The title compound, [Mn2(C7H3NO4)2(H2O)5]·2H2O, has been prepared from the hydrothermal reaction of manganese(II) chloride tetrahydrate and pyridine-2,6-dicarboxylic acid. It is isostructural with the analogous CoII, NiII, CuII and ZnII compounds.
Supporting information
CCDC reference: 623995
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- R factor = 0.043
- wR factor = 0.105
- Data-to-parameter ratio = 11.2
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - O2 .. 5.88 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - O4 .. 5.62 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - N1 .. 6.58 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - N2 .. 5.90 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn2 - O10 .. 7.85 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn2 - O11 .. 6.83 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn2 - O12 .. 6.96 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn2
PLAT355_ALERT_3_C Long O-H Bond (0.82A) O10 - H101 ... 1.01 Ang.
PLAT355_ALERT_3_C Long O-H Bond (0.82A) O12 - H121 ... 1.01 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H1 .. H132 .. 2.14 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact C8 .. C10 .. 3.17 Ang.
PLAT731_ALERT_1_C Bond Calc 1.00(4), Rep 0.999(17) ...... 2.35 su-Ra
O9 -H91 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 105(3), Rep 105.1(14) ...... 2.14 su-Ra
H91 -O9 -H92 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 104(3), Rep 103.9(13) ...... 2.31 su-Ra
H101 -O10 -H102 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 104(3), Rep 104.6(14) ...... 2.14 su-Ra
H111 -O11 -H112 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 104(3), Rep 104.0(14) ...... 2.14 su-Ra
H121 -O12 -H122 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 104(3), Rep 104.3(14) ...... 2.14 su-Ra
H131 -O13 -H132 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 105(3), Rep 105.3(14) ...... 2.14 su-Ra
H1 -O101 -H2 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 104(4), Rep 104.1(14) ...... 2.86 su-Ra
H3 -O102 -H4 1.555 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.65(4), Rep 1.652(18) ...... 2.22 su-Ra
H91 -O5 1.555 1.656
PLAT736_ALERT_1_C H...A Calc 1.72(4), Rep 1.721(19) ...... 2.11 su-Ra
H122 -O1 1.555 1.655
PLAT736_ALERT_1_C H...A Calc 1.73(4), Rep 1.732(18) ...... 2.22 su-Ra
H131 -O3 1.555 1.556
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
