Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805036913/hb2001sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805036913/hb2001Isup2.hkl |
CCDC reference: 293898
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.056
- wR factor = 0.146
- Data-to-parameter ratio = 16.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT731_ALERT_1_B Bond Calc 0.82(3), Rep 0.820(5) ...... 6.00 su-Rat O1W -H1W2 1.555 1.555 PLAT732_ALERT_1_B Angle Calc 110(4), Rep 110.2(9) ...... 4.44 su-Rat H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.82(3), Rep 0.820(5) ...... 6.00 su-Rat O1W -H2# 1.555 1.555
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.837 0.947 Tmin and Tmax expected: 0.747 0.947 RR = 1.120 Please check that your absorption correction is appropriate. PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.13 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.75 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.23 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 13 O1W -MN -O1M -C1M -109.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 15 O1B -MN -N1A -C7A 177.00 0.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 23 O1A -MN -N1B -C7B 173.50 0.70 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 17 PLAT731_ALERT_1_C Bond Calc 0.82(2), Rep 0.818(5) ...... 4.00 su-Rat O1W -H1W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(2), Rep 0.818(5) ...... 4.00 su-Rat O1W -H1# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.11(3), Rep 2.105(14) ...... 2.14 su-Rat H1# -O52B 1.555 1.565 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 Cl O4
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Mn(C16H12N4O6)(CH4O)(H2O)]ClO4 | Z = 2 |
Mr = 560.74 | F(000) = 572 |
Triclinic, P1 | Dx = 1.657 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.3102 (15) Å | Cell parameters from 36 reflections |
b = 10.3320 (16) Å | θ = 2.5–11.4° |
c = 13.995 (2) Å | µ = 0.78 mm−1 |
α = 84.549 (13)° | T = 293 K |
β = 79.701 (15)° | Plate, pale brown |
γ = 72.128 (12)° | 0.49 × 0.32 × 0.07 mm |
V = 1124.2 (3) Å3 |
Siemens P4S diffractometer | 3452 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.015 |
Graphite monochromator | θmax = 27.5°, θmin = 2.5° |
