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The title compound, trans-K[Cr(C3H2O4)2(H2O)2]·3H2O, comprises an octahedral coordinated Cr atom, bonded to two malonato ions and two water molecules and a K ion surrounded by nine O atoms.
Supporting information
CCDC reference: 193719
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.002 Å
- R factor = 0.025
- wR factor = 0.066
- Data-to-parameter ratio = 16.5
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level A:
DIFF_019 Alert A _diffrn_standards_number is missing
Number of standards used in measurement.
| Author response: The data have been collected on an area detector.
|
DIFF_020 Alert A _diffrn_standards_interval_count and
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
| Author response: The data have been collected on an area detector.
|
DIFF_022 Alert A _diffrn_standards_decay_% is missing
Percentage decrease in standards intensity.
| Author response: The data have been collected on an area detector.
|
3 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
0 Alert Level C = Please check
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991).
Crystal data top
K[Cr(C3H2O4)2(H2O)2](H2O)3 | F(000) = 788 |
Mr = 385.27 | Dx = 1.893 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 7.0279 (5) Å | Cell parameters from 34274 reflections |
b = 11.6943 (5) Å | θ = 3.7–29.7° |
c = 16.5623 (12) Å | µ = 1.22 mm−1 |
β = 96.791 (6)° | T = 173 K |
V = 1351.65 (15) Å3 | Block, purple |
Z = 4 | 0.48 × 0.24 × 0.22 mm |
Data collection top
STOE IPDS-II two-circle diffractometer | 3803 independent reflections |
Radiation source: fine-focus sealed tube | 3536 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
ω scans | θmax = 29.7°, θmin = 3.7° |
Absorption correction: empirical (MULABS; Spek, 1990; Blessing, 1995) | h = −9→9 |
Tmin = 0.583, Tmax = 0.764 | k = −16→16 |
25347 measured reflections | l = −23→23 |
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)] = 0.025 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.066 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0389P)2 + 0.4185P] where P = (Fo2 + 2Fc2)/3 |
3803 reflections | (Δ/σ)max = 0.002 |
230 parameters | Δρmax = 0.44 e Å−3 |