24 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
10 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 1999); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
Pentaaqua-1
κ5O-(µ-pyridine-2,6-dicarboxylato-
1
κO2:2
κ3O2',
N,
O6)(pyridine-2,6-dicarboxylato- 2
κ3O2,
N,
O6)dimanganese(II)
dihydrate
top
Crystal data top
[Mn2(C7H3NO4)2(H2O)5]·2H2O | F(000) = 1152 |
Mr = 566.20 | Dx = 1.713 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 2511 reflections |
a = 8.4001 (4) Å | θ = 1.8–25.0° |
b = 27.4340 (14) Å | µ = 1.23 mm−1 |
c = 9.6260 (5) Å | T = 293 K |
β = 98.240 (1)° | Block, colourless |
V = 2195.39 (19) Å3 | 0.40 × 0.37 × 0.33 mm |
Z = 4 | |
Data collection top
Bruker SMART CCD diffractometer | 3831 independent reflections |
Radiation source: fine-focus sealed tube | 3087 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
φ and ω scans | θmax = 25.0°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −9→5 |
Tmin = 0.610, Tmax = 0.667 | k = −32→27 |
7587 measured reflections | l = −11→11 |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.105 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.12 | w = 1/[σ2(Fo2) + (0.0387P)2 + 2.7531P] where P = (Fo2 + 2Fc2)/3 |
3831 reflections | (Δ/σ)max = 0.001 |
341 parameters | Δρmax = 0.43 e Å−3 |
21 restraints | Δρmin = −0.39 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 | 0.25058 (6) | 0.386010 (18) | −0.01296 (6) | 0.02627 (16) | |
Mn2 | 0.76117 (6) | 0.399288 (19) | 0.44442 (6) | 0.02573 (16) | |
C1 | 0.0426 (5) | 0.31817 (15) | 0.1183 (4) | 0.0394 (9) | |
C2 | 0.1428 (5) | 0.28653 (14) | 0.0357 (4) | 0.0353 (9) | |
C3 | 0.1435 (5) | 0.23647 (15) | 0.0309 (5) | 0.0469 (11) | |
H3A | 0.0753 | 0.2183 | 0.0789 | 0.056* | |
C4 | 0.2486 (6) | 0.21365 (16) | −0.0473 (5) | 0.0545 (12) | |
H4A | 0.2526 | 0.1798 | −0.0507 | 0.065* | |
C5 | 0.3475 (5) | 0.24101 (16) | −0.1203 (5) | 0.0485 (11) | |
H5A | 0.4182 | 0.2260 | −0.1729 | 0.058* | |
C6 | 0.3386 (5) | 0.29096 (14) | −0.1131 (4) | 0.0369 (9) | |
C7 | 0.4247 (5) | 0.32755 (15) | −0.1920 (4) | 0.0408 (10) | |
C8 | 0.0824 (4) | 0.46940 (14) | −0.1646 (4) | 0.0337 (9) | |
C9 | 0.1942 (4) | 0.49134 (14) | −0.0442 (4) | 0.0313 (8) | |
C10 | 0.2078 (5) | 0.54027 (14) | −0.0114 (4) | 0.0361 (9) | |
H10A | 0.1442 | 0.5632 | −0.0644 | 0.043* | |
C11 | 0.3179 (5) | 0.55439 (15) | 0.1021 (4) | 0.0407 (10) | |
H11A | 0.3278 | 0.5871 | 0.1273 | 0.049* | |
C12 | 0.4140 (5) | 0.51961 (14) | 0.1787 (4) | 0.0381 (9) | |