2θ/ω scans | h = −10→0 |
Absorption correction: ψ scan (North et al., 1968) | k = −13→12 |
Tmin = 0.837, Tmax = 0.947 | l = −18→17 |
5181 measured reflections | 3 standard reflections every 97 reflections |
5169 independent reflections | intensity decay: 0.01% |
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)] = 0.056 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.146 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0653P)2 + 0.3336P] where P = (Fo2 + 2Fc2)/3 |
5169 reflections | (Δ/σ)max = 0.023 |
324 parameters | Δρmax = 0.45 e Å−3 |
4 restraints | Δρmin = −0.32 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Mn | 0.12669 (7) | 0.24444 (5) | 0.26710 (4) | 0.03583 (16) | |
Cl | −0.29676 (13) | 0.25177 (11) | 0.04343 (7) | 0.0549 (3) | |
O11A | −0.2816 (7) | 0.1147 (4) | 0.0725 (3) | 0.1263 (17) | |
O12A | −0.3641 (5) | 0.3297 (5) | 0.1266 (3) | 0.1171 (16) | |
O13A | −0.4084 (5) | 0.2944 (5) | −0.0245 (3) | 0.1071 (15) | |
O14A | −0.1339 (4) | 0.2635 (5) | 0.0023 (3) | 0.1000 (13) | |
O1A | 0.1237 (3) | 0.3581 (2) | 0.36624 (17) | 0.0437 (6) | |
O1B | 0.0515 (3) | 0.1093 (2) | 0.35038 (17) | 0.0426 (6) | |
O1M | 0.3991 (4) | 0.1309 (3) | 0.2782 (2) | 0.0608 (8) | |
H1M | 0.4080 | 0.0496 | 0.2785 | 0.091* | |
O1W | −0.1522 (3) | 0.3528 (3) | 0.2586 (2) | 0.0576 (7) | |
H1W1 | −0.169 (5) | 0.4327 (14) | 0.269 (4) | 0.086* | |
H1W2 | −0.237 (3) | 0.343 (4) | 0.242 (4) | 0.086* | |
O51A | 0.3951 (5) | 0.8342 (3) | 0.4380 (3) | 0.0805 (10) | |
O52A | 0.4334 (4) | 0.8450 (3) | 0.2809 (2) | 0.0629 (8) | |
O51B | −0.1670 (5) | −0.3357 (3) | 0.1785 (2) | 0.0741 (10) | |
O52B | −0.2365 (4) | −0.3765 (3) | 0.3314 (2) | 0.0591 (8) | |
N1A | 0.1967 (4) | 0.3741 (3) | 0.1655 (2) | 0.0378 (6) | |
N1B | 0.1518 (4) | 0.1390 (3) | 0.1513 (2) | 0.0399 (7) | |
N5A | 0.3891 (4) | 0.7926 (3) | 0.3607 (3) | 0.0548 (9) | |
N5B | −0.1797 (4) | −0.3093 (3) | 0.2628 (3) | 0.0472 (8) | |
C1A | 0.2560 (4) | 0.5162 (3) | 0.2725 (3) | 0.0377 (8) | |
C2A | 0.1936 (4) | 0.4578 (3) | 0.3617 (3) | 0.0392 (8) | |
C3A | 0.2029 (5) | 0.5099 (4) | 0.4484 (3) | 0.0513 (10) | |
H3AA | 0.1646 | 0.4709 | 0.5073 | 0.062* | |
C4A | 0.2673 (5) | 0.6175 (4) | 0.4490 (3) | 0.0523 (10) | |
