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metal-organic compounds
A. Hazell and H. Toftlund
The title compound, [Mn(C31H31N7)](ClO4)2.0.435H2O, contains a high-spin MnII atom which is coordinated by seven N atoms at the corners of a distorted pentagonal bipyramid.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806056169/bi2132sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806056169/bi2132Isup2.hkl |
CCDC reference: 636147
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.002 Å
- Disorder in solvent or counterion
- R factor = 0.035
- wR factor = 0.037
- Data-to-parameter ratio = 17.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 4.00 Perc.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: KRYSTAL (Hazell, 1995); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: KRYSTAL.
{2,6-Bis[bis(2-pyridylmethyl)amino]methylpyridine}manganese(II) bis(perchlorate)
0.435-hydrate top
Crystal data top
[Mn(C31H31N7)](ClO4)2·0.435H2O | F(000) = 1573.4 |
Mr = 763.34 | Dx = 1.556 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 7479 reflections |
a = 14.9038 (9) Å | θ = 2.0–29.8° |
b = 12.3825 (8) Å | µ = 0.63 mm−1 |
c = 18.647 (1) Å | T = 100 K |
β = 108.733 (1)° | Block, colourless |
V = 3258.9 (4) Å3 | 0.42 × 0.34 × 0.32 mm |
Z = 4 |
Data collection top
Siemens SMART CCD area-detector diffractometer | 9357 independent reflections |
Radiation source: x-ray tube | 7918 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.038 |
ω scans | θmax = 29.8°, θmin = 2.0° |
Absorption correction: integration (XPREP; Siemens, 1995) | h = −20→20 |
Tmin = 0.757, Tmax = 0.844 | k = −16→17 |
35942 measured reflections | l = −25→23 |
Refinement top
Refinement on F | 0 restraints |
Least-squares matrix: full | 2 constraints |
R[F2 > 2σ(F2)] = 0.035 | H-atom parameters constrained |
wR(F2) = 0.037 | w = 1/{[σcs(F2 + B) + (1 + A)F2]1/2 - |F|}2, where A = 0.03 and B = 2.0 |
S = 1.04 | (Δ/σ)max < 0.001 |
7918 reflections | Δρmax = 0.60 e Å−3 |
452 parameters | Δρmin = −0.39 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mn1 | 0.25822 (2) | 0.11743 (2) | 0.10541 (1) | 0.0157 (1) | |
N1 | 0.12773 (9) | 0.15297 (10) | 0.15069 (7) | 0.0170 (6) | |
N9 | 0.28618 (9) | 0.04742 (10) | −0.00609 (7) | 0.0174 (6) | |
N10 | 0.12317 (9) | 0.12066 (10) | 0.00267 (7) | 0.0178 (6) | |
N11 | 0.31198 (9) | 0.11560 (11) | 0.23599 (7) | 0.0200 (7) | |
N21 | 0.21718 (10) | 0.30761 (10) | 0.08544 (7) | 0.0197 (7) | |