H12A | 0.4899 | 0.5287 | 0.2543 | 0.046* | |
C13 | 0.3941 (4) | 0.47130 (14) | 0.1395 (4) | 0.0326 (8) | |
C14 | 0.4931 (5) | 0.42941 (14) | 0.2067 (4) | 0.0351 (9) | |
N1 | 0.2396 (4) | 0.31306 (11) | −0.0340 (3) | 0.0342 (7) | |
N2 | 0.2839 (4) | 0.45801 (11) | 0.0318 (3) | 0.0318 (7) | |
O1 | −0.0552 (4) | 0.29848 (11) | 0.1856 (4) | 0.0572 (9) | |
O2 | 0.0665 (3) | 0.36391 (10) | 0.1126 (3) | 0.0452 (7) | |
O3 | 0.5204 (4) | 0.31255 (12) | −0.2697 (4) | 0.0618 (9) | |
O4 | 0.3884 (4) | 0.37220 (10) | −0.1768 (3) | 0.0469 (7) | |
O5 | −0.0005 (3) | 0.49732 (10) | −0.2473 (3) | 0.0448 (7) | |
O6 | 0.0820 (3) | 0.42338 (10) | −0.1728 (3) | 0.0435 (7) | |
O7 | 0.6066 (3) | 0.44023 (10) | 0.2998 (3) | 0.0421 (7) | |
O8 | 0.4543 (3) | 0.38690 (10) | 0.1618 (3) | 0.0452 (7) | |
O9 | 0.8009 (4) | 0.46798 (11) | 0.5298 (3) | 0.0543 (8) | |
H91 | 0.882 (5) | 0.4784 (14) | 0.611 (4) | 0.081* | |
H92 | 0.759 (5) | 0.4988 (10) | 0.484 (4) | 0.081* | |
O10 | 0.9755 (3) | 0.41160 (10) | 0.3456 (3) | 0.0402 (7) | |
H101 | 0.982 (5) | 0.4456 (7) | 0.308 (4) | 0.060* | |
H102 | 1.003 (5) | 0.3905 (11) | 0.268 (3) | 0.060* | |
O11 | 0.9162 (4) | 0.36850 (11) | 0.6111 (3) | 0.0444 (7) | |
H111 | 0.886 (5) | 0.3385 (10) | 0.660 (4) | 0.067* | |
H112 | 0.966 (5) | 0.3904 (12) | 0.689 (3) | 0.067* | |
O12 | 0.7135 (3) | 0.33677 (11) | 0.3218 (3) | 0.0467 (7) | |
H121 | 0.619 (3) | 0.3458 (17) | 0.250 (3) | 0.070* | |
H122 | 0.799 (4) | 0.3273 (17) | 0.264 (4) | 0.070* | |
O13 | 0.5634 (4) | 0.38343 (12) | 0.5400 (4) | 0.0577 (9) | |
H131 | 0.551 (5) | 0.3560 (13) | 0.606 (5) | 0.087* | |
H132 | 0.460 (4) | 0.4019 (15) | 0.534 (5) | 0.087* | |
O101 | 0.7375 (4) | 0.57189 (12) | 0.4455 (4) | 0.0538 (8) | |
H1 | 0.736 (5) | 0.5866 (17) | 0.351 (3) | 0.081* | |
H2 | 0.835 (4) | 0.5853 (17) | 0.503 (4) | 0.081* | |
O102 | 0.8482 (4) | 0.29312 (12) | 0.7660 (4) | 0.0709 (11) | |
H3 | 0.884 (5) | 0.2605 (11) | 0.735 (6) | 0.106* | |
H4 | 0.728 (2) | 0.2908 (18) | 0.753 (6) | 0.106* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0294 (3) | 0.0216 (3) | 0.0271 (3) | −0.0022 (2) | 0.0015 (2) | −0.0010 (2) |
Mn2 | 0.0248 (3) | 0.0265 (3) | 0.0248 (3) | 0.0007 (2) | −0.0001 (2) | 0.0001 (2) |
C1 | 0.041 (2) | 0.040 (2) | 0.038 (2) | −0.0005 (19) | 0.0087 (19) | 0.0015 (18) |
C2 | 0.035 (2) | 0.036 (2) | 0.035 (2) | −0.0019 (17) | 0.0053 (17) | −0.0001 (17) |
C3 | 0.056 (3) | 0.037 (2) | 0.051 (3) | −0.003 (2) | 0.017 (2) | 0.002 (2) |