H4AA | 0.2711 | 0.6515 | 0.5074 | 0.063* | |
C5A | 0.3268 (5) | 0.6750 (4) | 0.3607 (3) | 0.0464 (9) | |
C6A | 0.3240 (5) | 0.6254 (3) | 0.2740 (3) | 0.0416 (8) | |
H6AA | 0.3670 | 0.6636 | 0.2159 | 0.050* | |
C7A | 0.2505 (4) | 0.4735 (3) | 0.1793 (3) | 0.0394 (8) | |
H7AA | 0.2887 | 0.5212 | 0.1247 | 0.047* | |
C8A | 0.1869 (5) | 0.3430 (4) | 0.0659 (3) | 0.0479 (9) | |
H8AA | 0.2619 | 0.3813 | 0.0184 | 0.058* | |
H8AB | 0.0708 | 0.3810 | 0.0524 | 0.058* | |
C1B | 0.0112 (4) | −0.0237 (3) | 0.2302 (2) | 0.0368 (7) | |
C2B | −0.0058 (4) | 0.0134 (3) | 0.3268 (2) | 0.0369 (7) | |
C3B | −0.0846 (5) | −0.0596 (4) | 0.4023 (3) | 0.0442 (8) | |
H3BA | −0.0972 | −0.0367 | 0.4665 | 0.053* | |
C4B | −0.1423 (5) | −0.1631 (4) | 0.3823 (3) | 0.0440 (8) | |
H4BA | −0.1925 | −0.2108 | 0.4324 | 0.053* | |
C5B | −0.1250 (4) | −0.1963 (3) | 0.2860 (3) | 0.0401 (8) | |
C6B | −0.0506 (5) | −0.1294 (3) | 0.2116 (3) | 0.0415 (8) | |
H6BA | −0.0405 | −0.1537 | 0.1479 | 0.050* | |
C7B | 0.0950 (5) | 0.0379 (4) | 0.1482 (3) | 0.0414 (8) | |
H7BA | 0.1091 | 0.0014 | 0.0880 | 0.050* | |
C8B | 0.2421 (5) | 0.1904 (4) | 0.0615 (3) | 0.0487 (9) | |
H8BA | 0.2111 | 0.1637 | 0.0044 | 0.058* | |
H8BB | 0.3652 | 0.1540 | 0.0588 | 0.058* | |
C1M | 0.5077 (8) | 0.1502 (6) | 0.3363 (5) | 0.102 (2) | |
H1MA | 0.6238 | 0.1201 | 0.3036 | 0.152* | |
H1MB | 0.4966 | 0.0988 | 0.3967 | 0.152* | |
H1MC | 0.4779 | 0.2451 | 0.3489 | 0.152* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn | 0.0452 (3) | 0.0325 (3) | 0.0352 (3) | −0.0201 (2) | −0.0057 (2) | −0.0003 (2) |
Cl | 0.0525 (6) | 0.0666 (7) | 0.0466 (6) | −0.0197 (5) | −0.0081 (4) | −0.0010 (5) |
O11A | 0.178 (5) | 0.074 (3) | 0.117 (4) | −0.024 (3) | −0.033 (3) | 0.017 (2) |
O12A | 0.086 (3) | 0.147 (4) | 0.113 (3) | −0.014 (3) | −0.003 (2) | −0.072 (3) |
O13A | 0.092 (3) | 0.167 (4) | 0.089 (3) | −0.077 (3) | −0.050 (2) | 0.056 (3) |
O14A | 0.058 (2) | 0.168 (4) | 0.082 (3) | −0.045 (2) | −0.0004 (18) | −0.021 (3) |
O1A | 0.0562 (16) | 0.0422 (13) | 0.0402 (13) | −0.0279 (12) | −0.0027 (11) | −0.0038 (10) |
O1B | 0.0619 (16) | 0.0394 (13) | 0.0364 (13) | −0.0284 (12) | −0.0099 (11) | −0.0011 (10) |