N31 | 0.27447 (9) | −0.07101 (11) | 0.11836 (8) | 0.0203 (7) | |
N41 | 0.39863 (9) | 0.18661 (10) | 0.10240 (8) | 0.0202 (7) | |
C2 | 0.0381 (1) | 0.1197 (1) | 0.09249 (9) | 0.0189 (7) | |
C3 | 0.0406 (1) | 0.1445 (1) | 0.01384 (8) | 0.0172 (7) | |
C4 | −0.0356 (1) | 0.1858 (1) | −0.04379 (9) | 0.0204 (8) | |
C5 | −0.0267 (1) | 0.1996 (1) | −0.11536 (9) | 0.0235 (8) | |
C6 | 0.0581 (1) | 0.1726 (1) | −0.12701 (9) | 0.0223 (8) | |
C7 | 0.1328 (1) | 0.1354 (1) | −0.06587 (9) | 0.0184 (8) | |
C8 | 0.2304 (1) | 0.1132 (1) | −0.07108 (9) | 0.0201 (8) | |
C12 | 0.4035 (1) | 0.1196 (1) | 0.27873 (9) | 0.0238 (8) | |
C13 | 0.4331 (1) | 0.1146 (1) | 0.35708 (9) | 0.0267 (9) | |
C14 | 0.3655 (1) | 0.1041 (1) | 0.39294 (9) | 0.0270 (9) | |
C15 | 0.2705 (1) | 0.0994 (1) | 0.34958 (9) | 0.0237 (9) | |
C16 | 0.2464 (1) | 0.1044 (1) | 0.27131 (9) | 0.0195 (8) | |
C17 | 0.1448 (1) | 0.0906 (1) | 0.22120 (9) | 0.0204 (8) | |
C22 | 0.2422 (1) | 0.3740 (1) | 0.03815 (9) | 0.0241 (9) | |
C23 | 0.2009 (1) | 0.4741 (1) | 0.01588 (9) | 0.0266 (9) | |
C24 | 0.1301 (1) | 0.5080 (1) | 0.04369 (10) | 0.0283 (9) | |
C25 | 0.1032 (1) | 0.4410 (1) | 0.09282 (10) | 0.0249 (9) | |
C26 | 0.1484 (1) | 0.3418 (1) | 0.11235 (9) | 0.0189 (8) | |
C27 | 0.1268 (1) | 0.2695 (1) | 0.16942 (9) | 0.0192 (8) | |
C32 | 0.2890 (1) | −0.1269 (1) | 0.18307 (9) | 0.0245 (9) | |
C33 | 0.3081 (1) | −0.2369 (1) | 0.19005 (10) | 0.0273 (9) | |
C34 | 0.3146 (1) | −0.2921 (1) | 0.12750 (11) | 0.0271 (9) | |
C35 | 0.3006 (1) | −0.2361 (1) | 0.06042 (10) | 0.0238 (9) | |
C36 | 0.2794 (1) | −0.1262 (1) | 0.05738 (9) | 0.0196 (8) | |
C37 | 0.2545 (1) | −0.0661 (1) | −0.01691 (9) | 0.0198 (8) | |
C42 | 0.4388 (1) | 0.2732 (1) | 0.14411 (10) | 0.0247 (9) | |
C43 | 0.5122 (1) | 0.3303 (1) | 0.13210 (10) | 0.0273 (9) | |
C44 | 0.5445 (1) | 0.2992 (1) | 0.07334 (11) | 0.0270 (9) | |
C45 | 0.5025 (1) | 0.2114 (1) | 0.02885 (9) | 0.0220 (8) | |
C46 | 0.4311 (1) | 0.1555 (1) | 0.04599 (9) | 0.0184 (7) | |
C47 | 0.3888 (1) | 0.0538 (1) | 0.00509 (9) | 0.0193 (8) | |
Cl1 | 0.39701 (3) | 0.45990 (3) | 0.29317 (2) | 0.0211 (2) | |
Cl2 | 0.13747 (3) | 0.82115 (4) | 0.34488 (2) | 0.0256 (2) | |
O1 | 0.3283 (1) | 0.3758 (1) | 0.2808 (1) | 0.051 (1) | |
O2 | 0.4056 (1) | 0.4922 (1) | 0.2220 (1) | 0.052 (1) | |
O3 | 0.4851 (1) | 0.4186 (2) | 0.3411 (1) | 0.065 (1) | |
O4 | 0.3689 (1) | 0.5508 (1) | 0.3291 (1) | 0.042 (1) | |
