The title complex, [Co(H
2O)
6](C
10H
9O
5)
2·3H
2O, consists of [Co(H
2O)
6]
2+ cations and 2-(4-carboxylatophenoxy)propionate anions along with uncoordinated water molecules. The Co atoms, which each lie on a center of symmetry, have octahedral coordination. The cations and anions are linked by O—H
O hydrogen bonds into a three-dimensional supramolecular framework.
Supporting information
CCDC reference: 636754
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.002 Å
- Disorder in solvent or counterion
- R factor = 0.033
- wR factor = 0.100
- Data-to-parameter ratio = 15.6
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact O7W .. O9 .. 2.72 Ang.
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Co1
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Co2
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 6.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O7W
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O7W'
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 17
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 7
O
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C40 H68 Co2 O38
Atom count from _chemical_formula_moiety:C40 H72 Co2 O38
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
10 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Bis[hexaaquacobalt(II)] tetrakis[2-(4-carboxyphenoxy)propionate] hexahydrate
top
Crystal data top
[Co(H2O)6](C10H9O5)2·3H2O | F(000) = 1332 |
Mr = 637.40 | Dx = 1.461 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 29826 reflections |
a = 8.0171 (16) Å | θ = 3.0–27.4° |
b = 13.288 (3) Å | µ = 0.67 mm−1 |
c = 27.352 (6) Å | T = 295 K |
β = 95.99 (3)° | Prism, pink |
V = 2898.0 (10) Å3 | 0.36 × 0.28 × 0.19 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 6615 independent reflections |
Radiation source: fine-focus sealed tube | 5127 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
Detector resolution: 10.000 pixels mm-1 | θmax = 27.5°, θmin = 3.0° |
ω scans | h = −10→9 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −17→17 |
Tmin = 0.794, Tmax = 0.883 | l = −35→35 |
45283 measured reflections | |
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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.100 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0551P)2 + 0.6509P] where P = (Fo2 + 2Fc2)/3 |