O1M | 0.0549 (17) | 0.0520 (17) | 0.079 (2) | −0.0131 (14) | −0.0237 (15) | −0.0046 (15) |
O1W | 0.0494 (17) | 0.0429 (15) | 0.085 (2) | −0.0138 (13) | −0.0175 (15) | −0.0106 (15) |
O51A | 0.109 (3) | 0.075 (2) | 0.082 (2) | −0.057 (2) | −0.010 (2) | −0.0262 (18) |
O52A | 0.075 (2) | 0.0443 (15) | 0.079 (2) | −0.0336 (15) | −0.0085 (16) | −0.0012 (15) |
O51B | 0.118 (3) | 0.070 (2) | 0.0542 (19) | −0.059 (2) | −0.0028 (18) | −0.0179 (16) |
O52B | 0.077 (2) | 0.0438 (15) | 0.0672 (19) | −0.0357 (15) | −0.0137 (15) | 0.0083 (13) |
N1A | 0.0425 (16) | 0.0380 (15) | 0.0372 (15) | −0.0191 (13) | −0.0062 (12) | 0.0017 (12) |
N1B | 0.0477 (17) | 0.0402 (16) | 0.0357 (15) | −0.0207 (13) | −0.0022 (13) | −0.0033 (12) |
N5A | 0.058 (2) | 0.0392 (18) | 0.075 (3) | −0.0207 (16) | −0.0147 (18) | −0.0091 (17) |
N5B | 0.0519 (19) | 0.0351 (16) | 0.060 (2) | −0.0188 (14) | −0.0114 (16) | −0.0013 (15) |
C1A | 0.0381 (19) | 0.0307 (17) | 0.046 (2) | −0.0126 (14) | −0.0089 (15) | 0.0008 (14) |
C2A | 0.0404 (19) | 0.0326 (17) | 0.046 (2) | −0.0133 (15) | −0.0051 (15) | −0.0065 (15) |
C3A | 0.067 (3) | 0.049 (2) | 0.045 (2) | −0.027 (2) | −0.0099 (19) | −0.0033 (17) |
C4A | 0.066 (3) | 0.051 (2) | 0.047 (2) | −0.024 (2) | −0.0111 (19) | −0.0098 (18) |
C5A | 0.041 (2) | 0.0349 (19) | 0.069 (3) | −0.0153 (16) | −0.0127 (18) | −0.0110 (17) |
C6A | 0.043 (2) | 0.0353 (18) | 0.049 (2) | −0.0167 (16) | −0.0068 (16) | 0.0026 (15) |
C7A | 0.046 (2) | 0.0349 (18) | 0.0398 (19) | −0.0180 (15) | −0.0057 (15) | 0.0059 (14) |
C8A | 0.066 (3) | 0.051 (2) | 0.038 (2) | −0.034 (2) | −0.0091 (17) | 0.0026 (16) |
C1B | 0.0427 (19) | 0.0288 (16) | 0.0414 (19) | −0.0138 (14) | −0.0083 (15) | −0.0007 (14) |
C2B | 0.0396 (19) | 0.0324 (17) | 0.0413 (19) | −0.0125 (15) | −0.0113 (15) | 0.0012 (14) |
C3B | 0.059 (2) | 0.043 (2) | 0.0373 (19) | −0.0234 (18) | −0.0098 (17) | 0.0011 (15) |
C4B | 0.052 (2) | 0.0390 (19) | 0.045 (2) | −0.0216 (17) | −0.0066 (17) | 0.0040 (16) |
C5B | 0.0414 (19) | 0.0299 (17) | 0.052 (2) | −0.0137 (15) | −0.0099 (16) | −0.0021 (15) |
C6B | 0.054 (2) | 0.0360 (18) | 0.0393 (19) | −0.0183 (16) | −0.0086 (16) | −0.0031 (15) |
C7B | 0.051 (2) | 0.0400 (19) | 0.0390 (19) | −0.0202 (17) | −0.0066 (16) | −0.0061 (15) |