O5 | 0.0961 (1) | 0.7310 (1) | 0.2967 (1) | 0.058 (1) | |
O6 | 0.2341 (1) | 0.8373 (2) | 0.3508 (1) | 0.065 (1) | |
O7 | 0.0841 (1) | 0.9165 (1) | 0.3157 (1) | 0.059 (1) | |
O8 | 0.1309 (1) | 0.8003 (1) | 0.4188 (1) | 0.039 (1) | |
O9 | 0.1459 (3) | 0.5238 (3) | 0.2684 (2) | 0.056 (3) | 0.435 (5) |
H9A | 0.1308 | 0.5877 | 0.2772 | 0.068 | 0.435 |
H9B | 0.2061 | 0.5313 | 0.2848 | 0.068 | 0.435 |
H2A | −0.0132 | 0.1576 | 0.1007 | 0.023 | |
H2B | 0.0293 | 0.0443 | 0.0967 | 0.023 | |
H4 | −0.0929 | 0.2044 | −0.0346 | 0.024 | |
H5 | −0.0781 | 0.2272 | −0.1559 | 0.028 | |
H6 | 0.0649 | 0.1795 | −0.1757 | 0.027 | |
H8A | 0.2243 | 0.0754 | −0.1167 | 0.024 | |
H8B | 0.2620 | 0.1798 | −0.0710 | 0.024 | |
H12 | 0.4501 | 0.1262 | 0.2542 | 0.029 | |
H13 | 0.4985 | 0.1183 | 0.3856 | 0.032 | |
H14 | 0.3839 | 0.1001 | 0.4466 | 0.032 | |
H15 | 0.2228 | 0.0929 | 0.3731 | 0.028 | |
H17A | 0.1328 | 0.0163 | 0.2092 | 0.025 | |
H17B | 0.1035 | 0.1156 | 0.2473 | 0.025 | |
H22 | 0.2909 | 0.3511 | 0.0189 | 0.029 | |
H23 | 0.2209 | 0.5184 | −0.0177 | 0.032 | |
H24 | 0.1003 | 0.5760 | 0.0293 | 0.034 | |
H25 | 0.0548 | 0.4625 | 0.1128 | 0.030 | |
H27A | 0.1728 | 0.2817 | 0.2175 | 0.023 | |
H27B | 0.0657 | 0.2874 | 0.1717 | 0.023 | |
H32 | 0.2859 | −0.0888 | 0.2265 | 0.029 | |
H33 | 0.3165 | −0.2732 | 0.2366 | 0.033 | |
H34 | 0.3284 | −0.3672 | 0.1304 | 0.033 | |
H35 | 0.3054 | −0.2723 | 0.0169 | 0.029 | |
H37A | 0.2843 | −0.1009 | −0.0487 | 0.024 | |
H37B | 0.1878 | −0.0677 | −0.0403 | 0.024 | |
H42 | 0.4156 | 0.2960 | 0.1835 | 0.030 | |
H43 | 0.5402 | 0.3897 | 0.1636 | 0.033 | |
H44 | 0.5946 | 0.3375 | 0.0636 | 0.032 | |
H45 | 0.5223 | 0.1898 | −0.0126 | 0.026 | |
H47A | 0.3982 | 0.0527 | −0.0429 | 0.023 | |
H47B | 0.4195 | −0.0067 | 0.0340 | 0.023* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0154 (1) | 0.0167 (1) | 0.0154 (1) | 0.0004 (1) | 0.0055 (1) | 0.0000 (1) |
N1 | 0.0181 (6) | 0.0168 (6) | 0.0160 (6) | −0.0015 (5) | 0.0055 (5) | 0.0004 (5) |
N9 | 0.0156 (6) | 0.0167 (6) | 0.0196 (6) | 0.0004 (4) | 0.0051 (5) | −0.0007 (5) |
N10 | 0.0173 (6) | 0.0181 (6) | 0.0177 (6) | 0.0006 (5) | 0.0053 (5) | −0.0008 (5) |
N11 | 0.0204 (6) | 0.0207 (6) | 0.0186 (6) | −0.0007 (5) | 0.0060 (5) | −0.0001 (5) |
N21 | 0.0234 (7) | 0.0171 (6) | 0.0199 (6) | −0.0003 (5) | 0.0089 (5) | −0.0001 (5) |
N31 | 0.0184 (6) | 0.0185 (6) | 0.0229 (7) | 0.0004 (5) | 0.0053 (5) | 0.0013 (5) |
