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A novel manganese(III)–porphyrin complex, namely, catena-poly[[chloridomanganese(III)]-μ2-5,10,15,20-tetrakis(pyridin-3-yl)-21H,23H-porphinato(2−)-κ5N21,N22,N23,N24:N5], [MnCl(C40H24N8)]n, 1, was prepared by the hydrothermal reaction of manganese chloride with 5,10,15,20-tetrakis(pyridin-3-yl)-21H,23H-porphine. The crystal structure was determined by single-crystal X-ray diffraction. The porphyrin macrocycle exhibits a saddle-like distortion geometry. The MnIII atom has a six-coordination geometry. Each porphyrin unit links to two neighbouring units to yield a one-dimensional coordination polymer. These chains are further interlinked by hydrogen bonds to form a two-dimensional network. The complex shows red photoluminescence emission bands in ethanol solution, which can be attributed to ligand-to-ligand charge transfer (LLCT) accompanied by partial metal-to-ligand charge transfer (MLCT), as revealed by TDDFT calculations.
Supporting information
CCDC reference: 1977056
Data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXT2018 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 2005) and ASP
(Chen, 2006); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010).
catena-Poly[[chloridomanganese(III)]-µ
2-5,10,15,20-tetrakis(pyridin-3-yl)-21
H,23
H-porphinato(2-)-
κ5N21,
N22,
N23,
N24:
N5]
top
Crystal data top
[MnCl(C40H24N8)] | Dx = 1.488 Mg m−3 |
Mr = 707.06 | Melting point: not measured K |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 9.5189 (4) Å | Cell parameters from 6010 reflections |
b = 14.2450 (5) Å | θ = 3.8–28.8° |
c = 23.4079 (9) Å | µ = 0.55 mm−1 |
β = 95.920 (3)° | T = 293 K |
V = 3157.1 (2) Å3 | Block, black |
Z = 4 | 0.21 × 0.15 × 0.13 mm |
F(000) = 1448 | |
Data collection top
Rigaku OD SuperNova (Mo) X-ray Source diffractometer | 5560 independent reflections |
Radiation source: micro-focus sealed X-ray tube | 4759 reflections with I > 2σ(I) |
Detector resolution: 8.0894 pixels mm-1 | Rint = 0.018 |
ω scans | θmax = 25.0°, θmin = 3.5° |
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2015) | h = −11→11 |
Tmin = 0.906, Tmax = 0.931 | k = −14→16 |
12826 measured reflections | l = −27→19 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.037 | H-atom parameters constrained |
wR(F2) = 0.098 | w = 1/[σ2(Fo2) + (0.0448P)2 + 1.8589P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.001 |
5560 reflections | Δρmax = 0.42 e Å−3 |