6615 reflections | (Δ/σ)max = 0.001 |
424 parameters | Δρmax = 0.44 e Å−3 |
26 restraints | Δρmin = −0.38 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 | Occ. (<1) |
Co1 | 0.5000 | 0.5000 | 0.5000 | 0.02788 (9) | |
Co2 | 0.0000 | 0.0000 | 0.5000 | 0.03835 (10) | |
O1W | 0.46947 (15) | 0.42061 (9) | 0.56441 (4) | 0.0389 (3) | |
H1W1 | 0.5631 (16) | 0.4146 (15) | 0.5814 (7) | 0.058* | |
H1W2 | 0.421 (2) | 0.3650 (10) | 0.5625 (8) | 0.058* | |
O2W | 0.68712 (17) | 0.58142 (11) | 0.54118 (4) | 0.0480 (3) | |
H2W1 | 0.753 (2) | 0.6124 (17) | 0.5266 (6) | 0.072* | |
H2W2 | 0.694 (3) | 0.5882 (18) | 0.5710 (3) | 0.072* | |
O3W | 0.30891 (18) | 0.59848 (10) | 0.51513 (5) | 0.0489 (3) | |
H3W1 | 0.258 (3) | 0.6190 (16) | 0.4894 (5) | 0.073* | |
H3W2 | 0.327 (3) | 0.6422 (13) | 0.5365 (6) | 0.073* | |
O4W | 0.0126 (3) | −0.12481 (12) | 0.54528 (6) | 0.0777 (5) | |
H4W1 | 0.067 (4) | −0.123 (2) | 0.5726 (6) | 0.117* | |
H4W2 | −0.021 (4) | −0.1811 (12) | 0.5368 (10) | 0.117* | |
O5W | 0.25825 (17) | 0.01272 (11) | 0.51314 (6) | 0.0564 (4) | |
H5W1 | 0.312 (3) | −0.0412 (10) | 0.5133 (10) | 0.085* | |
H5W2 | 0.309 (3) | 0.0619 (11) | 0.5042 (10) | 0.085* | |
O6W | −0.02801 (16) | 0.09698 (10) | 0.55941 (5) | 0.0455 (3) | |
H6W1 | 0.0582 (19) | 0.1052 (16) | 0.5789 (7) | 0.068* | |
H6W2 | −0.088 (2) | 0.1471 (12) | 0.5561 (8) | 0.068* | |
O8W | 0.0985 (2) | 0.24011 (12) | 0.91176 (5) | 0.0609 (4) | |
H8W1 | 0.016 (2) | 0.2162 (19) | 0.8953 (8) | 0.091* | |
H8W2 | 0.156 (3) | 0.2765 (18) | 0.8952 (8) | 0.091* | |
O9W | 0.87189 (16) | 0.71247 (10) | 0.49215 (4) | 0.0418 (3) | |
H9W1 | 0.7971 (19) | 0.7430 (16) | 0.4735 (6) | 0.063* | |
H9W2 | 0.9460 (19) | 0.6929 (16) | 0.4747 (6) | 0.063* | |
O1 | −0.19604 (17) | 0.02684 (9) | 0.80385 (4) | 0.0432 (3) | |
H100 | −0.221 (3) | −0.0105 (15) | 0.8259 (7) | 0.065* | |
O2 | −0.18372 (18) | 0.14195 (9) | 0.86315 (4) | 0.0485 (3) | |
O3 | 0.02470 (14) | 0.40917 (8) | 0.68850 (4) | 0.0325 (2) | |
O4 | −0.12075 (15) | 0.32308 (10) | 0.56783 (4) | 0.0437 (3) | |
O5 | −0.25448 (13) | 0.39864 (9) | 0.62510 (4) | 0.0358 (3) | |
O6 | 0.32756 (19) | 0.49657 (9) | 0.80957 (5) | 0.0457 (3) | |