N41 | 0.0195 (6) | 0.0194 (6) | 0.0224 (6) | −0.0009 (5) | 0.0077 (5) | −0.0019 (5) |
C2 | 0.0163 (7) | 0.0208 (7) | 0.0200 (7) | −0.0017 (6) | 0.0065 (5) | −0.0017 (6) |
C3 | 0.0170 (7) | 0.0159 (6) | 0.0185 (7) | −0.0013 (5) | 0.0056 (6) | −0.0028 (5) |
C4 | 0.0161 (7) | 0.0206 (7) | 0.0231 (7) | 0.0004 (5) | 0.0045 (6) | −0.0014 (6) |
C5 | 0.0190 (7) | 0.0256 (8) | 0.0216 (8) | 0.0015 (6) | 0.0006 (6) | 0.0012 (6) |
C6 | 0.0235 (8) | 0.0253 (8) | 0.0169 (7) | −0.0006 (6) | 0.0049 (6) | 0.0005 (6) |
C7 | 0.0195 (7) | 0.0174 (7) | 0.0182 (7) | 0.0000 (5) | 0.0057 (6) | −0.0017 (5) |
C8 | 0.0198 (7) | 0.0235 (7) | 0.0175 (7) | 0.0021 (6) | 0.0067 (6) | 0.0017 (6) |
C12 | 0.0224 (7) | 0.0264 (8) | 0.0224 (7) | −0.0004 (6) | 0.0068 (6) | 0.0002 (6) |
C13 | 0.0230 (8) | 0.0312 (8) | 0.0224 (8) | −0.0009 (7) | 0.0022 (6) | −0.0021 (7) |
C14 | 0.0313 (9) | 0.0307 (9) | 0.0167 (7) | 0.0008 (7) | 0.0047 (6) | −0.0020 (6) |
C15 | 0.0271 (8) | 0.0258 (8) | 0.0193 (7) | 0.0002 (6) | 0.0091 (6) | 0.0009 (6) |
C16 | 0.0223 (7) | 0.0179 (7) | 0.0187 (7) | −0.0005 (6) | 0.0069 (6) | 0.0009 (5) |
C17 | 0.0218 (7) | 0.0225 (7) | 0.0182 (7) | −0.0026 (6) | 0.0081 (6) | 0.0027 (6) |
C22 | 0.0310 (8) | 0.0214 (7) | 0.0230 (8) | −0.0028 (6) | 0.0131 (7) | −0.0011 (6) |
C23 | 0.0382 (10) | 0.0188 (7) | 0.0228 (8) | −0.0039 (7) | 0.0098 (7) | 0.0023 (6) |
C24 | 0.0347 (9) | 0.0180 (7) | 0.0302 (9) | 0.0029 (6) | 0.0078 (7) | 0.0022 (6) |
C25 | 0.0257 (8) | 0.0204 (7) | 0.0284 (8) | 0.0025 (6) | 0.0085 (7) | −0.0018 (6) |
C26 | 0.0199 (7) | 0.0177 (7) | 0.0186 (7) | −0.0020 (5) | 0.0055 (6) | −0.0020 (5) |
C27 | 0.0209 (7) | 0.0189 (7) | 0.0192 (7) | 0.0002 (6) | 0.0084 (6) | −0.0022 (6) |
C32 | 0.0248 (8) | 0.0221 (7) | 0.0248 (8) | 0.0015 (6) | 0.0055 (6) | 0.0022 (6) |
C33 | 0.0257 (8) | 0.0220 (8) | 0.0306 (9) | −0.0007 (6) | 0.0042 (7) | 0.0067 (7) |
C34 | 0.0211 (8) | 0.0171 (7) | 0.0399 (10) | 0.0001 (6) | 0.0052 (7) | 0.0013 (7) |
C35 | 0.0189 (7) | 0.0181 (7) | 0.0334 (9) | −0.0002 (6) | 0.0071 (6) | −0.0033 (6) |
C36 | 0.0137 (6) | 0.0187 (7) | 0.0253 (7) | −0.0007 (5) | 0.0045 (6) | −0.0006 (6) |
C37 | 0.0191 (7) | 0.0178 (7) | 0.0226 (7) | −0.0008 (6) | 0.0066 (6) | −0.0030 (6) |
C42 | 0.0259 (8) | 0.0237 (8) | 0.0246 (8) | −0.0023 (6) | 0.0086 (6) | −0.0042 (6) |
C43 | 0.0262 (8) | 0.0226 (8) | 0.0300 (9) | −0.0050 (6) | 0.0048 (7) | −0.0033 (7) |
C44 | 0.0213 (8) | 0.0249 (8) | 0.0350 (9) | −0.0042 (6) | 0.0091 (7) | 0.0018 (7) |