0 restraints | Δρmin = −0.70 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 | |
Cr1 | 0.55435 (2) | 0.600339 (14) | 0.695396 (9) | 0.01232 (6) | |
K1 | 0.55847 (4) | 0.82573 (2) | 0.508217 (16) | 0.02319 (7) | |
C1 | 0.38760 (15) | 0.81433 (9) | 0.74146 (6) | 0.01553 (19) | |
O11 | 0.47968 (12) | 0.76079 (7) | 0.69157 (5) | 0.01695 (15) | |
O12 | 0.37073 (14) | 0.92032 (8) | 0.73864 (5) | 0.02202 (17) | |
C2 | 0.28967 (16) | 0.74680 (10) | 0.80326 (7) | 0.0199 (2) | |
H2A | 0.2546 | 0.8011 | 0.8449 | 0.024* | |
H2B | 0.1687 | 0.7156 | 0.7751 | 0.024* | |
C3 | 0.39948 (15) | 0.64855 (9) | 0.84715 (6) | 0.01531 (18) | |
O31 | 0.51224 (11) | 0.58641 (7) | 0.80933 (5) | 0.01588 (15) | |
O32 | 0.37107 (13) | 0.62856 (8) | 0.91810 (5) | 0.02247 (17) | |
C4 | 0.70021 (16) | 0.38346 (10) | 0.63991 (7) | 0.01712 (19) | |
O41 | 0.62969 (12) | 0.43866 (7) | 0.69623 (5) | 0.01791 (16) | |
O42 | 0.70211 (15) | 0.27760 (8) | 0.63612 (6) | 0.02580 (19) | |
C5 | 0.79681 (19) | 0.44910 (11) | 0.57674 (8) | 0.0255 (2) | |
H5A | 0.9248 | 0.4734 | 0.6024 | 0.031* | |
H5B | 0.8173 | 0.3955 | 0.5323 | 0.031* | |
C6 | 0.69501 (15) | 0.55337 (9) | 0.53898 (6) | 0.01591 (19) | |
O61 | 0.59623 (12) | 0.61571 (7) | 0.58211 (5) | 0.01722 (15) | |
O62 | 0.71157 (14) | 0.57934 (8) | 0.46767 (5) | 0.02444 (18) | |
O1 | 0.28364 (11) | 0.55248 (7) | 0.66045 (5) | 0.01683 (15) | |
H1A | 0.242 (3) | 0.5098 (17) | 0.6925 (13) | 0.033 (5)* | |
H1B | 0.281 (3) | 0.5181 (17) | 0.6168 (13) | 0.031 (5)* | |
O2 | 0.82200 (11) | 0.65416 (8) | 0.73047 (5) | 0.01799 (15) | |
H2C | 0.826 (3) | 0.6913 (17) | 0.7748 (13) | 0.032 (5)* | |
H2D | 0.859 (3) | 0.7002 (18) | 0.6972 (13) | 0.036 (5)* | |
O3 | 0.92215 (17) | 0.82155 (9) | 0.63799 (7) | 0.0327 (2) | |
H3A | 1.022 (4) | 0.830 (2) | 0.6117 (15) | 0.053 (6)* | |
H3B | 0.921 (4) | 0.879 (2) | 0.6706 (17) | 0.059 (7)* | |
O4 | 0.18756 (14) | 0.89028 (10) | 0.53672 (7) | 0.0286 (2) | |
H4A | 0.102 (3) | 0.8916 (19) | 0.4946 (15) | 0.043 (6)* | |
H4B | 0.187 (3) | 0.957 (2) | 0.5484 (15) | 0.046 (6)* | |
O5 | 0.57363 (16) | 1.01361 (9) | 0.61085 (6) | 0.02728 (19) | |
H5C | 0.675 (4) | 1.037 (2) | 0.6317 (17) | 0.063 (8)* | |