C4 | 0.076 (3) | 0.027 (2) | 0.064 (3) | 0.006 (2) | 0.021 (3) | 0.000 (2) |
C5 | 0.055 (3) | 0.043 (3) | 0.051 (3) | 0.012 (2) | 0.021 (2) | 0.001 (2) |
C6 | 0.034 (2) | 0.039 (2) | 0.039 (2) | 0.0052 (17) | 0.0076 (18) | 0.0001 (18) |
C7 | 0.041 (2) | 0.042 (3) | 0.041 (2) | 0.0001 (19) | 0.0093 (19) | −0.0009 (19) |
C8 | 0.032 (2) | 0.037 (2) | 0.030 (2) | −0.0016 (17) | −0.0008 (17) | 0.0020 (17) |
C9 | 0.0284 (19) | 0.032 (2) | 0.032 (2) | −0.0010 (16) | 0.0020 (16) | 0.0049 (16) |
C10 | 0.036 (2) | 0.032 (2) | 0.039 (2) | −0.0008 (17) | 0.0012 (18) | 0.0025 (17) |
C11 | 0.043 (2) | 0.035 (2) | 0.044 (2) | −0.0022 (18) | 0.0034 (19) | −0.0051 (18) |
C12 | 0.035 (2) | 0.037 (2) | 0.040 (2) | −0.0030 (17) | −0.0036 (18) | −0.0033 (18) |
C13 | 0.031 (2) | 0.036 (2) | 0.030 (2) | −0.0028 (16) | 0.0003 (16) | −0.0021 (16) |
C14 | 0.036 (2) | 0.040 (2) | 0.029 (2) | 0.0006 (18) | 0.0017 (17) | 0.0009 (17) |
N1 | 0.0315 (17) | 0.0334 (17) | 0.0363 (19) | −0.0010 (14) | −0.0004 (14) | −0.0009 (14) |
N2 | 0.0305 (16) | 0.0325 (18) | 0.0314 (18) | −0.0005 (14) | 0.0012 (14) | −0.0015 (14) |
O1 | 0.060 (2) | 0.0463 (18) | 0.074 (2) | −0.0032 (15) | 0.0386 (18) | 0.0033 (16) |
O2 | 0.0503 (18) | 0.0344 (16) | 0.0539 (19) | −0.0009 (13) | 0.0179 (15) | −0.0045 (13) |
O3 | 0.063 (2) | 0.065 (2) | 0.066 (2) | 0.0101 (17) | 0.0376 (18) | 0.0086 (17) |
O4 | 0.0575 (19) | 0.0368 (17) | 0.0498 (18) | −0.0054 (14) | 0.0192 (15) | 0.0003 (13) |
O5 | 0.0499 (17) | 0.0369 (16) | 0.0421 (17) | −0.0040 (13) | −0.0125 (13) | 0.0063 (13) |
O6 | 0.0506 (17) | 0.0303 (15) | 0.0447 (17) | −0.0046 (13) | −0.0097 (14) | 0.0002 (12) |
O7 | 0.0385 (16) | 0.0430 (16) | 0.0400 (16) | 0.0009 (13) | −0.0106 (13) | 0.0005 (13) |
O8 | 0.0456 (17) | 0.0356 (16) | 0.0498 (18) | 0.0028 (13) | −0.0084 (14) | −0.0020 (13) |
O9 | 0.069 (2) | 0.0361 (17) | 0.050 (2) | 0.0033 (15) | −0.0180 (16) | −0.0053 (14) |
O10 | 0.0449 (16) | 0.0351 (15) | 0.0410 (16) | −0.0017 (13) | 0.0078 (13) | 0.0019 (13) |
O11 | 0.0494 (17) | 0.0397 (16) | 0.0409 (17) | −0.0018 (14) | −0.0048 (14) | 0.0044 (13) |
O12 | 0.0424 (17) | 0.0451 (18) | 0.0522 (18) | 0.0000 (14) | 0.0059 (14) | −0.0099 (14) |
O13 | 0.0477 (18) | 0.059 (2) | 0.072 (2) | 0.0109 (15) | 0.0272 (17) | 0.0201 (17) |
O101 | 0.0450 (18) | 0.059 (2) | 0.057 (2) | 0.0018 (15) | 0.0055 (15) | 0.0049 (16) |
O102 | 0.064 (2) | 0.044 (2) | 0.108 (3) | 0.0043 (17) | 0.025 (2) | 0.013 (2) |