H200 | 0.297 (3) | 0.5334 (16) | 0.8304 (7) | 0.069* | |
O7 | 0.28863 (16) | 0.37886 (9) | 0.86505 (4) | 0.0419 (3) | |
O8 | 0.51164 (14) | 0.11239 (8) | 0.69070 (4) | 0.0345 (2) | |
O9 | 0.38588 (15) | 0.21256 (10) | 0.57172 (4) | 0.0450 (3) | |
O10 | 0.23928 (13) | 0.13195 (9) | 0.62413 (4) | 0.0352 (2) | |
C1 | −0.1707 (2) | 0.11835 (12) | 0.82046 (6) | 0.0324 (3) | |
C2 | −0.12372 (19) | 0.19196 (11) | 0.78360 (5) | 0.0299 (3) | |
C3 | −0.1190 (2) | 0.29426 (12) | 0.79559 (5) | 0.0344 (3) | |
H3 | −0.1489 | 0.3150 | 0.8260 | 0.041* | |
C4 | −0.0708 (2) | 0.36449 (12) | 0.76302 (5) | 0.0332 (3) | |
H4 | −0.0682 | 0.4324 | 0.7713 | 0.040* | |
C5 | −0.02582 (18) | 0.33347 (11) | 0.71751 (5) | 0.0279 (3) | |
C6 | −0.0324 (2) | 0.23220 (12) | 0.70465 (5) | 0.0333 (3) | |
H6 | −0.0043 | 0.2116 | 0.6741 | 0.040* | |
C7 | −0.0814 (2) | 0.16232 (12) | 0.73794 (6) | 0.0334 (3) | |
H7 | −0.0859 | 0.0945 | 0.7295 | 0.040* | |
C8 | 0.04443 (19) | 0.38881 (12) | 0.63805 (5) | 0.0317 (3) | |
H8 | 0.1212 | 0.3321 | 0.6355 | 0.038* | |
C9 | 0.1186 (3) | 0.48452 (15) | 0.61865 (7) | 0.0486 (5) | |
H9A | 0.0442 | 0.5399 | 0.6224 | 0.073* | |
H9B | 0.1332 | 0.4761 | 0.5845 | 0.073* | |
H9C | 0.2253 | 0.4979 | 0.6368 | 0.073* | |
C10 | −0.12394 (19) | 0.36765 (11) | 0.60823 (5) | 0.0300 (3) | |
C11 | 0.3269 (2) | 0.40249 (12) | 0.82428 (6) | 0.0327 (3) | |
C12 | 0.37600 (19) | 0.32920 (12) | 0.78785 (5) | 0.0308 (3) | |
C13 | 0.3772 (2) | 0.22688 (12) | 0.79911 (6) | 0.0370 (4) | |
H13 | 0.3476 | 0.2059 | 0.8295 | 0.044* | |
C14 | 0.4215 (2) | 0.15685 (12) | 0.76599 (6) | 0.0361 (4) | |
H14 | 0.4217 | 0.0888 | 0.7739 | 0.043* | |
C15 | 0.46627 (19) | 0.18808 (11) | 0.72048 (5) | 0.0300 (3) | |
C16 | 0.4655 (2) | 0.28963 (12) | 0.70848 (6) | 0.0348 (3) | |
H16 | 0.4951 | 0.3106 | 0.6781 | 0.042* | |
C17 | 0.4199 (2) | 0.35953 (12) | 0.74239 (6) | 0.0341 (3) | |
H17 | 0.4187 | 0.4276 | 0.7345 | 0.041* | |
C18 | 0.53868 (19) | 0.13535 (12) | 0.64105 (5) | 0.0320 (3) | |
H18 | 0.6190 | 0.1908 | 0.6404 | 0.038* | |
C19 | 0.6112 (3) | 0.03980 (15) | 0.62085 (7) | 0.0487 (5) | |
H19A | 0.7130 | 0.0221 | 0.6406 | 0.073* | |
H19B | 0.6347 | 0.0511 | 0.5876 | 0.073* | |
H19C | 0.5317 | −0.0140 | 0.6216 | 0.073* | |