H5D | 0.520 (3) | 0.9918 (19) | 0.6528 (14) | 0.043 (6)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cr1 | 0.01460 (9) | 0.01117 (9) | 0.01154 (9) | 0.00019 (5) | 0.00298 (6) | 0.00077 (5) |
K1 | 0.02673 (13) | 0.01761 (13) | 0.02617 (13) | 0.00148 (9) | 0.00701 (9) | 0.00350 (9) |
C1 | 0.0157 (4) | 0.0157 (5) | 0.0150 (4) | 0.0010 (3) | 0.0013 (3) | 0.0005 (3) |
O11 | 0.0210 (4) | 0.0134 (4) | 0.0173 (3) | 0.0019 (3) | 0.0058 (3) | 0.0009 (3) |
O12 | 0.0295 (4) | 0.0151 (4) | 0.0229 (4) | 0.0035 (3) | 0.0096 (3) | 0.0005 (3) |
C2 | 0.0194 (5) | 0.0200 (5) | 0.0217 (5) | 0.0037 (4) | 0.0079 (4) | 0.0050 (4) |
C3 | 0.0150 (4) | 0.0163 (5) | 0.0147 (4) | −0.0020 (4) | 0.0020 (3) | −0.0006 (3) |
O31 | 0.0183 (4) | 0.0165 (4) | 0.0133 (3) | 0.0016 (3) | 0.0039 (3) | 0.0014 (3) |
O32 | 0.0255 (4) | 0.0280 (4) | 0.0149 (4) | 0.0029 (3) | 0.0062 (3) | 0.0028 (3) |
C4 | 0.0183 (5) | 0.0162 (5) | 0.0167 (5) | 0.0038 (4) | 0.0011 (4) | 0.0019 (4) |
O41 | 0.0238 (4) | 0.0135 (4) | 0.0172 (3) | 0.0034 (3) | 0.0053 (3) | 0.0018 (3) |
O42 | 0.0395 (5) | 0.0158 (4) | 0.0227 (4) | 0.0066 (4) | 0.0061 (4) | 0.0004 (3) |
C5 | 0.0266 (6) | 0.0247 (6) | 0.0276 (6) | 0.0092 (5) | 0.0132 (4) | 0.0073 (5) |
C6 | 0.0168 (4) | 0.0158 (5) | 0.0153 (4) | −0.0033 (4) | 0.0023 (3) | −0.0012 (4) |
O61 | 0.0225 (4) | 0.0163 (4) | 0.0134 (3) | 0.0012 (3) | 0.0046 (3) | 0.0014 (3) |
O62 | 0.0362 (5) | 0.0230 (4) | 0.0153 (4) | −0.0008 (4) | 0.0079 (3) | 0.0003 (3) |
O1 | 0.0173 (3) | 0.0184 (4) | 0.0151 (3) | −0.0034 (3) | 0.0030 (3) | 0.0000 (3) |
O2 | 0.0162 (3) | 0.0209 (4) | 0.0170 (4) | −0.0023 (3) | 0.0025 (3) | 0.0002 (3) |
O3 | 0.0386 (5) | 0.0284 (5) | 0.0336 (5) | −0.0069 (4) | 0.0142 (4) | −0.0012 (4) |
O4 | 0.0241 (4) | 0.0327 (6) | 0.0285 (5) | −0.0022 (4) | 0.0007 (4) | −0.0037 (4) |
O5 | 0.0350 (5) | 0.0259 (5) | 0.0206 (4) | −0.0065 (4) | 0.0020 (4) | 0.0012 (3) |
Geometric parameters (Å, º) top
Cr1—O61 | 1.9417 (8) | C3—O32 | 1.2373 (13) |
Cr1—O11 | 1.9474 (8) | C3—O31 | 1.2906 (13) |
Cr1—O31 | 1.9512 (8) | O32—K1iv | 2.8488 (9) |
Cr1—O41 | 1.9630 (8) | C4—O42 | 1.2396 (15) |
Cr1—O1 | 2.0018 (8) | C4—O41 | 1.2813 (13) |
Cr1—O2 | 2.0034 (8) | C4—C5 | 1.5208 (16) |
K1—O61 | 2.7428 (9) | O42—K1iii | 3.0811 (10) |