C45 | 0.0194 (7) | 0.0226 (7) | 0.0255 (8) | 0.0017 (6) | 0.0093 (6) | 0.0025 (6) |
C46 | 0.0167 (7) | 0.0174 (6) | 0.0202 (7) | 0.0024 (5) | 0.0049 (6) | 0.0013 (5) |
C47 | 0.0179 (7) | 0.0188 (7) | 0.0231 (7) | 0.0014 (5) | 0.0091 (6) | −0.0024 (6) |
Cl1 | 0.0245 (2) | 0.0193 (2) | 0.0190 (2) | −0.0025 (1) | 0.0064 (1) | −0.0018 (1) |
Cl2 | 0.0225 (2) | 0.0311 (2) | 0.0230 (2) | −0.0034 (2) | 0.0072 (1) | 0.0044 (2) |
O1 | 0.050 (1) | 0.041 (1) | 0.071 (1) | −0.024 (1) | 0.031 (1) | −0.019 (1) |
O2 | 0.095 (1) | 0.035 (1) | 0.044 (1) | 0.010 (1) | 0.046 (1) | 0.010 (1) |
O3 | 0.041 (1) | 0.078 (1) | 0.056 (1) | 0.021 (1) | −0.015 (1) | −0.012 (1) |
O4 | 0.070 (1) | 0.025 (1) | 0.036 (1) | 0.007 (1) | 0.024 (1) | −0.006 (1) |
O5 | 0.076 (1) | 0.067 (1) | 0.036 (1) | −0.030 (1) | 0.025 (1) | −0.026 (1) |
O6 | 0.030 (1) | 0.066 (1) | 0.107 (2) | −0.007 (1) | 0.033 (1) | 0.004 (1) |
O7 | 0.042 (1) | 0.053 (1) | 0.078 (1) | 0.007 (1) | 0.015 (1) | 0.045 (1) |
O8 | 0.059 (1) | 0.032 (1) | 0.021 (1) | −0.013 (1) | 0.007 (1) | 0.001 (1) |
O9 | 0.052 (2) | 0.058 (3) | 0.049 (2) | 0.011 (2) | 0.006 (2) | 0.002 (2) |
Geometric parameters (Å, º) top
Mn1—N1 | 2.397 (1) | C43—C44 | 1.384 (3) |
Mn1—N9 | 2.409 (1) | C44—C45 | 1.389 (2) |
Mn1—N10 | 2.290 (1) | C45—C46 | 1.390 (2) |
Mn1—N11 | 2.306 (1) | C46—C47 | 1.502 (2) |
Mn1—N21 | 2.431 (1) | Cl1—O1 | 1.426 (1) |
Mn1—N31 | 2.350 (1) | Cl1—O2 | 1.430 (1) |
Mn1—N41 | 2.279 (1) | Cl1—O3 | 1.425 (2) |
N1—C2 | 1.484 (2) | Cl1—O4 | 1.440 (1) |
N1—C17 | 1.475 (2) | Cl2—O5 | 1.442 (2) |
N1—C27 | 1.486 (2) | Cl2—O6 | 1.423 (2) |
N9—C8 | 1.475 (2) | Cl2—O7 | 1.430 (2) |
N9—C37 | 1.476 (2) | Cl2—O8 | 1.436 (1) |
N9—C47 | 1.478 (2) | C2—H2A | 0.950 |
N10—C3 | 1.345 (2) | C2—H2B | 0.950 |
N10—C7 | 1.343 (2) | C4—H4 | 0.950 |
N11—C12 | 1.342 (2) | C5—H5 | 0.950 |
N11—C16 | 1.350 (2) | C6—H6 | 0.950 |
N21—C22 | 1.343 (2) | C8—H8A | 0.950 |
N21—C26 | 1.346 (2) | C8—H8B | 0.950 |
N31—C32 | 1.347 (2) | C12—H12 | 0.950 |
N31—C36 | 1.349 (2) | C13—H13 | 0.950 |
N41—C42 | 1.347 (2) | C14—H14 | 0.950 |
N41—C46 | 1.347 (2) | C15—H15 | 0.950 |
C2—C3 | 1.510 (2) | C17—H17A | 0.950 |
C3—C4 | 1.387 (2) | C17—H17B | 0.950 |
C4—C5 | 1.394 (2) | C22—H22 | 0.950 |
C5—C6 | 1.390 (2) | C23—H23 | 0.950 |
C6—C7 | 1.391 (2) | C24—H24 | 0.950 |
C7—C8 | 1.514 (2) | C25—H25 | 0.950 |
C12—C13 | 1.385 (2) | C27—H27A | 0.950 |
C13—C14 | 1.382 (2) | C27—H27B | 0.950 |