C20 | 0.37440 (19) | 0.16239 (11) | 0.61034 (5) | 0.0296 (3) | |
O7W | 0.4821 (3) | −0.14483 (15) | 0.51003 (8) | 0.0608 (6) | 0.783 (4) |
O7W' | 0.3770 (12) | −0.1610 (6) | 0.4981 (3) | 0.0608 (6) | 0.217 (4) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.03311 (16) | 0.02658 (15) | 0.02365 (15) | −0.00145 (11) | 0.00159 (11) | −0.00044 (11) |
Co2 | 0.04031 (18) | 0.03617 (18) | 0.03614 (18) | −0.00869 (13) | −0.00758 (14) | 0.00263 (13) |
O1W | 0.0384 (6) | 0.0414 (7) | 0.0358 (6) | −0.0069 (5) | −0.0012 (5) | 0.0097 (5) |
O2W | 0.0592 (8) | 0.0591 (8) | 0.0262 (6) | −0.0273 (6) | 0.0062 (6) | −0.0050 (6) |
O3W | 0.0582 (8) | 0.0517 (8) | 0.0353 (7) | 0.0182 (6) | −0.0028 (6) | −0.0071 (6) |
O4W | 0.1246 (15) | 0.0476 (9) | 0.0525 (9) | −0.0275 (9) | −0.0307 (9) | 0.0134 (7) |
O5W | 0.0432 (7) | 0.0509 (8) | 0.0732 (10) | −0.0074 (6) | −0.0035 (7) | −0.0088 (8) |
O6W | 0.0416 (7) | 0.0471 (7) | 0.0463 (7) | −0.0042 (6) | −0.0028 (6) | −0.0020 (6) |
O8W | 0.0798 (10) | 0.0634 (9) | 0.0378 (7) | −0.0279 (8) | −0.0011 (7) | 0.0110 (6) |
O9W | 0.0469 (7) | 0.0405 (7) | 0.0394 (6) | −0.0009 (5) | 0.0114 (5) | 0.0025 (5) |
O1 | 0.0660 (8) | 0.0324 (6) | 0.0328 (6) | −0.0123 (6) | 0.0125 (6) | 0.0013 (5) |
O2 | 0.0803 (9) | 0.0410 (7) | 0.0251 (6) | −0.0124 (6) | 0.0094 (6) | 0.0010 (5) |
O3 | 0.0427 (6) | 0.0301 (5) | 0.0249 (5) | −0.0046 (5) | 0.0043 (4) | 0.0023 (4) |
O4 | 0.0495 (7) | 0.0540 (8) | 0.0273 (6) | 0.0134 (6) | 0.0029 (5) | −0.0083 (5) |
O5 | 0.0358 (6) | 0.0416 (6) | 0.0301 (5) | 0.0069 (5) | 0.0036 (5) | −0.0046 (5) |
O6 | 0.0717 (9) | 0.0297 (6) | 0.0397 (7) | 0.0046 (6) | 0.0242 (6) | −0.0010 (5) |
O7 | 0.0603 (8) | 0.0402 (6) | 0.0267 (6) | −0.0024 (6) | 0.0106 (5) | −0.0011 (5) |
O8 | 0.0469 (6) | 0.0310 (6) | 0.0256 (5) | 0.0059 (5) | 0.0044 (5) | −0.0014 (4) |
O9 | 0.0496 (7) | 0.0512 (7) | 0.0343 (6) | −0.0068 (6) | 0.0044 (5) | 0.0146 (5) |
O10 | 0.0354 (6) | 0.0384 (6) | 0.0321 (6) | −0.0036 (5) | 0.0052 (5) | 0.0027 (5) |
C1 | 0.0371 (8) | 0.0327 (8) | 0.0271 (7) | −0.0041 (6) | 0.0018 (6) | 0.0024 (6) |
C2 | 0.0356 (8) | 0.0295 (7) | 0.0244 (7) | −0.0028 (6) | 0.0013 (6) | 0.0015 (6) |
C3 | 0.0486 (9) | 0.0329 (8) | 0.0220 (7) | −0.0004 (7) | 0.0056 (6) | −0.0030 (6) |