451 parameters | Δρmin = −0.36 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mn1 | 0.53315 (3) | 0.51127 (2) | 0.18745 (2) | 0.02493 (11) | |
Cl1 | 0.30211 (6) | 0.57552 (5) | 0.14745 (3) | 0.04700 (18) | |
N1 | 0.46986 (18) | 0.38903 (12) | 0.22076 (7) | 0.0261 (4) | |
N2 | 0.57766 (18) | 0.44246 (12) | 0.11624 (7) | 0.0261 (4) | |
N3 | 0.61812 (18) | 0.62870 (12) | 0.15821 (7) | 0.0248 (4) | |
N4 | 0.51138 (19) | 0.57451 (12) | 0.26256 (7) | 0.0269 (4) | |
N5 | 0.5870 (3) | 0.03307 (18) | 0.11457 (13) | 0.0700 (8) | |
N6 | 1.0321 (2) | 0.63201 (17) | 0.00385 (9) | 0.0474 (6) | |
N7 | 0.72104 (19) | 0.96742 (13) | 0.27828 (8) | 0.0308 (4) | |
N8 | 0.5205 (4) | 0.38846 (19) | 0.47868 (10) | 0.0693 (8) | |
C1 | 0.4436 (2) | 0.37197 (16) | 0.27688 (9) | 0.0290 (5) | |
C2 | 0.4086 (3) | 0.27496 (16) | 0.28289 (10) | 0.0365 (6) | |
H2A | 0.387585 | 0.245471 | 0.316413 | 0.044* | |
C3 | 0.4118 (3) | 0.23446 (16) | 0.23143 (10) | 0.0372 (6) | |
H3A | 0.390298 | 0.172147 | 0.222485 | 0.045* | |
C4 | 0.4540 (2) | 0.30382 (15) | 0.19282 (9) | 0.0285 (5) | |
C5 | 0.4900 (2) | 0.28457 (16) | 0.13776 (10) | 0.0304 (5) | |
C6 | 0.5500 (2) | 0.34957 (16) | 0.10322 (9) | 0.0294 (5) | |
C7 | 0.6006 (3) | 0.32772 (17) | 0.04943 (10) | 0.0386 (6) | |
H7A | 0.591766 | 0.270236 | 0.030574 | 0.046* | |
C8 | 0.6632 (3) | 0.40463 (17) | 0.03091 (10) | 0.0379 (6) | |
H8A | 0.706655 | 0.410062 | −0.002742 | 0.045* | |
C9 | 0.6506 (2) | 0.47688 (16) | 0.07259 (9) | 0.0285 (5) | |
C10 | 0.7038 (2) | 0.56732 (16) | 0.06973 (9) | 0.0276 (5) | |
C11 | 0.6788 (2) | 0.63898 (15) | 0.10799 (9) | 0.0282 (5) | |
C12 | 0.7061 (3) | 0.73639 (17) | 0.09892 (10) | 0.0379 (6) | |
H12A | 0.748395 | 0.761748 | 0.068313 | 0.045* | |
C13 | 0.6597 (3) | 0.78459 (16) | 0.14264 (10) | 0.0364 (6) | |
H13A | 0.661286 | 0.849422 | 0.147317 | 0.044* | |
C14 | 0.6071 (2) | 0.71704 (15) | 0.18080 (9) | 0.0269 (5) | |
C15 | 0.5596 (2) | 0.73716 (15) | 0.23377 (9) | 0.0266 (5) | |
C16 | 0.5190 (2) | 0.66947 (15) | 0.27223 (9) | 0.0282 (5) | |
C17 | 0.4865 (3) | 0.68838 (17) | 0.32943 (10) | 0.0403 (6) | |
H17A | 0.483226 | 0.747261 | 0.346399 | 0.048* | |
C18 | 0.4615 (3) | 0.60598 (18) | 0.35418 (10) | 0.0422 (6) | |
H18A | 0.438947 | 0.597175 | 0.391532 | 0.051* | |
C19 | 0.4760 (2) | 0.53402 (17) | 0.31243 (9) | 0.0314 (5) | |
C20 | 0.4498 (2) | 0.43856 (16) | 0.32072 (9) | 0.0314 (5) | |
C21 | 0.5840 (3) | 0.1212 (2) | 0.13315 (14) | 0.0592 (8) | |
H21A | 0.658100 | 0.141035 | 0.159378 | 0.071* | |