C14—C15 | 1.388 (2) | C32—H32 | 0.950 |
C15—C16 | 1.388 (2) | C33—H33 | 0.950 |
C16—C17 | 1.512 (2) | C34—H34 | 0.950 |
C22—C23 | 1.387 (2) | C35—H35 | 0.950 |
C23—C24 | 1.383 (3) | C37—H37A | 0.950 |
C24—C25 | 1.387 (2) | C37—H37B | 0.950 |
C25—C26 | 1.392 (2) | C42—H42 | 0.950 |
C26—C27 | 1.503 (2) | C43—H43 | 0.950 |
C32—C33 | 1.389 (2) | C44—H44 | 0.950 |
C33—C34 | 1.382 (3) | C45—H45 | 0.950 |
C34—C35 | 1.386 (2) | C47—H47A | 0.950 |
C35—C36 | 1.393 (2) | C47—H47B | 0.950 |
C36—C37 | 1.510 (2) | O9—H9A | 0.852 |
C42—C43 | 1.380 (2) | O9—H9B | 0.854 |
N1—Mn1—N9 | 139.02 (4) | C44—C45—C46 | 118.9 (2) |
N1—Mn1—N10 | 72.36 (4) | N41—C46—C45 | 122.1 (1) |
N1—Mn1—N11 | 71.09 (5) | N41—C46—C47 | 116.0 (1) |
N1—Mn1—N21 | 71.55 (4) | C45—C46—C47 | 121.8 (1) |
N1—Mn1—N31 | 102.39 (4) | N9—C47—C46 | 111.3 (1) |
N1—Mn1—N41 | 142.68 (4) | O1—Cl1—O2 | 109.1 (1) |
N9—Mn1—N10 | 68.50 (4) | O1—Cl1—O3 | 107.9 (1) |
N9—Mn1—N11 | 144.08 (5) | O1—Cl1—O4 | 110.2 (1) |
N9—Mn1—N21 | 108.73 (4) | O2—Cl1—O3 | 110.1 (1) |
N9—Mn1—N31 | 71.99 (5) | O2—Cl1—O4 | 109.8 (1) |
N9—Mn1—N41 | 72.50 (5) | O3—Cl1—O4 | 109.6 (1) |
N10—Mn1—N11 | 142.87 (5) | O5—Cl2—O6 | 112.1 (1) |
N10—Mn1—N21 | 75.21 (5) | O5—Cl2—O7 | 109.1 (1) |
N10—Mn1—N31 | 97.88 (4) | O5—Cl2—O8 | 108.2 (1) |
N10—Mn1—N41 | 122.70 (5) | O6—Cl2—O7 | 109.8 (1) |
N11—Mn1—N21 | 98.99 (5) | O6—Cl2—O8 | 109.3 (1) |
N11—Mn1—N31 | 83.82 (5) | O7—Cl2—O8 | 108.2 (1) |
N11—Mn1—N41 | 91.10 (5) | H2A—C2—H2B | 109.5 |
N21—Mn1—N31 | 171.82 (5) | N1—C2—H2A | 109.1 |
N21—Mn1—N41 | 79.63 (5) | C3—C2—H2A | 109.1 |
N31—Mn1—N41 | 108.10 (5) | N1—C2—H2B | 109.1 |
Mn1—N1—C2 | 109.48 (9) | C3—C2—H2B | 109.1 |
Mn1—N1—C17 | 106.91 (9) | C3—C4—H4 | 120.6 |
Mn1—N1—C27 | 109.35 (9) | C5—C4—H4 | 120.6 |
Mn1—N9—C8 | 107.57 (9) | C6—C5—H5 | 120.3 |
Mn1—N9—C37 | 108.94 (9) | C4—C5—H5 | 120.3 |
Mn1—N9—C47 | 108.48 (9) | C5—C6—H6 | 120.7 |
Mn1—N10—C3 | 118.4 (1) | C7—C6—H6 | 120.7 |
Mn1—N10—C7 | 117.7 (1) | H8A—C8—H8B | 109.5 |
Mn1—N11—C12 | 124.7 (1) | N9—C8—H8A | 109.3 |
Mn1—N11—C16 | 117.1 (1) | C7—C8—H8A | 109.3 |
Mn1—N21—C22 | 125.7 (1) | N9—C8—H8B | 109.3 |
Mn1—N21—C26 | 115.6 (1) | C7—C8—H8B | 109.3 |
Mn1—N31—C32 | 125.7 (1) | N11—C12—H12 | 118.6 |
Mn1—N31—C36 | 116.6 (1) | C13—C12—H12 | 118.6 |
Mn1—N41—C42 | 121.8 (1) | C14—C13—H13 | 120.6 |
Mn1—N41—C46 | 118.3 (1) | C12—C13—H13 | 120.6 |
C2—N1—C17 | 111.3 (1) | C13—C14—H14 | 120.4 |
C2—N1—C27 | 111.5 (1) | C15—C14—H14 | 120.4 |