C4 | 0.0466 (9) | 0.0262 (7) | 0.0265 (7) | −0.0020 (6) | 0.0017 (7) | −0.0022 (6) |
C5 | 0.0309 (7) | 0.0288 (7) | 0.0236 (7) | −0.0013 (6) | 0.0004 (6) | 0.0046 (6) |
C6 | 0.0444 (9) | 0.0310 (8) | 0.0256 (7) | 0.0024 (7) | 0.0082 (6) | −0.0010 (6) |
C7 | 0.0442 (9) | 0.0269 (7) | 0.0295 (8) | −0.0002 (6) | 0.0059 (7) | −0.0003 (6) |
C8 | 0.0345 (8) | 0.0352 (8) | 0.0262 (7) | 0.0020 (6) | 0.0072 (6) | 0.0027 (6) |
C9 | 0.0554 (11) | 0.0512 (11) | 0.0419 (10) | −0.0143 (9) | 0.0171 (9) | 0.0054 (8) |
C10 | 0.0386 (8) | 0.0283 (7) | 0.0236 (7) | 0.0051 (6) | 0.0055 (6) | 0.0025 (6) |
C11 | 0.0366 (8) | 0.0330 (8) | 0.0283 (7) | −0.0005 (6) | 0.0024 (6) | −0.0005 (6) |
C12 | 0.0344 (8) | 0.0315 (8) | 0.0263 (7) | 0.0011 (6) | 0.0025 (6) | −0.0005 (6) |
C13 | 0.0518 (10) | 0.0337 (8) | 0.0263 (7) | 0.0024 (7) | 0.0084 (7) | 0.0046 (6) |
C14 | 0.0507 (10) | 0.0284 (8) | 0.0297 (8) | 0.0043 (7) | 0.0059 (7) | 0.0038 (6) |
C15 | 0.0329 (7) | 0.0310 (8) | 0.0255 (7) | 0.0024 (6) | 0.0003 (6) | −0.0022 (6) |
C16 | 0.0468 (9) | 0.0324 (8) | 0.0262 (7) | −0.0018 (7) | 0.0089 (7) | 0.0016 (6) |
C17 | 0.0453 (9) | 0.0270 (7) | 0.0305 (8) | −0.0020 (7) | 0.0065 (7) | 0.0014 (6) |
C18 | 0.0357 (8) | 0.0342 (8) | 0.0268 (7) | −0.0008 (6) | 0.0060 (6) | −0.0014 (6) |
C19 | 0.0558 (11) | 0.0512 (11) | 0.0409 (10) | 0.0180 (9) | 0.0140 (8) | −0.0042 (8) |
C20 | 0.0392 (8) | 0.0252 (7) | 0.0250 (7) | −0.0011 (6) | 0.0063 (6) | −0.0028 (6) |
O7W | 0.0702 (16) | 0.0526 (11) | 0.0626 (12) | 0.0025 (11) | 0.0214 (12) | 0.0016 (9) |
O7W' | 0.0702 (16) | 0.0526 (11) | 0.0626 (12) | 0.0025 (11) | 0.0214 (12) | 0.0016 (9) |
Geometric parameters (Å, º) top
Co1—O2W | 2.0825 (13) | O8—C15 | 1.3674 (18) |
Co1—O2Wi | 2.0825 (13) | O8—C18 | 1.4302 (18) |
Co1—O3W | 2.0888 (13) | O9—C20 | 1.2607 (18) |
Co1—O3Wi | 2.0888 (13) | O10—C20 | 1.2508 (19) |
Co1—O1Wi | 2.0897 (12) | C1—C2 | 1.481 (2) |
Co1—O1W | 2.0897 (12) | C2—C7 | 1.385 (2) |
Co2—O4Wii | 2.0661 (15) | C2—C3 | 1.398 (2) |
Co2—O4W | 2.0661 (15) | C3—C4 | 1.373 (2) |
Co2—O5Wii | 2.0710 (14) | C3—H3 | 0.9300 |
Co2—O5W | 2.0710 (14) | C4—C5 | 1.394 (2) |
Co2—O6W | 2.1042 (14) | C4—H4 | 0.9300 |
Co2—O6Wii | 2.1042 (14) | C5—C6 | 1.391 (2) |
O1W—H1W1 | 0.844 (9) | C6—C7 | 1.386 (2) |
O1W—H1W2 | 0.834 (9) | C6—H6 | 0.9300 |