C8B | 0.061 (2) | 0.058 (2) | 0.0362 (19) | −0.034 (2) | −0.0022 (17) | −0.0044 (17) |
C1M | 0.087 (4) | 0.075 (4) | 0.151 (6) | −0.011 (3) | −0.063 (4) | −0.008 (4) |
Mn—O1A | 1.893 (2) | C1A—C7A | 1.430 (5) |
Mn—O1B | 1.914 (2) | C2A—C3A | 1.397 (5) |
Mn—N1B | 1.982 (3) | C3A—C4A | 1.375 (5) |
Mn—N1A | 1.994 (3) | C3A—H3AA | 0.9300 |
Mn—O1M | 2.233 (3) | C4A—C5A | 1.395 (6) |
Mn—O1W | 2.263 (3) | C4A—H4AA | 0.9300 |
Cl—O13A | 1.395 (3) | C5A—C6A | 1.369 (5) |
Cl—O12A | 1.409 (4) | C6A—H6AA | 0.9300 |
Cl—O14A | 1.409 (3) | C7A—H7AA | 0.9300 |
Cl—O11A | 1.410 (4) | C8A—C8B | 1.505 (5) |
O1A—C2A | 1.320 (4) | C8A—H8AA | 0.9700 |
O1B—C2B | 1.313 (4) | C8A—H8AB | 0.9700 |
O1M—C1M | 1.385 (6) | C1B—C6B | 1.405 (4) |
O1M—H1M | 0.8200 | C1B—C2B | 1.411 (5) |
O1W—H1W1 | 0.818 (5) | C1B—C7B | 1.433 (5) |
O1W—H1W2 | 0.820 (5) | C2B—C3B | 1.421 (5) |
O51A—N5A | 1.216 (4) | C3B—C4B | 1.368 (5) |
O52A—N5A | 1.239 (4) | C3B—H3BA | 0.9300 |
O51B—N5B | 1.215 (4) | C4B—C5B | 1.394 (5) |
O52B—N5B | 1.240 (4) | C4B—H4BA | 0.9300 |
N1A—C7A | 1.281 (4) | C5B—C6B | 1.357 (5) |
N1A—C8A | 1.482 (4) | C6B—H6BA | 0.9300 |
N1B—C7B | 1.279 (4) | C7B—H7BA | 0.9300 |
N1B—C8B | 1.485 (4) | C8B—H8BA | 0.9700 |
N5A—C5A | 1.459 (4) | C8B—H8BB | 0.9700 |
N5B—C5B | 1.458 (4) | C1M—H1MA | 0.9600 |
C1A—C6A | 1.411 (5) | C1M—H1MB | 0.9600 |
C1A—C2A | 1.418 (5) | C1M—H1MC | 0.9600 |
O1A—Mn—O1B | 96.90 (10) | C3A—C4A—H4AA | 120.4 |
O1A—Mn—N1B | 171.73 (11) | C5A—C4A—H4AA | 120.4 |
O1B—Mn—N1B | 90.91 (11) | C6A—C5A—C4A | 121.3 (3) |
O1A—Mn—N1A | 90.69 (11) | C6A—C5A—N5A | 119.3 (4) |
O1B—Mn—N1A | 172.11 (11) | C4A—C5A—N5A | 119.4 (3) |
N1B—Mn—N1A | 81.61 (11) | C5A—C6A—C1A | 120.0 (3) |
O1A—Mn—O1M | 89.58 (11) | C5A—C6A—H6AA | 120.0 |
O1B—Mn—O1M | 90.50 (11) | C1A—C6A—H6AA | 120.0 |
N1B—Mn—O1M | 87.64 (12) | N1A—C7A—C1A | 124.6 (3) |
N1A—Mn—O1M | 91.72 (12) | N1A—C7A—H7AA | 117.7 |
O1A—Mn—O1W | 91.05 (11) | C1A—C7A—H7AA | 117.7 |
O1B—Mn—O1W | 87.43 (11) | N1A—C8A—C8B | 106.9 (3) |
N1B—Mn—O1W | 92.00 (12) | N1A—C8A—H8AA | 110.3 |
N1A—Mn—O1W | 90.28 (12) | C8B—C8A—H8AA | 110.3 |
O1M—Mn—O1W | 177.89 (11) | N1A—C8A—H8AB | 110.3 |
O13A—Cl—O12A | 109.6 (3) | C8B—C8A—H8AB | 110.3 |
O13A—Cl—O14A | 110.1 (2) | H8AA—C8A—H8AB | 108.6 |