C17—N1—C27 | 108.1 (1) | C16—C15—H15 | 120.6 |
C8—N9—C37 | 110.0 (1) | C14—C15—H15 | 120.6 |
C8—N9—C47 | 111.8 (1) | H17A—C17—H17B | 109.5 |
C37—N9—C47 | 109.9 (1) | N1—C17—H17A | 109.3 |
C3—N10—C7 | 120.0 (1) | C16—C17—H17A | 109.3 |
C12—N11—C16 | 118.1 (1) | N1—C17—H17B | 109.3 |
C22—N21—C26 | 117.2 (1) | C16—C17—H17B | 109.3 |
C32—N31—C36 | 117.3 (1) | N21—C22—H22 | 118.2 |
C42—N41—C46 | 118.3 (1) | C23—C22—H22 | 118.2 |
N1—C2—C3 | 110.9 (1) | C24—C23—H23 | 120.7 |
N10—C3—C4 | 121.6 (1) | C22—C23—H23 | 120.7 |
N10—C3—C2 | 114.5 (1) | C23—C24—H24 | 120.5 |
C2—C3—C4 | 123.9 (1) | C25—C24—H24 | 120.6 |
C3—C4—C5 | 118.7 (1) | C24—C25—H25 | 120.6 |
C4—C5—C6 | 119.4 (1) | C26—C25—H25 | 120.6 |
C5—C6—C7 | 118.7 (1) | H27A—C27—H27B | 109.5 |
N10—C7—C6 | 121.5 (1) | N1—C27—H27A | 108.6 |
N10—C7—C8 | 115.8 (1) | C26—C27—H27A | 108.6 |
C6—C7—C8 | 122.7 (1) | N1—C27—H27B | 108.6 |
N9—C8—C7 | 110.3 (1) | C26—C27—H27B | 108.6 |
N11—C12—C13 | 122.9 (2) | N31—C32—H32 | 118.1 |
C12—C13—C14 | 118.7 (2) | C33—C32—H32 | 118.1 |
C13—C14—C15 | 119.2 (2) | C34—C33—H33 | 120.9 |
C14—C15—C16 | 118.8 (2) | C32—C33—H33 | 120.9 |
N11—C16—C15 | 122.3 (1) | C33—C34—H34 | 120.6 |
N11—C16—C17 | 116.6 (1) | C35—C34—H34 | 120.6 |
C15—C16—C17 | 121.0 (1) | C34—C35—H35 | 120.3 |
N1—C17—C16 | 110.1 (1) | C36—C35—H35 | 120.3 |
N21—C22—C23 | 123.6 (2) | H37A—C37—H37B | 109.5 |
C22—C23—C24 | 118.5 (2) | N9—C37—H37A | 108.9 |
C23—C24—C25 | 118.9 (2) | C36—C37—H37A | 108.9 |
C24—C25—C26 | 118.9 (2) | N9—C37—H37B | 108.9 |
N21—C26—C25 | 122.9 (1) | C36—C37—H37B | 108.9 |
N21—C26—C27 | 116.0 (1) | N41—C42—H42 | 118.6 |
C25—C26—C27 | 121.0 (1) | C43—C42—H42 | 118.6 |
N1—C27—C26 | 113.1 (1) | C42—C43—H43 | 120.6 |
N31—C32—C33 | 123.8 (2) | C44—C43—H43 | 120.6 |
C32—C33—C34 | 118.3 (2) | C43—C44—H44 | 120.5 |
C33—C34—C35 | 118.9 (2) | C45—C44—H44 | 120.5 |
C34—C35—C36 | 119.5 (2) | C44—C45—H45 | 120.6 |
N31—C36—C35 | 122.2 (2) | C46—C45—H45 | 120.6 |
N31—C36—C37 | 117.4 (1) | H47A—C47—H47B | 109.5 |
C35—C36—C37 | 120.3 (1) | N9—C47—H47A | 109.0 |
N9—C37—C36 | 111.7 (1) | C46—C47—H47A | 109.0 |
N41—C42—C43 | 122.8 (2) | N9—C47—H47B | 109.0 |
C42—C43—C44 | 118.8 (2) | C46—C47—H47B | 109.0 |
C43—C44—C45 | 119.1 (2) | H9A—O9—H9B | 98.2 |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O9—H9A···O5 | 0.85 | 1.92 | 2.768 (4) | 180 |
O9—H9B···O4 | 0.85 | 2.31 | 3.165 (4) | 180 |
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