K1—O5 | 2.7723 (10) | C5—C6 | 1.5112 (16) |
K1—O5i | 2.8014 (10) | C5—H5A | 0.9900 |
K1—O4 | 2.8069 (11) | C5—H5B | 0.9900 |
K1—O32ii | 2.8488 (9) | C6—O62 | 1.2383 (14) |
K1—O42iii | 3.0811 (11) | C6—O61 | 1.2810 (13) |
K1—O3 | 3.1394 (13) | O1—H1A | 0.81 (2) |
K1—O62 | 3.1752 (10) | O1—H1B | 0.83 (2) |
K1—O11 | 3.2408 (9) | O2—H2C | 0.85 (2) |
K1—C6 | 3.3480 (12) | O2—H2D | 0.83 (2) |
K1—K1i | 4.1606 (5) | O3—H3A | 0.87 (3) |
C1—O12 | 1.2455 (14) | O3—H3B | 0.87 (3) |
C1—O11 | 1.2727 (13) | O4—H4A | 0.86 (2) |
C1—C2 | 1.5205 (15) | O4—H4B | 0.80 (3) |
C2—C3 | 1.5203 (15) | O5—K1i | 2.8014 (10) |
C2—H2A | 0.9900 | O5—H5C | 0.80 (3) |
C2—H2B | 0.9900 | O5—H5D | 0.87 (2) |
| | | |
O61—Cr1—O11 | 87.16 (3) | O4—K1—K1i | 64.36 (2) |
O61—Cr1—O31 | 179.48 (3) | O32ii—K1—K1i | 86.59 (2) |
O11—Cr1—O31 | 92.34 (3) | O42iii—K1—K1i | 103.81 (2) |
O61—Cr1—O41 | 91.40 (3) | O3—K1—K1i | 101.45 (2) |
O11—Cr1—O41 | 178.53 (3) | O62—K1—K1i | 160.809 (19) |
O31—Cr1—O41 | 89.11 (3) | O11—K1—K1i | 103.682 (17) |
O61—Cr1—O1 | 89.65 (4) | C6—K1—K1i | 173.11 (2) |
O11—Cr1—O1 | 90.96 (4) | O12—C1—O11 | 121.24 (10) |
O31—Cr1—O1 | 90.50 (3) | O12—C1—C2 | 119.57 (10) |
O41—Cr1—O1 | 88.80 (4) | O11—C1—C2 | 119.14 (10) |
O61—Cr1—O2 | 90.38 (4) | C1—O11—Cr1 | 127.49 (7) |
O11—Cr1—O2 | 86.96 (4) | C1—O11—K1 | 130.50 (7) |
O31—Cr1—O2 | 89.45 (3) | Cr1—O11—K1 | 100.43 (3) |
O41—Cr1—O2 | 93.29 (4) | C3—C2—C1 | 118.02 (9) |
O1—Cr1—O2 | 177.91 (4) | C3—C2—H2A | 107.8 |
O61—K1—O5 | 116.19 (3) | C1—C2—H2A | 107.8 |
O61—K1—O5i | 157.09 (3) | C3—C2—H2B | 107.8 |
O5—K1—O5i | 83.43 (3) | C1—C2—H2B | 107.8 |
O61—K1—O4 | 102.04 (3) | H2A—C2—H2B | 107.1 |
O5—K1—O4 | 69.69 (3) | O32—C3—O31 | 122.13 (10) |
O5i—K1—O4 | 72.60 (3) | O32—C3—C2 | 117.84 (10) |
O61—K1—O32ii | 111.22 (3) | O31—C3—C2 | 119.98 (9) |
O5—K1—O32ii | 101.33 (3) | C3—O31—Cr1 | 126.47 (7) |
O5i—K1—O32ii | 73.57 (3) | C3—O32—K1iv | 133.10 (8) |
O4—K1—O32ii | 145.76 (3) | O42—C4—O41 | 123.19 (11) |
O61—K1—O42iii | 90.70 (3) | O42—C4—C5 | 117.44 (10) |
O5—K1—O42iii | 139.71 (3) | O41—C4—C5 | 119.28 (10) |
O5i—K1—O42iii | 66.41 (3) | C4—O41—Cr1 | 127.41 (7) |
O4—K1—O42iii | 75.96 (3) | C4—O42—K1iii | 114.96 (7) |
O32ii—K1—O42iii | 95.25 (3) | C6—C5—C4 | 117.64 (10) |