O12A—Cl—O14A | 110.9 (3) | C6B—C1B—C2B | 119.7 (3) |
O13A—Cl—O11A | 109.3 (3) | C6B—C1B—C7B | 116.9 (3) |
O12A—Cl—O11A | 107.7 (3) | C2B—C1B—C7B | 123.4 (3) |
O14A—Cl—O11A | 109.1 (3) | O1B—C2B—C1B | 123.3 (3) |
C2A—O1A—Mn | 129.3 (2) | O1B—C2B—C3B | 118.6 (3) |
C2B—O1B—Mn | 128.4 (2) | C1B—C2B—C3B | 118.1 (3) |
C1M—O1M—Mn | 130.6 (3) | C4B—C3B—C2B | 121.1 (3) |
C1M—O1M—H1M | 109.5 | C4B—C3B—H3BA | 119.4 |
Mn—O1M—H1M | 106.9 | C2B—C3B—H3BA | 119.4 |
Mn—O1W—H1W1 | 107 (3) | C3B—C4B—C5B | 119.3 (3) |
Mn—O1W—H1W2 | 142 (3) | C3B—C4B—H4BA | 120.3 |
H1W1—O1W—H1W2 | 110.2 (9) | C5B—C4B—H4BA | 120.3 |
C7A—N1A—C8A | 120.4 (3) | C6B—C5B—C4B | 121.6 (3) |
C7A—N1A—Mn | 126.6 (2) | C6B—C5B—N5B | 117.8 (3) |
C8A—N1A—Mn | 113.0 (2) | C4B—C5B—N5B | 120.5 (3) |
C7B—N1B—C8B | 120.0 (3) | C5B—C6B—C1B | 120.2 (3) |
C7B—N1B—Mn | 126.3 (2) | C5B—C6B—H6BA | 119.9 |
C8B—N1B—Mn | 113.7 (2) | C1B—C6B—H6BA | 119.9 |
O51A—N5A—O52A | 123.4 (3) | N1B—C7B—C1B | 125.2 (3) |
O51A—N5A—C5A | 119.0 (4) | N1B—C7B—H7BA | 117.4 |
O52A—N5A—C5A | 117.6 (3) | C1B—C7B—H7BA | 117.4 |
O51B—N5B—O52B | 122.3 (3) | N1B—C8B—C8A | 106.3 (3) |
O51B—N5B—C5B | 119.9 (3) | N1B—C8B—H8BA | 110.5 |
O52B—N5B—C5B | 117.8 (3) | C8A—C8B—H8BA | 110.5 |
C6A—C1A—C2A | 119.2 (3) | N1B—C8B—H8BB | 110.5 |
C6A—C1A—C7A | 117.0 (3) | C8A—C8B—H8BB | 110.5 |
C2A—C1A—C7A | 123.8 (3) | H8BA—C8B—H8BB | 108.7 |
O1A—C2A—C3A | 118.7 (3) | O1M—C1M—H1MA | 109.5 |
O1A—C2A—C1A | 122.7 (3) | O1M—C1M—H1MB | 109.5 |
C3A—C2A—C1A | 118.6 (3) | H1MA—C1M—H1MB | 109.5 |
C4A—C3A—C2A | 121.7 (4) | O1M—C1M—H1MC | 109.5 |
C4A—C3A—H3AA | 119.1 | H1MA—C1M—H1MC | 109.5 |
C2A—C3A—H3AA | 119.1 | H1MB—C1M—H1MC | 109.5 |
C3A—C4A—C5A | 119.1 (4) | ||
O1B—Mn—O1A—C2A | 165.2 (3) | C3A—C4A—C5A—N5A | 177.6 (4) |
N1A—Mn—O1A—C2A | −17.0 (3) | O51A—N5A—C5A—C6A | −178.2 (4) |
O1M—Mn—O1A—C2A | 74.7 (3) | O52A—N5A—C5A—C6A | 1.8 (5) |
O1W—Mn—O1A—C2A | −107.3 (3) | O51A—N5A—C5A—C4A | 3.3 (6) |
O1A—Mn—O1B—C2B | 165.4 (3) | O52A—N5A—C5A—C4A | −176.7 (4) |
N1B—Mn—O1B—C2B | −17.3 (3) | C4A—C5A—C6A—C1A | 1.7 (6) |
O1M—Mn—O1B—C2B | −105.0 (3) | N5A—C5A—C6A—C1A | −176.7 (3) |
O1W—Mn—O1B—C2B | 74.6 (3) | C2A—C1A—C6A—C5A | −1.0 (5) |
O1A—Mn—O1M—C1M | −1.4 (5) | C7A—C1A—C6A—C5A | 177.4 (3) |