O2W—H2W1 | 0.809 (9) | C7—H7 | 0.9300 |
O2W—H2W2 | 0.817 (9) | C8—C9 | 1.523 (2) |
O3W—H3W1 | 0.823 (9) | C8—C10 | 1.529 (2) |
O3W—H3W2 | 0.826 (9) | C8—H8 | 0.9800 |
O4W—H4W1 | 0.826 (10) | C9—H9A | 0.9600 |
O4W—H4W2 | 0.820 (10) | C9—H9B | 0.9600 |
O5W—H5W1 | 0.835 (9) | C9—H9C | 0.9600 |
O5W—H5W2 | 0.821 (19) | C11—C12 | 1.476 (2) |
O6W—H6W1 | 0.835 (9) | C12—C17 | 1.387 (2) |
O6W—H6W2 | 0.821 (9) | C12—C13 | 1.394 (2) |
O8W—H8W1 | 0.824 (19) | C13—C14 | 1.371 (2) |
O8W—H8W2 | 0.83 (2) | C13—H13 | 0.9300 |
O9W—H9W1 | 0.848 (9) | C14—C15 | 1.394 (2) |
O9W—H9W2 | 0.841 (9) | C14—H14 | 0.9300 |
O1—C1 | 1.306 (2) | C15—C16 | 1.389 (2) |
O1—H100 | 0.822 (10) | C16—C17 | 1.388 (2) |
O2—C1 | 1.2239 (19) | C16—H16 | 0.9300 |
O3—C5 | 1.3685 (17) | C17—H17 | 0.9300 |
O3—C8 | 1.4310 (18) | C18—C19 | 1.524 (2) |
O4—C10 | 1.2562 (18) | C18—C20 | 1.529 (2) |
O5—C10 | 1.2565 (18) | C18—H18 | 0.9800 |
O6—C11 | 1.313 (2) | C19—H19A | 0.9600 |
O6—H200 | 0.807 (10) | C19—H19B | 0.9600 |
O7—C11 | 1.2280 (19) | C19—H19C | 0.9600 |
| | | |
O2W—Co1—O2Wi | 180.00 (7) | C3—C4—C5 | 119.66 (14) |
O2W—Co1—O3W | 93.97 (6) | C3—C4—H4 | 120.2 |
O2Wi—Co1—O3W | 86.03 (6) | C5—C4—H4 | 120.2 |
O2W—Co1—O3Wi | 86.03 (6) | O3—C5—C6 | 124.78 (13) |
O2Wi—Co1—O3Wi | 93.97 (6) | O3—C5—C4 | 114.85 (13) |
O3W—Co1—O3Wi | 180.00 (7) | C6—C5—C4 | 120.37 (13) |
O2W—Co1—O1Wi | 93.01 (5) | C7—C6—C5 | 119.21 (14) |
O2Wi—Co1—O1Wi | 86.99 (5) | C7—C6—H6 | 120.4 |
O3W—Co1—O1Wi | 90.21 (6) | C5—C6—H6 | 120.4 |
O3Wi—Co1—O1Wi | 89.79 (6) | C2—C7—C6 | 120.99 (14) |
O2W—Co1—O1W | 86.99 (5) | C2—C7—H7 | 119.5 |
O2Wi—Co1—O1W | 93.01 (5) | C6—C7—H7 | 119.5 |
O3W—Co1—O1W | 89.79 (6) | O3—C8—C9 | 105.35 (13) |
O3Wi—Co1—O1W | 90.21 (6) | O3—C8—C10 | 111.66 (12) |
O1Wi—Co1—O1W | 180.0 | C9—C8—C10 | 108.84 (14) |
O4Wii—Co2—O4W | 180.0 | O3—C8—H8 | 110.3 |
O4Wii—Co2—O5Wii | 88.63 (8) | C9—C8—H8 | 110.3 |
O4W—Co2—O5Wii | 91.37 (8) | C10—C8—H8 | 110.3 |
O4Wii—Co2—O5W | 91.37 (8) | C8—C9—H9A | 109.5 |
O4W—Co2—O5W | 88.63 (8) | C8—C9—H9B | 109.5 |
O5Wii—Co2—O5W | 180.00 (10) | H9A—C9—H9B | 109.5 |
O4Wii—Co2—O6W | 88.21 (7) | C8—C9—H9C | 109.5 |
O4W—Co2—O6W | 91.79 (7) | H9A—C9—H9C | 109.5 |
O5Wii—Co2—O6W | 89.92 (6) | H9B—C9—H9C | 109.5 |
O5W—Co2—O6W | 90.08 (6) | O4—C10—O5 | 124.87 (15) |