O61—K1—O3 | 69.67 (3) | C6—C5—H5A | 107.9 |
O5—K1—O3 | 67.88 (3) | C4—C5—H5A | 107.9 |
O5i—K1—O3 | 131.88 (3) | C6—C5—H5B | 107.9 |
O4—K1—O3 | 125.88 (3) | C4—C5—H5B | 107.9 |
O32ii—K1—O3 | 75.27 (3) | H5A—C5—H5B | 107.2 |
O42iii—K1—O3 | 152.40 (3) | O62—C6—O61 | 120.70 (11) |
O61—K1—O62 | 42.65 (2) | O62—C6—C5 | 119.95 (10) |
O5—K1—O62 | 149.26 (3) | O61—C6—C5 | 119.33 (10) |
O5i—K1—O62 | 123.51 (3) | O62—C6—K1 | 71.28 (7) |
O4—K1—O62 | 128.63 (3) | O61—C6—K1 | 51.60 (5) |
O32ii—K1—O62 | 75.99 (3) | C5—C6—K1 | 160.68 (8) |
O42iii—K1—O62 | 70.44 (2) | C6—O61—Cr1 | 129.80 (7) |
O3—K1—O62 | 82.06 (3) | C6—O61—K1 | 106.92 (7) |
O61—K1—O11 | 52.44 (2) | Cr1—O61—K1 | 119.76 (4) |
O5—K1—O11 | 67.02 (3) | C6—O62—K1 | 87.04 (7) |
O5i—K1—O11 | 137.53 (3) | Cr1—O1—H1A | 113.0 (14) |
O4—K1—O11 | 68.93 (3) | Cr1—O1—H1B | 108.0 (13) |
O32ii—K1—O11 | 139.71 (3) | H1A—O1—H1B | 108 (2) |
O42iii—K1—O11 | 118.91 (3) | Cr1—O2—H2C | 110.3 (13) |
O3—K1—O11 | 64.55 (3) | Cr1—O2—H2D | 111.6 (14) |
O62—K1—O11 | 94.89 (2) | H2C—O2—H2D | 105.0 (19) |
O61—K1—C6 | 21.47 (2) | K1—O3—H3A | 107.0 (16) |
O5—K1—C6 | 132.15 (3) | K1—O3—H3B | 110.2 (18) |
O5i—K1—C6 | 144.13 (3) | H3A—O3—H3B | 107 (2) |
O4—K1—C6 | 119.04 (3) | K1—O4—H4A | 116.0 (15) |
O32ii—K1—C6 | 91.91 (3) | K1—O4—H4B | 109.2 (17) |
O42iii—K1—C6 | 83.01 (3) | H4A—O4—H4B | 99 (2) |
O3—K1—C6 | 71.67 (3) | K1—O5—K1i | 96.57 (3) |
O62—K1—C6 | 21.68 (2) | K1—O5—H5C | 120 (2) |
O11—K1—C6 | 73.27 (2) | K1i—O5—H5C | 106 (2) |
O61—K1—K1i | 156.11 (2) | K1—O5—H5D | 105.6 (15) |
O5—K1—K1i | 41.98 (2) | K1i—O5—H5D | 128.5 (15) |
O5i—K1—K1i | 41.45 (2) | H5C—O5—H5D | 102 (2) |
| | | |
O12—C1—O11—Cr1 | 170.22 (8) | O4—K1—C6—O61 | −40.55 (8) |
C2—C1—O11—Cr1 | −12.35 (14) | O32ii—K1—C6—O61 | 154.74 (7) |
O12—C1—O11—K1 | −27.05 (15) | O42iii—K1—C6—O61 | −110.20 (7) |
C2—C1—O11—K1 | 150.38 (8) | O3—K1—C6—O61 | 80.94 (7) |
O61—Cr1—O11—C1 | 163.23 (9) | O62—K1—C6—O61 | −162.98 (11) |
O31—Cr1—O11—C1 | −16.91 (9) | O11—K1—C6—O61 | 12.85 (6) |
O1—Cr1—O11—C1 | 73.62 (9) | O61—K1—C6—C5 | −68.2 (2) |
O2—Cr1—O11—C1 | −106.24 (9) | O5—K1—C6—C5 | −20.6 (2) |
O61—Cr1—O11—K1 | −3.51 (3) | O5i—K1—C6—C5 | 150.6 (2) |
O31—Cr1—O11—K1 | 176.35 (3) | O4—K1—C6—C5 | −108.7 (2) |