C22 | 0.4790 (3) | 0.18577 (16) | 0.11645 (10) | 0.0347 (5) | |
C23 | 0.3685 (3) | 0.15530 (19) | 0.07808 (11) | 0.0470 (7) | |
H23A | 0.294807 | 0.195670 | 0.065721 | 0.056* | |
C24 | 0.3691 (4) | 0.0643 (2) | 0.05841 (13) | 0.0597 (8) | |
H24A | 0.295726 | 0.042024 | 0.032681 | 0.072* | |
C25 | 0.4798 (4) | 0.0073 (2) | 0.07744 (15) | 0.0632 (9) | |
H25A | 0.479674 | −0.053741 | 0.063298 | 0.076* | |
C26 | 0.9382 (3) | 0.61381 (18) | 0.04065 (10) | 0.0388 (6) | |
H26A | 0.967888 | 0.617434 | 0.079698 | 0.047* | |
C27 | 0.7982 (2) | 0.58969 (16) | 0.02431 (9) | 0.0299 (5) | |
C28 | 0.7557 (3) | 0.58433 (18) | −0.03354 (10) | 0.0384 (6) | |
H28A | 0.663564 | 0.567166 | −0.046451 | 0.046* | |
C29 | 0.8517 (3) | 0.60483 (19) | −0.07231 (10) | 0.0440 (6) | |
H29A | 0.824931 | 0.603038 | −0.111644 | 0.053* | |
C30 | 0.9860 (3) | 0.62764 (19) | −0.05162 (11) | 0.0462 (7) | |
H30A | 1.049841 | 0.641059 | −0.078018 | 0.055* | |
C31 | 0.6987 (2) | 0.87867 (16) | 0.26209 (9) | 0.0309 (5) | |
H31A | 0.777197 | 0.842164 | 0.256587 | 0.037* | |
C32 | 0.5673 (2) | 0.83681 (15) | 0.25286 (9) | 0.0265 (5) | |
C33 | 0.4513 (2) | 0.89075 (17) | 0.26223 (10) | 0.0347 (5) | |
H33A | 0.361051 | 0.865089 | 0.257610 | 0.042* | |
C34 | 0.4714 (3) | 0.98318 (17) | 0.27852 (11) | 0.0394 (6) | |
H34A | 0.394757 | 1.021074 | 0.284625 | 0.047* | |
C35 | 0.6069 (3) | 1.01845 (16) | 0.28560 (10) | 0.0346 (5) | |
H35A | 0.619310 | 1.081127 | 0.296038 | 0.041* | |
C36 | 0.5316 (3) | 0.4174 (2) | 0.42459 (11) | 0.0520 (7) | |
H36A | 0.615005 | 0.446732 | 0.416956 | 0.062* | |
C37 | 0.4264 (3) | 0.40624 (16) | 0.37959 (10) | 0.0372 (6) | |
C38 | 0.3029 (3) | 0.3627 (2) | 0.39138 (12) | 0.0507 (7) | |
H38A | 0.229239 | 0.354387 | 0.362502 | 0.061* | |
C39 | 0.2900 (4) | 0.3319 (2) | 0.44624 (14) | 0.0680 (10) | |
H39A | 0.208529 | 0.301258 | 0.454838 | 0.082* | |
C40 | 0.3987 (5) | 0.3469 (2) | 0.48775 (13) | 0.0743 (11) | |
H40A | 0.387552 | 0.327000 | 0.524851 | 0.089* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0295 (2) | 0.01878 (18) | 0.02758 (19) | −0.00305 (14) | 0.00787 (13) | −0.00290 (13) |
Cl1 | 0.0322 (3) | 0.0521 (4) | 0.0564 (4) | 0.0018 (3) | 0.0033 (3) | −0.0009 (3) |
N1 | 0.0264 (10) | 0.0223 (10) | 0.0305 (10) | −0.0027 (8) | 0.0071 (7) | −0.0019 (7) |
N2 | 0.0260 (10) | 0.0235 (10) | 0.0293 (10) | −0.0011 (8) | 0.0062 (7) | −0.0010 (7) |
N3 | 0.0272 (10) | 0.0203 (9) | 0.0275 (9) | −0.0004 (8) | 0.0061 (7) | −0.0025 (7) |