O4Wii—Co2—O6Wii | 91.79 (7) | O4—C10—C8 | 117.27 (13) |
O4W—Co2—O6Wii | 88.21 (7) | O5—C10—C8 | 117.82 (13) |
O5Wii—Co2—O6Wii | 90.08 (6) | O7—C11—O6 | 122.07 (15) |
O5W—Co2—O6Wii | 89.92 (6) | O7—C11—C12 | 123.63 (15) |
O6W—Co2—O6Wii | 180.0 | O6—C11—C12 | 114.29 (13) |
Co1—O1W—H1W1 | 109.6 (15) | C17—C12—C13 | 119.01 (14) |
Co1—O1W—H1W2 | 119.3 (15) | C17—C12—C11 | 121.60 (14) |
H1W1—O1W—H1W2 | 109.4 (14) | C13—C12—C11 | 119.39 (14) |
Co1—O2W—H2W1 | 118.0 (15) | C14—C13—C12 | 120.82 (15) |
Co1—O2W—H2W2 | 124.4 (15) | C14—C13—H13 | 119.6 |
H2W1—O2W—H2W2 | 117.4 (16) | C12—C13—H13 | 119.6 |
Co1—O3W—H3W1 | 110.3 (16) | C13—C14—C15 | 119.76 (15) |
Co1—O3W—H3W2 | 120.1 (16) | C13—C14—H14 | 120.1 |
H3W1—O3W—H3W2 | 114.0 (15) | C15—C14—H14 | 120.1 |
Co2—O4W—H4W1 | 120 (2) | O8—C15—C16 | 124.68 (14) |
Co2—O4W—H4W2 | 125 (2) | O8—C15—C14 | 114.97 (13) |
H4W1—O4W—H4W2 | 114.3 (17) | C16—C15—C14 | 120.33 (14) |
Co2—O5W—H5W1 | 115.8 (17) | C17—C16—C15 | 119.17 (14) |
Co2—O5W—H5W2 | 122.1 (17) | C17—C16—H16 | 120.4 |
H5W1—O5W—H5W2 | 114.5 (16) | C15—C16—H16 | 120.4 |
Co2—O6W—H6W1 | 115.2 (15) | C12—C17—C16 | 120.90 (15) |
Co2—O6W—H6W2 | 121.3 (16) | C12—C17—H17 | 119.5 |
H6W1—O6W—H6W2 | 113.6 (15) | C16—C17—H17 | 119.5 |
H8W1—O8W—H8W2 | 112.7 (16) | O8—C18—C19 | 105.54 (13) |
H9W1—O9W—H9W2 | 107.7 (13) | O8—C18—C20 | 111.37 (12) |
C1—O1—H100 | 110.3 (17) | C19—C18—C20 | 109.63 (13) |
C5—O3—C8 | 119.30 (12) | O8—C18—H18 | 110.1 |
C11—O6—H200 | 110.5 (19) | C19—C18—H18 | 110.1 |
C15—O8—C18 | 119.00 (12) | C20—C18—H18 | 110.1 |
O2—C1—O1 | 123.00 (14) | C18—C19—H19A | 109.5 |
O2—C1—C2 | 122.22 (14) | C18—C19—H19B | 109.5 |
O1—C1—C2 | 114.78 (13) | H19A—C19—H19B | 109.5 |
C7—C2—C3 | 119.01 (14) | C18—C19—H19C | 109.5 |
C7—C2—C1 | 121.98 (14) | H19A—C19—H19C | 109.5 |
C3—C2—C1 | 119.00 (14) | H19B—C19—H19C | 109.5 |
C4—C3—C2 | 120.74 (14) | O10—C20—O9 | 124.40 (15) |
C4—C3—H3 | 119.6 | O10—C20—C18 | 118.80 (13) |
C2—C3—H3 | 119.6 | O9—C20—C18 | 116.78 (13) |
| | | |
O2—C1—C2—C7 | 168.80 (16) | O7—C11—C12—C17 | −179.34 (16) |
O1—C1—C2—C7 | −10.8 (2) | O6—C11—C12—C17 | 0.5 (2) |
O2—C1—C2—C3 | −10.0 (2) | O7—C11—C12—C13 | 1.2 (2) |
O1—C1—C2—C3 | 170.33 (15) | O6—C11—C12—C13 | −178.97 (16) |