O1—Cr1—O11—K1 | −93.11 (3) | O32ii—K1—C6—C5 | 86.5 (2) |
O2—Cr1—O11—K1 | 87.03 (3) | O42iii—K1—C6—C5 | −178.4 (2) |
O61—K1—O11—C1 | −163.02 (10) | O3—K1—C6—C5 | 12.7 (2) |
O5—K1—O11—C1 | 38.39 (9) | O62—K1—C6—C5 | 128.8 (2) |
O5i—K1—O11—C1 | −11.27 (11) | O11—K1—C6—C5 | −55.3 (2) |
O4—K1—O11—C1 | −37.68 (9) | O62—C6—O61—Cr1 | −177.06 (8) |
O32ii—K1—O11—C1 | 118.59 (9) | C5—C6—O61—Cr1 | 1.11 (15) |
O42iii—K1—O11—C1 | −97.03 (9) | K1—C6—O61—Cr1 | −158.26 (11) |
O3—K1—O11—C1 | 113.84 (9) | O62—C6—O61—K1 | −18.81 (12) |
O62—K1—O11—C1 | −167.36 (9) | C5—C6—O61—K1 | 159.37 (9) |
C6—K1—O11—C1 | −168.91 (9) | O11—Cr1—O61—C6 | 160.60 (10) |
K1i—K1—O11—C1 | 17.50 (9) | O41—Cr1—O61—C6 | −19.63 (10) |
O61—K1—O11—Cr1 | 3.13 (3) | O1—Cr1—O61—C6 | −108.42 (10) |
O5—K1—O11—Cr1 | −155.47 (4) | O2—Cr1—O61—C6 | 73.67 (10) |
O5i—K1—O11—Cr1 | 154.87 (4) | O11—Cr1—O61—K1 | 4.70 (4) |
O4—K1—O11—Cr1 | 128.46 (4) | O41—Cr1—O61—K1 | −175.53 (4) |
O32ii—K1—O11—Cr1 | −75.27 (5) | O1—Cr1—O61—K1 | 95.67 (4) |
O42iii—K1—O11—Cr1 | 69.11 (4) | O2—Cr1—O61—K1 | −82.24 (4) |
O3—K1—O11—Cr1 | −80.02 (4) | O5—K1—O61—C6 | −142.43 (7) |
O62—K1—O11—Cr1 | −1.22 (3) | O5i—K1—O61—C6 | 70.78 (11) |
C6—K1—O11—Cr1 | −2.77 (3) | O4—K1—O61—C6 | 144.47 (7) |
K1i—K1—O11—Cr1 | −176.36 (3) | O32ii—K1—O61—C6 | −27.23 (7) |
O12—C1—C2—C3 | −138.93 (11) | O42iii—K1—O61—C6 | 68.68 (7) |
O11—C1—C2—C3 | 43.59 (15) | O3—K1—O61—C6 | −91.46 (7) |
C1—C2—C3—O32 | 147.03 (11) | O62—K1—O61—C6 | 9.18 (6) |
C1—C2—C3—O31 | −35.60 (16) | O11—K1—O61—C6 | −164.42 (8) |
O32—C3—O31—Cr1 | 174.74 (8) | K1i—K1—O61—C6 | −163.19 (6) |
C2—C3—O31—Cr1 | −2.52 (14) | O5—K1—O61—Cr1 | 18.44 (6) |
O11—Cr1—O31—C3 | 24.78 (9) | O5i—K1—O61—Cr1 | −128.36 (7) |
O41—Cr1—O31—C3 | −155.00 (9) | O4—K1—O61—Cr1 | −54.67 (5) |
O1—Cr1—O31—C3 | −66.20 (9) | O32ii—K1—O61—Cr1 | 133.64 (4) |
O2—Cr1—O31—C3 | 111.71 (9) | O42iii—K1—O61—Cr1 | −130.46 (4) |
O31—C3—O32—K1iv | −153.28 (8) | O3—K1—O61—Cr1 | 69.40 (4) |
C2—C3—O32—K1iv | 24.03 (16) | O62—K1—O61—Cr1 | 170.04 (6) |
O42—C4—O41—Cr1 | −162.33 (9) | O11—K1—O61—Cr1 | −3.55 (3) |
C5—C4—O41—Cr1 | 21.19 (15) | C6—K1—O61—Cr1 | 160.86 (10) |
O61—Cr1—O41—C4 | 7.43 (10) | K1i—K1—O61—Cr1 | −2.32 (9) |
O31—Cr1—O41—C4 | −172.43 (10) | O61—C6—O62—K1 | 15.47 (10) |