N4 | 0.0324 (10) | 0.0211 (10) | 0.0281 (10) | −0.0013 (8) | 0.0072 (7) | −0.0019 (7) |
N5 | 0.0755 (19) | 0.0336 (14) | 0.100 (2) | 0.0084 (13) | 0.0019 (16) | −0.0176 (14) |
N6 | 0.0384 (12) | 0.0551 (15) | 0.0503 (14) | −0.0078 (11) | 0.0126 (10) | 0.0051 (11) |
N7 | 0.0322 (11) | 0.0228 (10) | 0.0370 (11) | −0.0006 (8) | 0.0020 (8) | −0.0031 (8) |
N8 | 0.118 (3) | 0.0507 (16) | 0.0372 (14) | 0.0126 (17) | −0.0033 (14) | 0.0029 (12) |
C1 | 0.0275 (12) | 0.0277 (12) | 0.0327 (12) | −0.0002 (10) | 0.0072 (9) | 0.0022 (9) |
C2 | 0.0467 (15) | 0.0249 (12) | 0.0393 (13) | −0.0031 (11) | 0.0106 (11) | 0.0051 (10) |
C3 | 0.0465 (15) | 0.0204 (12) | 0.0455 (14) | −0.0043 (11) | 0.0090 (11) | −0.0008 (10) |
C4 | 0.0273 (12) | 0.0222 (11) | 0.0363 (12) | −0.0024 (9) | 0.0047 (9) | −0.0014 (9) |
C5 | 0.0286 (12) | 0.0248 (12) | 0.0380 (13) | −0.0017 (10) | 0.0045 (9) | −0.0045 (10) |
C6 | 0.0285 (12) | 0.0241 (12) | 0.0365 (12) | −0.0019 (9) | 0.0073 (9) | −0.0062 (9) |
C7 | 0.0434 (15) | 0.0306 (13) | 0.0447 (14) | −0.0056 (11) | 0.0190 (11) | −0.0149 (11) |
C8 | 0.0395 (14) | 0.0374 (14) | 0.0398 (13) | −0.0060 (11) | 0.0192 (10) | −0.0115 (11) |
C9 | 0.0256 (12) | 0.0277 (12) | 0.0330 (12) | 0.0002 (9) | 0.0065 (9) | −0.0035 (9) |
C10 | 0.0276 (12) | 0.0276 (12) | 0.0282 (11) | 0.0000 (9) | 0.0063 (9) | −0.0011 (9) |
C11 | 0.0298 (12) | 0.0243 (12) | 0.0313 (12) | −0.0015 (10) | 0.0067 (9) | 0.0008 (9) |
C12 | 0.0528 (16) | 0.0269 (13) | 0.0364 (13) | −0.0066 (11) | 0.0163 (11) | 0.0023 (10) |
C13 | 0.0512 (15) | 0.0189 (12) | 0.0405 (13) | −0.0021 (11) | 0.0116 (11) | 0.0004 (10) |
C14 | 0.0288 (12) | 0.0200 (11) | 0.0322 (12) | −0.0004 (9) | 0.0042 (9) | −0.0010 (9) |
C15 | 0.0258 (11) | 0.0199 (11) | 0.0341 (12) | −0.0005 (9) | 0.0030 (9) | −0.0034 (9) |
C16 | 0.0317 (12) | 0.0236 (12) | 0.0300 (12) | −0.0012 (9) | 0.0058 (9) | −0.0042 (9) |
C17 | 0.0579 (17) | 0.0284 (13) | 0.0367 (13) | −0.0016 (12) | 0.0152 (11) | −0.0088 (10) |
C18 | 0.0624 (17) | 0.0350 (14) | 0.0316 (13) | −0.0012 (13) | 0.0168 (11) | −0.0028 (11) |
C19 | 0.0373 (13) | 0.0295 (13) | 0.0285 (12) | −0.0021 (10) | 0.0081 (9) | −0.0017 (9) |
C20 | 0.0353 (13) | 0.0289 (13) | 0.0310 (12) | −0.0004 (10) | 0.0078 (9) | 0.0017 (9) |
C21 | 0.0568 (19) | 0.0362 (16) | 0.082 (2) | 0.0036 (14) | −0.0059 (15) | −0.0185 (15) |
C22 | 0.0420 (14) | 0.0238 (12) | 0.0403 (13) | −0.0071 (11) | 0.0132 (10) | −0.0066 (10) |
C23 | 0.0535 (17) | 0.0330 (14) | 0.0536 (16) | −0.0068 (13) | 0.0015 (12) | −0.0070 (12) |