Geometric parameters (Å, º) top
Mn1—N1 | 2.012 (3) | C8—O6 | 1.265 (5) |
Mn1—N2 | 2.032 (3) | C8—C9 | 1.508 (5) |
Mn1—O2 | 2.180 (3) | C9—N2 | 1.335 (5) |
Mn1—O4 | 2.120 (3) | C9—C10 | 1.380 (5) |
Mn1—O6 | 2.190 (3) | C10—C11 | 1.382 (5) |
Mn1—O8 | 2.222 (3) | C10—H10A | 0.930 |
Mn2—O7 | 2.090 (3) | C11—C12 | 1.391 (6) |
Mn2—O9 | 2.064 (3) | C11—H11A | 0.930 |
Mn2—O10 | 2.180 (3) | C12—C13 | 1.382 (5) |
Mn2—O11 | 2.094 (3) | C12—H12A | 0.930 |
Mn2—O12 | 2.088 (3) | C13—N2 | 1.338 (5) |
Mn2—O13 | 2.058 (3) | C13—C14 | 1.509 (5) |
C1—O1 | 1.241 (5) | C14—O7 | 1.247 (4) |
C1—O2 | 1.273 (5) | C14—O8 | 1.270 (5) |
C1—C2 | 1.512 (5) | O9—H91 | 0.999 (17) |
C2—N1 | 1.341 (5) | O9—H92 | 0.994 (17) |
C2—C3 | 1.374 (6) | O10—H101 | 1.00 (2) |
C3—C4 | 1.389 (6) | O10—H102 | 1.00 (2) |
C3—H3A | 0.930 | O11—H111 | 1.00 (2) |
C4—C5 | 1.383 (6) | O11—H112 | 1.00 (2) |
C4—H4A | 0.930 | O12—H121 | 1.00 (2) |
C5—C6 | 1.375 (6) | O12—H122 | 1.00 (2) |
C5—H5A | 0.930 | O13—H131 | 1.00 (2) |
C6—N1 | 1.349 (5) | O13—H132 | 1.00 (2) |
C6—C7 | 1.505 (6) | O101—H1 | 1.00 (2) |
C7—O3 | 1.244 (5) | O101—H2 | 1.00 (2) |
C7—O4 | 1.276 (5) | O102—H3 | 1.00 (2) |
C8—O5 | 1.244 (4) | O102—H4 | 1.00 (2) |
| | | |
N1—Mn1—N2 | 172.21 (13) | O4—C7—C6 | 116.3 (3) |
N1—Mn1—O4 | 76.67 (12) | O5—C8—O6 | 125.4 (4) |
N2—Mn1—O4 | 104.95 (12) | O5—C8—C9 | 118.4 (3) |
N1—Mn1—O2 | 75.72 (12) | O6—C8—C9 | 116.2 (3) |
N2—Mn1—O2 | 103.87 (11) | N2—C9—C10 | 121.3 (3) |
O4—Mn1—O2 | 150.33 (11) | N2—C9—C8 | 112.9 (3) |
N1—Mn1—O6 | 112.28 (11) | C10—C9—C8 | 125.9 (3) |
N2—Mn1—O6 | 75.50 (11) | C9—C10—C11 | 118.5 (4) |
O4—Mn1—O6 | 85.88 (12) | C9—C10—H10A | 120.7 |
O2—Mn1—O6 | 94.65 (11) | C11—C10—H10A | 120.7 |
N1—Mn1—O8 | 96.10 (11) | C10—C11—C12 | 119.9 (4) |
N2—Mn1—O8 | 76.17 (11) | C10—C11—H11A | 120.1 |
O4—Mn1—O8 | 96.99 (12) | C12—C11—H11A | 120.1 |
O2—Mn1—O8 | 96.53 (11) | C13—C12—C11 | 118.4 (4) |
O6—Mn1—O8 | 151.29 (10) | C13—C12—H12A | 120.8 |
O13—Mn2—O9 | 96.31 (14) | C11—C12—H12A | 120.8 |
O13—Mn2—O12 | 88.71 (13) | N2—C13—C12 | 121.1 (4) |
O9—Mn2—O12 | 169.15 (13) | N2—C13—C14 | 113.7 (3) |
O13—Mn2—O7 | 86.96 (12) | C12—C13—C14 | 125.2 (3) |
O9—Mn2—O7 | 79.86 (11) | O7—C14—O8 | 126.5 (4) |
O12—Mn2—O7 | 90.84 (11) | O7—C14—C13 | 116.4 (3) |
O13—Mn2—O11 | 91.45 (13) | O8—C14—C13 | 117.1 (3) |
O9—Mn2—O11 | 90.91 (12) | C2—N1—C6 | 120.4 (3) |
O12—Mn2—O11 | 98.60 (12) | C2—N1—Mn1 | 120.8 (3) |
O7—Mn2—O11 | 170.39 (11) | C6—N1—Mn1 | 118.7 (3) |