C7—C2—C3—C4 | −1.0 (2) | C17—C12—C13—C14 | 0.2 (3) |
C1—C2—C3—C4 | 177.88 (15) | C11—C12—C13—C14 | 179.71 (15) |
C2—C3—C4—C5 | −0.1 (2) | C12—C13—C14—C15 | 0.1 (3) |
C8—O3—C5—C6 | 11.9 (2) | C18—O8—C15—C16 | −9.1 (2) |
C8—O3—C5—C4 | −168.78 (13) | C18—O8—C15—C14 | 172.03 (13) |
C3—C4—C5—O3 | −178.21 (14) | C13—C14—C15—O8 | 178.66 (15) |
C3—C4—C5—C6 | 1.2 (2) | C13—C14—C15—C16 | −0.3 (2) |
O3—C5—C6—C7 | 178.17 (14) | O8—C15—C16—C17 | −178.73 (14) |
C4—C5—C6—C7 | −1.1 (2) | C14—C15—C16—C17 | 0.1 (2) |
C3—C2—C7—C6 | 1.0 (2) | C13—C12—C17—C16 | −0.4 (2) |
C1—C2—C7—C6 | −177.82 (15) | C11—C12—C17—C16 | −179.88 (15) |
C5—C6—C7—C2 | 0.0 (2) | C15—C16—C17—C12 | 0.2 (2) |
C5—O3—C8—C9 | −174.08 (14) | C15—O8—C18—C19 | 171.94 (14) |
C5—O3—C8—C10 | 67.93 (17) | C15—O8—C18—C20 | −69.16 (17) |
O3—C8—C10—O4 | −161.32 (13) | O8—C18—C20—O10 | −22.72 (19) |
C9—C8—C10—O4 | 82.80 (18) | C19—C18—C20—O10 | 93.70 (17) |
O3—C8—C10—O5 | 20.78 (19) | O8—C18—C20—O9 | 158.94 (13) |
C9—C8—C10—O5 | −95.10 (17) | C19—C18—C20—O9 | −84.63 (18) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O5iii | 0.84 (1) | 1.80 (1) | 2.6404 (18) | 172 (2) |
O1W—H1W2···O9 | 0.83 (1) | 2.06 (1) | 2.8566 (18) | 159 (2) |
O2W—H2W1···O9W | 0.81 (1) | 1.94 (1) | 2.7277 (18) | 166 (2) |
O2W—H2W2···O2iv | 0.82 (1) | 1.95 (1) | 2.7405 (17) | 164 (2) |
O3W—H3W1···O4v | 0.82 (1) | 1.97 (1) | 2.7921 (18) | 174 (2) |
O3W—H3W2···O8Wiv | 0.83 (1) | 1.97 (1) | 2.790 (2) | 172 (2) |
O4W—H4W1···O7vi | 0.83 (1) | 1.96 (1) | 2.782 (2) | 176 (3) |
O4W—H4W2···O9Wvii | 0.82 (1) | 2.00 (1) | 2.778 (2) | 157 (3) |
O6W—H6W1···O10 | 0.84 (1) | 1.84 (1) | 2.6740 (19) | 175 (2) |
O6W—H6W2···O4 | 0.82 (1) | 2.38 (2) | 3.1094 (19) | 149 (2) |
O8W—H8W1···O2 | 0.82 (2) | 2.00 (2) | 2.821 (2) | 171 (2) |
O8W—H8W2···O7 | 0.83 (2) | 1.96 (1) | 2.7860 (19) | 170 (3) |
O9W—H9W1···O9i | 0.85 (1) | 1.91 (1) | 2.7497 (19) | 169 (2) |
O9W—H9W2···O4i | 0.84 (1) | 1.92 (1) | 2.7531 (18) | 168 (2) |
O1—H100···O5viii | 0.82 (1) | 1.83 (1) | 2.6452 (16) | 172 (3) |
O6—H200···O10iv | 0.81 (1) | 1.85 (1) | 2.6485 (16) | 170 (3) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (iii) x+1, y, z; (iv) −x+1/2, y+1/2, −z+3/2; (v) −x, −y+1, −z+1; (vi) −x+1/2, y−1/2, −z+3/2; (vii) x−1, y−1, z; (viii) −x−1/2, y−1/2, −z+3/2. |