C24 | 0.074 (2) | 0.0425 (18) | 0.0601 (19) | −0.0190 (16) | −0.0029 (15) | −0.0162 (14) |
C25 | 0.087 (3) | 0.0304 (16) | 0.075 (2) | −0.0073 (16) | 0.0180 (18) | −0.0195 (15) |
C26 | 0.0401 (14) | 0.0426 (15) | 0.0342 (13) | −0.0088 (12) | 0.0066 (10) | −0.0013 (11) |
C27 | 0.0342 (13) | 0.0232 (11) | 0.0335 (12) | −0.0002 (10) | 0.0087 (9) | −0.0003 (9) |
C28 | 0.0352 (14) | 0.0431 (15) | 0.0367 (13) | 0.0001 (11) | 0.0030 (10) | 0.0031 (11) |
C29 | 0.0535 (17) | 0.0494 (17) | 0.0301 (13) | 0.0024 (13) | 0.0091 (11) | 0.0053 (11) |
C30 | 0.0510 (17) | 0.0476 (17) | 0.0432 (16) | 0.0010 (13) | 0.0201 (12) | 0.0110 (12) |
C31 | 0.0293 (12) | 0.0259 (12) | 0.0376 (13) | 0.0014 (10) | 0.0043 (9) | −0.0055 (10) |
C32 | 0.0300 (12) | 0.0220 (11) | 0.0280 (11) | −0.0016 (9) | 0.0056 (9) | −0.0014 (9) |
C33 | 0.0261 (12) | 0.0318 (13) | 0.0467 (14) | −0.0022 (10) | 0.0068 (10) | −0.0063 (11) |
C34 | 0.0354 (14) | 0.0304 (13) | 0.0529 (15) | 0.0082 (11) | 0.0076 (11) | −0.0065 (11) |
C35 | 0.0417 (14) | 0.0216 (12) | 0.0404 (13) | 0.0008 (11) | 0.0045 (10) | −0.0051 (10) |
C36 | 0.075 (2) | 0.0388 (15) | 0.0416 (16) | 0.0048 (14) | 0.0030 (13) | −0.0013 (12) |
C37 | 0.0554 (16) | 0.0242 (12) | 0.0337 (13) | 0.0062 (11) | 0.0123 (11) | 0.0019 (10) |
C38 | 0.0622 (19) | 0.0489 (17) | 0.0439 (15) | 0.0008 (14) | 0.0191 (13) | 0.0110 (13) |
C39 | 0.097 (3) | 0.058 (2) | 0.055 (2) | 0.0047 (19) | 0.0357 (19) | 0.0192 (16) |
C40 | 0.137 (4) | 0.051 (2) | 0.0378 (18) | 0.015 (2) | 0.022 (2) | 0.0139 (15) |
Geometric parameters (Å, º) top
Mn1—N4 | 2.0053 (17) | C13—H13A | 0.9300 |
Mn1—N3 | 2.0087 (17) | C14—C15 | 1.393 (3) |
Mn1—N2 | 2.0159 (17) | C15—C16 | 1.400 (3) |
Mn1—N1 | 2.0249 (18) | C15—C32 | 1.488 (3) |
Mn1—N7i | 2.4741 (18) | C16—C17 | 1.431 (3) |
Mn1—Cl1 | 2.4752 (7) | C17—C18 | 1.341 (3) |
N1—C4 | 1.380 (3) | C17—H17A | 0.9300 |
N1—C1 | 1.384 (3) | C18—C19 | 1.433 (3) |
N2—C6 | 1.377 (3) | C18—H18A | 0.9300 |
N2—C9 | 1.383 (3) | C19—C20 | 1.400 (3) |
N3—C11 | 1.370 (3) | C20—C37 | 1.491 (3) |
N3—C14 | 1.373 (3) | C21—C22 | 1.384 (4) |
N4—C16 | 1.372 (3) | C21—H21A | 0.9300 |
N4—C19 | 1.375 (3) | C22—C23 | 1.380 (4) |
N5—C25 | 1.322 (4) | C23—C24 | 1.376 (4) |
N5—C21 | 1.330 (4) | C23—H23A | 0.9300 |
N6—C30 | 1.328 (3) | C24—C25 | 1.368 (5) |
N6—C26 | 1.330 (3) | C24—H24A | 0.9300 |
N7—C31 | 1.331 (3) | C25—H25A | 0.9300 |
N7—C35 | 1.333 (3) | C26—C27 | 1.391 (3) |
N8—C40 | 1.338 (5) | C26—H26A | 0.9300 |