O13—Mn2—O10 | 176.57 (12) | C9—N2—C13 | 120.8 (3) |
O9—Mn2—O10 | 86.31 (13) | C9—N2—Mn1 | 120.0 (2) |
O12—Mn2—O10 | 89.08 (11) | C13—N2—Mn1 | 119.2 (3) |
O7—Mn2—O10 | 95.69 (11) | C1—O2—Mn1 | 115.3 (2) |
O11—Mn2—O10 | 86.29 (11) | C7—O4—Mn1 | 115.0 (3) |
O1—C1—O2 | 124.9 (4) | C8—O6—Mn1 | 115.3 (2) |
O1—C1—C2 | 119.0 (4) | C14—O7—Mn2 | 133.5 (3) |
O2—C1—C2 | 116.1 (3) | C14—O8—Mn1 | 113.6 (2) |
N1—C2—C3 | 121.3 (4) | Mn2—O9—H91 | 129 (2) |
N1—C2—C1 | 112.0 (3) | Mn2—O9—H92 | 125 (2) |
C3—C2—C1 | 126.6 (4) | H91—O9—H92 | 105.1 (14) |
C2—C3—C4 | 118.4 (4) | Mn2—O10—H101 | 113 (2) |
C2—C3—H3A | 120.8 | Mn2—O10—H102 | 122 (2) |
C4—C3—H3A | 120.8 | H101—O10—H102 | 103.9 (13) |
C5—C4—C3 | 120.3 (4) | Mn2—O11—H111 | 121 (2) |
C5—C4—H4A | 119.8 | Mn2—O11—H112 | 118 (2) |
C3—C4—H4A | 119.8 | H111—O11—H112 | 104.6 (14) |
C6—C5—C4 | 118.4 (4) | Mn2—O12—H121 | 105 (3) |
C6—C5—H5A | 120.8 | Mn2—O12—H122 | 116 (3) |
C4—C5—H5A | 120.8 | H121—O12—H122 | 104.0 (14) |
N1—C6—C5 | 121.2 (4) | Mn2—O13—H131 | 127 (2) |
N1—C6—C7 | 111.4 (3) | Mn2—O13—H132 | 128 (2) |
C5—C6—C7 | 127.3 (4) | H131—O13—H132 | 104.3 (14) |
O3—C7—O4 | 124.9 (4) | H1—O101—H2 | 105.3 (14) |
O3—C7—C6 | 118.8 (4) | H3—O102—H4 | 104.1 (14) |
| | | |
O1—C1—C2—N1 | 178.5 (4) | C8—C9—N2—Mn1 | −3.8 (4) |
O2—C1—C2—N1 | −1.6 (5) | C12—C13—N2—C9 | 2.5 (5) |
O1—C1—C2—C3 | −3.1 (7) | C14—C13—N2—C9 | −175.6 (3) |
O2—C1—C2—C3 | 176.8 (4) | C12—C13—N2—Mn1 | −176.2 (3) |
N1—C2—C3—C4 | 0.6 (7) | C14—C13—N2—Mn1 | 5.7 (4) |
C1—C2—C3—C4 | −177.7 (4) | O4—Mn1—N2—C9 | 83.9 (3) |
C2—C3—C4—C5 | −1.2 (7) | O2—Mn1—N2—C9 | −89.0 (3) |
C3—C4—C5—C6 | 0.0 (7) | O6—Mn1—N2—C9 | 2.3 (3) |
C4—C5—C6—N1 | 1.9 (7) | O8—Mn1—N2—C9 | 177.6 (3) |
C4—C5—C6—C7 | −175.0 (4) | O4—Mn1—N2—C13 | −97.4 (3) |
N1—C6—C7—O3 | 180.0 (4) | O2—Mn1—N2—C13 | 89.7 (3) |
C5—C6—C7—O3 | −2.9 (7) | O6—Mn1—N2—C13 | −179.0 (3) |
N1—C6—C7—O4 | −2.3 (5) | O8—Mn1—N2—C13 | −3.7 (3) |
C5—C6—C7—O4 | 174.8 (4) | O1—C1—O2—Mn1 | 179.0 (3) |
O5—C8—C9—N2 | −176.0 (3) | C2—C1—O2—Mn1 | −1.0 (5) |
O6—C8—C9—N2 | 3.6 (5) | N1—Mn1—O2—C1 | 2.2 (3) |
O5—C8—C9—C10 | 3.8 (6) | N2—Mn1—O2—C1 | −169.8 (3) |
O6—C8—C9—C10 | −176.5 (4) | O4—Mn1—O2—C1 | 24.1 (4) |
N2—C9—C10—C11 | 0.5 (6) | O6—Mn1—O2—C1 | 114.0 (3) |
C8—C9—C10—C11 | −179.3 (4) | O8—Mn1—O2—C1 | −92.5 (3) |
C9—C10—C11—C12 | 1.2 (6) | O3—C7—O4—Mn1 | −170.7 (4) |
C10—C11—C12—C13 | −1.1 (6) | C6—C7—O4—Mn1 | 11.7 (5) |
C11—C12—C13—N2 | −0.8 (6) | N1—Mn1—O4—C7 | −12.6 (3) |