O1—Cr1—O41—C4 | 97.06 (10) | C5—C6—O62—K1 | −162.69 (10) |
O2—Cr1—O41—C4 | −83.03 (10) | O61—K1—O62—C6 | −9.10 (6) |
O41—C4—O42—K1iii | 112.13 (10) | O5—K1—O62—C6 | 47.48 (10) |
C5—C4—O42—K1iii | −71.33 (12) | O5i—K1—O62—C6 | −164.85 (7) |
O42—C4—C5—C6 | 137.36 (12) | O4—K1—O62—C6 | −70.83 (8) |
O41—C4—C5—C6 | −45.96 (17) | O32ii—K1—O62—C6 | 136.13 (7) |
C4—C5—C6—O62 | −147.63 (12) | O42iii—K1—O62—C6 | −122.99 (7) |
C4—C5—C6—O61 | 34.18 (17) | O3—K1—O62—C6 | 59.42 (7) |
C4—C5—C6—K1 | 90.8 (2) | O11—K1—O62—C6 | −4.01 (7) |
O61—K1—C6—O62 | 162.98 (11) | K1i—K1—O62—C6 | 161.49 (6) |
O5—K1—C6—O62 | −149.45 (7) | O61—K1—O5—K1i | −167.61 (3) |
O5i—K1—C6—O62 | 21.83 (9) | O5i—K1—O5—K1i | 0.0 |
O4—K1—C6—O62 | 122.44 (7) | O4—K1—O5—K1i | −73.84 (4) |
O32ii—K1—C6—O62 | −42.28 (7) | O32ii—K1—O5—K1i | 71.74 (3) |
O42iii—K1—C6—O62 | 52.78 (7) | O42iii—K1—O5—K1i | −40.64 (6) |
O3—K1—C6—O62 | −116.08 (7) | O3—K1—O5—K1i | 140.55 (4) |
O11—K1—C6—O62 | 175.83 (7) | O62—K1—O5—K1i | 153.32 (4) |
O5—K1—C6—O61 | 47.56 (8) | O11—K1—O5—K1i | −148.80 (4) |
O5i—K1—C6—O61 | −141.16 (7) | C6—K1—O5—K1i | 174.87 (3) |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x+1/2, −y+3/2, z−1/2; (iii) −x+1, −y+1, −z+1; (iv) x−1/2, −y+3/2, z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O12v | 0.81 (2) | 1.80 (2) | 2.6054 (12) | 175 (2) |
O1—H1B···O62iii | 0.83 (2) | 1.81 (2) | 2.6262 (12) | 170 (2) |
O2—H2C···O42vi | 0.85 (2) | 1.82 (2) | 2.6614 (13) | 171.0 (19) |
O2—H2D···O3 | 0.83 (2) | 1.81 (2) | 2.6321 (14) | 169 (2) |
O3—H3A···O4vii | 0.87 (3) | 1.94 (3) | 2.7710 (15) | 160 (2) |
O3—H3B···O41vi | 0.87 (3) | 2.38 (3) | 3.1280 (14) | 145 (2) |
O3—H3B···O31vi | 0.87 (3) | 2.48 (3) | 3.2361 (14) | 146 (2) |
O4—H4A···O32viii | 0.86 (2) | 1.95 (2) | 2.7968 (14) | 165 (2) |
O4—H4B···O32ix | 0.80 (3) | 2.14 (3) | 2.9271 (15) | 169 (2) |
O5—H5C···O31vi | 0.80 (3) | 2.37 (3) | 3.1675 (14) | 174 (3) |
O5—H5D···O12 | 0.87 (2) | 2.04 (2) | 2.9011 (13) | 170 (2) |
Symmetry codes: (iii) −x+1, −y+1, −z+1; (v) −x+1/2, y−1/2, −z+3/2; (vi) −x+3/2, y+1/2, −z+3/2; (vii) x+1, y, z; (viii) x−1/2, −y+3/2, z−1/2; (ix) −x+1/2, y+1/2, −z+3/2. |
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