N8—C36 | 1.346 (4) | C27—C28 | 1.375 (3) |
C1—C20 | 1.394 (3) | C28—C29 | 1.384 (3) |
C1—C2 | 1.432 (3) | C28—H28A | 0.9300 |
C2—C3 | 1.339 (3) | C29—C30 | 1.359 (4) |
C2—H2A | 0.9300 | C29—H29A | 0.9300 |
C3—C4 | 1.425 (3) | C30—H30A | 0.9300 |
C3—H3A | 0.9300 | C31—C32 | 1.383 (3) |
C4—C5 | 1.394 (3) | C31—H31A | 0.9300 |
C5—C6 | 1.390 (3) | C32—C33 | 1.381 (3) |
C5—C22 | 1.493 (3) | C33—C34 | 1.379 (3) |
C6—C7 | 1.428 (3) | C33—H33A | 0.9300 |
C7—C8 | 1.340 (3) | C34—C35 | 1.378 (3) |
C7—H7A | 0.9300 | C34—H34A | 0.9300 |
C8—C9 | 1.432 (3) | C35—H35A | 0.9300 |
C8—H8A | 0.9300 | C36—C37 | 1.386 (4) |
C9—C10 | 1.389 (3) | C36—H36A | 0.9300 |
C10—C11 | 1.395 (3) | C37—C38 | 1.382 (4) |
C10—C27 | 1.495 (3) | C38—C39 | 1.375 (4) |
C11—C12 | 1.432 (3) | C38—H38A | 0.9300 |
C12—C13 | 1.344 (3) | C39—C40 | 1.361 (5) |
C12—H12A | 0.9300 | C39—H39A | 0.9300 |
C13—C14 | 1.438 (3) | C40—H40A | 0.9300 |
| | | |
N4—Mn1—N3 | 90.36 (7) | C16—C15—C32 | 118.18 (19) |
N4—Mn1—N2 | 173.18 (7) | N4—C16—C15 | 125.89 (19) |
N3—Mn1—N2 | 89.82 (7) | N4—C16—C17 | 109.09 (19) |
N4—Mn1—N1 | 89.25 (7) | C15—C16—C17 | 124.9 (2) |
N3—Mn1—N1 | 173.52 (7) | C18—C17—C16 | 107.7 (2) |
N2—Mn1—N1 | 89.80 (7) | C18—C17—H17A | 126.1 |
N4—Mn1—N7i | 90.51 (7) | C16—C17—H17A | 126.1 |
N3—Mn1—N7i | 85.42 (7) | C17—C18—C19 | 107.3 (2) |
N2—Mn1—N7i | 82.71 (7) | C17—C18—H18A | 126.3 |
N1—Mn1—N7i | 88.11 (7) | C19—C18—H18A | 126.3 |
N4—Mn1—Cl1 | 89.85 (6) | N4—C19—C20 | 126.0 (2) |
N3—Mn1—Cl1 | 86.36 (5) | N4—C19—C18 | 109.2 (2) |
N2—Mn1—Cl1 | 96.97 (5) | C20—C19—C18 | 124.7 (2) |
N1—Mn1—Cl1 | 100.11 (5) | C1—C20—C19 | 123.6 (2) |
N7i—Mn1—Cl1 | 171.77 (5) | C1—C20—C37 | 118.1 (2) |
C4—N1—C1 | 105.91 (18) | C19—C20—C37 | 118.3 (2) |
C4—N1—Mn1 | 126.60 (14) | N5—C21—C22 | 125.0 (3) |
C1—N1—Mn1 | 127.34 (14) | N5—C21—H21A | 117.5 |
C6—N2—C9 | 106.02 (17) | C22—C21—H21A | 117.5 |
C6—N2—Mn1 | 126.76 (14) | C23—C22—C21 | 117.0 (2) |
C9—N2—Mn1 | 127.07 (15) | C23—C22—C5 | 122.4 (2) |
C11—N3—C14 | 106.76 (17) | C21—C22—C5 | 120.5 (2) |
C11—N3—Mn1 | 126.98 (14) | C24—C23—C22 | 119.0 (3) |
C14—N3—Mn1 | 125.62 (14) | C24—C23—H23A | 120.5 |
C16—N4—C19 | 106.68 (17) | C22—C23—H23A | 120.5 |
C16—N4—Mn1 | 125.38 (14) | C25—C24—C23 | 118.7 (3) |
C19—N4—Mn1 | 127.77 (15) | C25—C24—H24A | 120.6 |
C25—N5—C21 | 115.9 (3) | C23—C24—H24A | 120.6 |
C30—N6—C26 | 116.6 (2) | N5—C25—C24 | 124.4 (3) |
C31—N7—C35 | 116.5 (2) | N5—C25—H25A | 117.8 |
C31—N7—Mn1ii | 116.75 (15) | C24—C25—H25A | 117.8 |