C11—C12—C13—C14 | 177.1 (4) | N2—Mn1—O4—C7 | 159.5 (3) |
N2—C13—C14—O7 | 174.1 (3) | O2—Mn1—O4—C7 | −34.5 (4) |
C12—C13—C14—O7 | −3.9 (6) | O6—Mn1—O4—C7 | −126.7 (3) |
N2—C13—C14—O8 | −4.9 (5) | O8—Mn1—O4—C7 | 82.1 (3) |
C12—C13—C14—O8 | 177.1 (4) | O5—C8—O6—Mn1 | 177.8 (3) |
C3—C2—N1—C6 | 1.2 (6) | C9—C8—O6—Mn1 | −1.8 (4) |
C1—C2—N1—C6 | 179.7 (3) | N1—Mn1—O6—C8 | 179.5 (3) |
C3—C2—N1—Mn1 | −174.8 (3) | N2—Mn1—O6—C8 | −0.1 (3) |
C1—C2—N1—Mn1 | 3.7 (4) | O4—Mn1—O6—C8 | −106.7 (3) |
C5—C6—N1—C2 | −2.5 (6) | O2—Mn1—O6—C8 | 103.1 (3) |
C7—C6—N1—C2 | 174.8 (3) | O8—Mn1—O6—C8 | −9.6 (4) |
C5—C6—N1—Mn1 | 173.6 (3) | O8—C14—O7—Mn2 | −10.6 (6) |
C7—C6—N1—Mn1 | −9.1 (4) | C13—C14—O7—Mn2 | 170.5 (2) |
O4—Mn1—N1—C2 | −172.3 (3) | O13—Mn2—O7—C14 | −67.6 (4) |
O2—Mn1—N1—C2 | −3.3 (3) | O9—Mn2—O7—C14 | −164.6 (4) |
O6—Mn1—N1—C2 | −92.5 (3) | O12—Mn2—O7—C14 | 21.0 (4) |
O8—Mn1—N1—C2 | 91.9 (3) | O10—Mn2—O7—C14 | 110.2 (4) |
O4—Mn1—N1—C6 | 11.6 (3) | O7—C14—O8—Mn1 | −177.0 (3) |
O2—Mn1—N1—C6 | −179.4 (3) | C13—C14—O8—Mn1 | 1.9 (4) |
O6—Mn1—N1—C6 | 91.4 (3) | N1—Mn1—O8—C14 | −178.2 (3) |
O8—Mn1—N1—C6 | −84.2 (3) | N2—Mn1—O8—C14 | 0.8 (3) |
C10—C9—N2—C13 | −2.4 (5) | O4—Mn1—O8—C14 | 104.5 (3) |
C8—C9—N2—C13 | 177.5 (3) | O2—Mn1—O8—C14 | −102.0 (3) |
C10—C9—N2—Mn1 | 176.3 (3) | O6—Mn1—O8—C14 | 10.3 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O9—H91···O5i | 1.00 (2) | 1.65 (2) | 2.648 (4) | 174 (5) |
O9—H92···O101 | 1.00 (2) | 2.04 (2) | 2.991 (4) | 159 (3) |
O10—H101···O5ii | 1.00 (2) | 1.69 (2) | 2.691 (4) | 178 (4) |
O10—H102···O2iii | 1.00 (2) | 1.81 (2) | 2.796 (4) | 168 (3) |
O11—H112···O6i | 1.00 (2) | 1.78 (2) | 2.775 (4) | 171 (4) |
O11—H111···O102 | 1.00 (2) | 1.67 (2) | 2.659 (4) | 170 (3) |
O12—H122···O1iii | 1.00 (2) | 1.72 (2) | 2.707 (4) | 167 (4) |
O12—H121···O8 | 1.00 (2) | 1.89 (2) | 2.836 (4) | 156 (4) |
O13—H131···O3iv | 1.00 (2) | 1.73 (2) | 2.731 (4) | 174 (4) |
O13—H132···O101v | 1.00 (2) | 1.84 (2) | 2.830 (4) | 168 (4) |
O101—H2···O10vi | 1.00 (2) | 2.00 (2) | 2.945 (4) | 159 (4) |
O101—H1···O4ii | 1.00 (2) | 2.16 (3) | 3.063 (4) | 150 (4) |
O101—H1···O6ii | 1.00 (2) | 2.47 (4) | 3.217 (4) | 131 (4) |
O102—H4···O3iv | 1.00 (2) | 1.83 (2) | 2.777 (5) | 157 (4) |
O102—H3···O1vii | 1.00 (2) | 1.78 (2) | 2.785 (4) | 178 (6) |
Symmetry codes: (i) x+1, y, z+1; (ii) −x+1, −y+1, −z; (iii) x+1, y, z; (iv) x, y, z+1; (v) −x+1, −y+1, −z+1; (vi) −x+2, −y+1, −z+1; (vii) x+1, −y+1/2, z+1/2. |