O1B—Mn—O1M—C1M | −98.3 (5) | C8A—N1A—C7A—C1A | 176.5 (3) |
N1B—Mn—O1M—C1M | 170.8 (5) | Mn—N1A—C7A—C1A | −5.6 (5) |
N1A—Mn—O1M—C1M | 89.2 (5) | C6A—C1A—C7A—N1A | 178.2 (3) |
O1W—Mn—O1M—C1M | −109 (3) | C2A—C1A—C7A—N1A | −3.5 (6) |
O1A—Mn—N1A—C7A | 12.8 (3) | C7A—N1A—C8A—C8B | 141.1 (3) |
O1B—Mn—N1A—C7A | 177.0 (7) | Mn—N1A—C8A—C8B | −37.1 (4) |
N1B—Mn—N1A—C7A | −164.1 (3) | Mn—O1B—C2B—C1B | 13.6 (5) |
O1M—Mn—N1A—C7A | −76.8 (3) | Mn—O1B—C2B—C3B | −168.3 (2) |
O1W—Mn—N1A—C7A | 103.9 (3) | C6B—C1B—C2B—O1B | 178.6 (3) |
O1A—Mn—N1A—C8A | −169.1 (2) | C7B—C1B—C2B—O1B | 1.0 (5) |
N1B—Mn—N1A—C8A | 13.9 (2) | C6B—C1B—C2B—C3B | 0.5 (5) |
O1M—Mn—N1A—C8A | 101.3 (2) | C7B—C1B—C2B—C3B | −177.1 (3) |
O1W—Mn—N1A—C8A | −78.1 (2) | O1B—C2B—C3B—C4B | −178.1 (3) |
O1A—Mn—N1B—C7B | 173.5 (7) | C1B—C2B—C3B—C4B | 0.1 (5) |
O1B—Mn—N1B—C7B | 12.6 (3) | C2B—C3B—C4B—C5B | −0.7 (6) |
N1A—Mn—N1B—C7B | −164.9 (3) | C3B—C4B—C5B—C6B | 0.7 (6) |
O1M—Mn—N1B—C7B | 103.0 (3) | C3B—C4B—C5B—N5B | 177.8 (3) |
O1W—Mn—N1B—C7B | −74.9 (3) | O51B—N5B—C5B—C6B | −4.2 (5) |
O1B—Mn—N1B—C8B | −169.3 (3) | O52B—N5B—C5B—C6B | 175.0 (3) |
N1A—Mn—N1B—C8B | 13.2 (3) | O51B—N5B—C5B—C4B | 178.6 (4) |
O1M—Mn—N1B—C8B | −78.9 (3) | O52B—N5B—C5B—C4B | −2.2 (5) |
O1W—Mn—N1B—C8B | 103.2 (3) | C4B—C5B—C6B—C1B | −0.1 (6) |
Mn—O1A—C2A—C3A | −167.7 (3) | N5B—C5B—C6B—C1B | −177.2 (3) |
Mn—O1A—C2A—C1A | 13.8 (5) | C2B—C1B—C6B—C5B | −0.5 (5) |
C6A—C1A—C2A—O1A | 178.0 (3) | C7B—C1B—C6B—C5B | 177.3 (3) |
C7A—C1A—C2A—O1A | −0.2 (6) | C8B—N1B—C7B—C1B | 177.8 (3) |
C6A—C1A—C2A—C3A | −0.5 (5) | Mn—N1B—C7B—C1B | −4.2 (5) |
C7A—C1A—C2A—C3A | −178.8 (3) | C6B—C1B—C7B—N1B | 176.7 (4) |
O1A—C2A—C3A—C4A | −177.2 (4) | C2B—C1B—C7B—N1B | −5.6 (6) |
C1A—C2A—C3A—C4A | 1.4 (6) | C7B—N1B—C8B—C8A | 141.9 (3) |
C2A—C3A—C4A—C5A | −0.8 (6) | Mn—N1B—C8B—C8A | −36.4 (4) |
C3A—C4A—C5A—C6A | −0.8 (6) | N1A—C8A—C8B—N1B | 45.6 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1M—H1M···O52Ai | 0.82 | 2.06 | 2.877 (4) | 179 |
O1W—H1W1···O52Bii | 0.82 (1) | 2.11 (1) | 2.905 (4) | 166 (5) |
O1W—H1W2···O12A | 0.82 (1) | 2.12 (3) | 2.842 (5) | 148 (5) |
Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z. |
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