C35—N7—Mn1ii | 125.23 (15) | N6—C26—C27 | 124.0 (2) |
C40—N8—C36 | 116.0 (3) | N6—C26—H26A | 118.0 |
N1—C1—C20 | 125.5 (2) | C27—C26—H26A | 118.0 |
N1—C1—C2 | 109.23 (19) | C28—C27—C26 | 117.5 (2) |
C20—C1—C2 | 125.2 (2) | C28—C27—C10 | 123.4 (2) |
C3—C2—C1 | 107.5 (2) | C26—C27—C10 | 119.1 (2) |
C3—C2—H2A | 126.3 | C27—C28—C29 | 119.1 (2) |
C1—C2—H2A | 126.3 | C27—C28—H28A | 120.4 |
C2—C3—C4 | 107.8 (2) | C29—C28—H28A | 120.4 |
C2—C3—H3A | 126.1 | C30—C29—C28 | 118.5 (2) |
C4—C3—H3A | 126.1 | C30—C29—H29A | 120.7 |
N1—C4—C5 | 125.9 (2) | C28—C29—H29A | 120.7 |
N1—C4—C3 | 109.48 (19) | N6—C30—C29 | 124.3 (2) |
C5—C4—C3 | 124.2 (2) | N6—C30—H30A | 117.9 |
C6—C5—C4 | 124.1 (2) | C29—C30—H30A | 117.9 |
C6—C5—C22 | 116.89 (19) | N7—C31—C32 | 124.7 (2) |
C4—C5—C22 | 118.6 (2) | N7—C31—H31A | 117.6 |
N2—C6—C5 | 126.3 (2) | C32—C31—H31A | 117.6 |
N2—C6—C7 | 109.29 (19) | C33—C32—C31 | 117.4 (2) |
C5—C6—C7 | 124.3 (2) | C33—C32—C15 | 124.3 (2) |
C8—C7—C6 | 108.0 (2) | C31—C32—C15 | 118.31 (19) |
C8—C7—H7A | 126.0 | C34—C33—C32 | 119.1 (2) |
C6—C7—H7A | 126.0 | C34—C33—H33A | 120.5 |
C7—C8—C9 | 107.2 (2) | C32—C33—H33A | 120.5 |
C7—C8—H8A | 126.4 | C35—C34—C33 | 118.8 (2) |
C9—C8—H8A | 126.4 | C35—C34—H34A | 120.6 |
N2—C9—C10 | 125.32 (19) | C33—C34—H34A | 120.6 |
N2—C9—C8 | 109.43 (19) | N7—C35—C34 | 123.4 (2) |
C10—C9—C8 | 125.3 (2) | N7—C35—H35A | 118.3 |
C9—C10—C11 | 124.09 (19) | C34—C35—H35A | 118.3 |
C9—C10—C27 | 118.77 (19) | N8—C36—C37 | 124.0 (3) |
C11—C10—C27 | 117.11 (19) | N8—C36—H36A | 118.0 |
N3—C11—C10 | 126.0 (2) | C37—C36—H36A | 118.0 |
N3—C11—C12 | 109.27 (19) | C38—C37—C36 | 117.6 (2) |
C10—C11—C12 | 124.6 (2) | C38—C37—C20 | 122.3 (2) |
C13—C12—C11 | 107.6 (2) | C36—C37—C20 | 120.1 (2) |
C13—C12—H12A | 126.2 | C39—C38—C37 | 119.3 (3) |
C11—C12—H12A | 126.2 | C39—C38—H38A | 120.3 |
C12—C13—C14 | 107.1 (2) | C37—C38—H38A | 120.3 |
C12—C13—H13A | 126.4 | C40—C39—C38 | 118.8 (3) |
C14—C13—H13A | 126.4 | C40—C39—H39A | 120.6 |
N3—C14—C15 | 125.19 (19) | C38—C39—H39A | 120.6 |
N3—C14—C13 | 109.18 (18) | N8—C40—C39 | 124.3 (3) |
C15—C14—C13 | 125.5 (2) | N8—C40—H40A | 117.9 |
C14—C15—C16 | 124.5 (2) | C39—C40—H40A | 117.9 |
C14—C15—C32 | 116.95 (19) | | |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+3/2, y+1/2, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C34—H34A···Cl1iii | 0.93 | 2.69 | 3.527 (3) | 150 |
Symmetry code: (iii) −x+1/2, y+1/2, −z+1/2. |
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