) |
N2—C10—C9 | 123.5 (2) | C27—C29—H29 | 116.4 (16) |
N2—C10—H10 | 118.3 | C28i—C29—H29 | 122.6 (16) |
| | | |
O1W—Mn1—N1—C1 | −102.39 (19) | C6—C7—C11—N2 | −178.9 (2) |
N3—Mn1—N1—C1 | 129.0 (2) | C8—C7—C11—C12 | −178.4 (2) |
N2—Mn1—N1—C1 | 176.9 (2) | C6—C7—C11—C12 | 1.7 (3) |
N4—Mn1—N1—C1 | 89.95 (19) | C1—N1—C12—C4 | 2.4 (3) |
Cl1—Mn1—N1—C1 | −7.28 (19) | Mn1—N1—C12—C4 | −174.02 (16) |
O1W—Mn1—N1—C12 | 73.74 (16) | C1—N1—C12—C11 | −177.1 (2) |
N3—Mn1—N1—C12 | −54.9 (3) | Mn1—N1—C12—C11 | 6.5 (2) |
N2—Mn1—N1—C12 | −6.99 (15) | C3—C4—C12—N1 | −1.2 (3) |
N4—Mn1—N1—C12 | −93.92 (16) | C5—C4—C12—N1 | 178.4 (2) |
Cl1—Mn1—N1—C12 | 168.85 (15) | C3—C4—C12—C11 | 178.3 (2) |
O1W—Mn1—N2—C10 | 80.5 (2) | C5—C4—C12—C11 | −2.1 (3) |
N3—Mn1—N2—C10 | −15.64 (19) | N2—C11—C12—N1 | −0.1 (3) |
N1—Mn1—N2—C10 | −178.3 (2) | C7—C11—C12—N1 | 179.36 (19) |
N4—Mn1—N2—C10 | −88.4 (2) | N2—C11—C12—C4 | −179.59 (19) |
Cl1—Mn1—N2—C10 | 158.7 (2) | C7—C11—C12—C4 | −0.1 (3) |
O1W—Mn1—N2—C11 | −94.40 (15) | C24—N3—C13—C14 | 1.0 (3) |
N3—Mn1—N2—C11 | 169.44 (15) | Mn1—N3—C13—C14 | −179.19 (18) |
N1—Mn1—N2—C11 | 6.78 (14) | N3—C13—C14—C15 | −0.2 (4) |
N4—Mn1—N2—C11 | 96.73 (15) | C13—C14—C15—C16 | −1.0 (4) |
Cl1—Mn1—N2—C11 | −16.3 (4) | C14—C15—C16—C24 | 1.4 (3) |
O1W—Mn1—N3—C13 | 9.97 (18) | C14—C15—C16—C17 | −178.2 (2) |
N1—Mn1—N3—C13 | 139.0 (2) | C15—C16—C17—C18 | 178.6 (2) |
N2—Mn1—N3—C13 | 93.94 (18) | C24—C16—C17—C18 | −1.0 (3) |
N4—Mn1—N3—C13 | −179.76 (19) | C16—C17—C18—C19 | 1.7 (4) |
Cl1—Mn1—N3—C13 | −85.00 (18) | C17—C18—C19—C20 | 178.8 (2) |
O1W—Mn1—N3—C24 | −170.20 (15) | C17—C18—C19—C23 | −0.9 (3) |
N1—Mn1—N3—C24 | −41.2 (3) | C23—C19—C20—C21 | 1.0 (3) |
N2—Mn1—N3—C24 | −86.23 (15) | C18—C19—C20—C21 | −178.6 (2) |
N4—Mn1—N3—C24 | 0.07 (14) | C19—C20—C21—C22 | −1.5 (4) |
Cl1—Mn1—N3—C24 | 94.83 (15) | C23—N4—C22—C21 | 0.0 (3) |
O1W—Mn1—N4—C22 | −138.6 (3) | Mn1—N4—C22—C21 | −178.56 (17) |
N3—Mn1—N4—C22 | 179.3 (2) | C20—C21—C22—N4 | 1.0 (4) |
N1—Mn1—N4—C22 | −16.05 (19) | C22—N4—C23—C19 | −0.5 (3) |
N2—Mn1—N4—C22 | −88.6 (2) | Mn1—N4—C23—C19 | 178.30 (16) |
Cl1—Mn1—N4—C22 | 81.56 (19) | C22—N4—C23—C24 | 179.85 (19) |
O1W—Mn1—N4—C23 | 42.8 (3) | Mn1—N4—C23—C24 | −1.4 (2) |
N3—Mn1—N4—C23 | 0.70 (14) | C20—C19—C23—N4 | 0.0 (3) |
N1—Mn1—N4—C23 | 165.32 (14) | C18—C19—C23—N4 | 179.7 (2) |
N2—Mn1—N4—C23 | 92.74 (15) | C20—C19—C23—C24 | 179.64 (19) |
Cl1—Mn1—N4—C23 | −97.07 (14) | C18—C19—C23—C24 | −0.7 (3) |
C12—N1—C1—C2 | −1.3 (4) | C13—N3—C24—C16 | −0.5 (3) |
Mn1—N1—C1—C2 | 174.76 (19) | Mn1—N3—C24—C16 | 179.63 (16) |
N1—C1—C2—C3 | −0.9 (4) | C13—N3—C24—C23 | 179.03 (19) |
C1—C2—C3—C4 | 2.1 (4) | Mn1—N3—C24—C23 | −0.8 (2) |
C2—C3—C4—C12 | −1.1 (4) | C15—C16—C24—N3 | −0.7 (3) |
C2—C3—C4—C5 | 179.3 (3) | C17—C16—C24—N3 | 179.0 (2) |
C12—C4—C5—C6 | 2.9 (4) | C15—C16—C24—C23 | 179.8 (2) |
C3—C4—C5—C6 | −177.5 (3) | C17—C16—C24—C23 | −0.6 (3) |
C4—C5—C6—C7 | −1.3 (4) | N4—C23—C24—N3 | 1.5 (3) |
C5—C6—C7—C8 | 179.1 (3) | C19—C23—C24—N3 | −178.19 (19) |
C5—C6—C7—C11 | −1.0 (4) | N4—C23—C24—C16 | −178.94 (19) |
C11—C7—C8—C9 | −0.1 (4) | C19—C23—C24—C16 | 1.4 (3) |
C6—C7—C8—C9 | 179.8 (3) | C27—O3—C26—C25 | 177.65 (18) |
C7—C8—C9—C10 | −0.9 (4) | O2—C25—C26—O3 | −33.1 (3) |
C11—N2—C10—C9 | −0.1 (3) | O1—C25—C26—O3 | 148.8 (2) |
Mn1—N2—C10—C9 | −174.85 (18) | C26—O3—C27—C28 | −12.0 (3) |
C8—C9—C10—N2 | 1.0 (4) | C26—O3—C27—C29 | 168.8 (2) |
C10—N2—C11—C7 | −0.9 (3) | O3—C27—C28—C29i | −178.9 (2) |
Mn1—N2—C11—C7 | 174.52 (17) | C29—C27—C28—C29i | 0.3 (4) |
C10—N2—C11—C12 | 178.48 (19) | C28—C27—C29—C28i | −0.3 (4) |
Mn1—N2—C11—C12 | −6.1 (2) | O3—C27—C29—C28i | 179.0 (2) |
C8—C7—C11—N2 | 1.0 (3) | | |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H30B···O1ii | 0.83 (2) | 1.93 (2) | 2.767 (2) | 175 (3) |
O1W—H30A···O2iii | 0.83 (2) | 1.92 (2) | 2.750 (2) | 177 (3) |
O2W—H31A···Cl1iv | 0.85 (6) | 2.58 (4) | 3.352 (4) | 152 (7) |
O2W—H31B···O1 | 0.84 (5) | 2.29 (5) | 3.012 (5) | 143 (7) |
Symmetry codes: (ii) −x+1, −y+1, −z; (iii) x−1, y, z; (iv) x+1, y, z. |
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