Caesium propanoate monohydrate is composed of two symmetry-independent Cs
+ cations, which are situated on special position 4
e, one symmetry-independent propanoate molecule in a general position and a pair of water molecules also situated on special position 4
e. Two pairs of these symmetry-independent cations, four propanoate molecules and two pairs of symmetry-independent water molecules form a repeat unit, which gives rise to columns running along the
c-axis direction. These columns are held together by intermolecular O
w—H

O
p (w = water, p = propanoate) hydrogen bonds of moderate strength, and other pairs of moderate intramolecular hydrogen bonds reinforce the cohesion within the columnar unit.
Supporting information
CCDC reference: 2016565
Key indicators
- Single-crystal X-ray study
- T = 230 K
- Mean
(C-C) = 0.004 Å
- R factor = 0.014
- wR factor = 0.037
- Data-to-parameter ratio = 25.9
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O1 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C1 Check
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1O4 ..O2 . 2.65 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1O4 ..O2 . 2.65 Ang.
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density. 0 Info
Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info
PLAT005_ALERT_5_G No Embedded Refinement Details Found in the CIF Please Do !
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 7 Note
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.19 Ratio
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 4 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note
PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 1 Check
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
8 ALERT level G = General information/check it is not something unexpected
1 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
3 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check
Data collection: Instrument Service (Bruker, 2017); cell refinement: SAINT (Bruker, 2017); data reduction: SAINT (Bruker, 2017); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: JANA2006 (Petříček et al., 2014); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: JANA2006 (Petříček et al., 2014).
Caesium propanoate monohydrate
top
Crystal data top
Cs+·C3H5O2−·H2O | There have been used diffractions with I/σ(I)>20
for the unit cell determination. |
Mr = 224 | Dx = 2.230 Mg m−3 |
Tetragonal, P421m | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P -4 2ab | Cell parameters from 9815 reflections |
a = 17.7764 (3) Å | θ = 2.3–30.0° |
c = 4.2223 (1) Å | µ = 5.47 mm−1 |
V = 1334.25 (4) Å3 | T = 230 K |
Z = 8 | Needle, colourless |
F(000) = 832 | 0.46 × 0.04 × 0.03 mm |
Data collection top
Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer | 2019 independent reflections |
Radiation source: IµS micro-focus sealed tube | 1872 reflections with I > 3σ(I) |
Quazar Mo multilayer optic monochromator | Rint = 0.021 |
φ and ω scans | θmax = 30.0°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2017) | h = −24→24 |
Tmin = 0.190, Tmax = 0.866 | k = −19→24 |
12844 measured reflections | l = −5→4 |
Refinement top
Refinement on F2 | H atoms treated by a mixture of independent and constrained refinement |
R[F > 3σ(F)] = 0.014 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
wR(F) = 0.037 | (Δ/σ)max = 0.042 |
S = 1.10 | Δρmax = 0.24 e Å−3 |
2019 reflections | Δρmin = −0.33 e Å−3 |
78 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
4 restraints | Extinction coefficient: 330 (110) |
22 constraints | Absolute structure: Flack (1983), 831 Friedel pairs |
Primary atom site location: charge flipping | Absolute structure parameter: 0.03 (3) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cs1 | 0.695062 (6) | 0.195062 (6) | 0.48412 (6) | 0.03299 (4) | |
Cs2 | 0.420270 (6) | 0.079730 (6) | 0.51015 (5) | 0.03461 (4) | |
O1 | 0.56778 (8) | 0.21997 (9) | 0.9877 (8) | 0.0493 (5) | |
O2 | 0.44454 (7) | 0.20549 (7) | 1.0090 (6) | 0.0395 (4) | |
O3 | 0.78820 (8) | 0.28820 (8) | 0.9682 (10) | 0.0442 (7) | |
O4 | 0.56624 (9) | 0.06624 (9) | 0.0554 (10) | 0.0534 (9) | |
C1 | 0.50192 (12) | 0.24285 (12) | 0.9444 (5) | 0.0310 (6) | |
C2 | 0.49413 (16) | 0.32018 (16) | 0.7976 (7) | 0.0549 (9) | |
C3 | 0.41676 (19) | 0.34209 (18) | 0.6915 (8) | 0.0631 (11) | |
H1c2 | 0.513302 | 0.35775 | 0.943391 | 0.0658* | |
H2c2 | 0.528887 | 0.324875 | 0.621629 | 0.0658* | |
H1c3 | 0.383944 | 0.344695 | 0.871774 | 0.0947* | |
H2c3 | 0.418684 | 0.390343 | 0.589772 | 0.0947* | |
H3c3 | 0.398058 | 0.305262 | 0.545034 | 0.0947* | |
H1o3 | 0.7817 (4) | 0.3335 (4) | 0.994 (9) | 0.0662* | |
H1o4 | 0.5599 (3) | 0.1117 (3) | 0.035 (8) | 0.0801* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cs1 | 0.03383 (7) | 0.03383 (7) | 0.03130 (9) | −0.00310 (6) | −0.00090 (7) | −0.00090 (7) |
Cs2 | 0.03802 (7) | 0.03802 (7) | 0.02778 (8) | −0.00027 (6) | 0.00236 (8) | −0.00236 (8) |
O1 | 0.0321 (7) | 0.0484 (8) | 0.0675 (11) | 0.0054 (6) | 0.0002 (13) | 0.0072 (13) |
O2 | 0.0324 (6) | 0.0340 (7) | 0.0520 (9) | −0.0018 (5) | 0.0050 (10) | 0.0042 (11) |
O3 | 0.0348 (6) | 0.0348 (6) | 0.0629 (18) | −0.0038 (8) | −0.0063 (12) | −0.0063 (12) |
O4 | 0.0372 (7) | 0.0372 (7) | 0.086 (2) | −0.0007 (9) | 0.0092 (11) | 0.0092 (11) |
C1 | 0.0314 (9) | 0.0300 (9) | 0.0316 (12) | 0.0010 (8) | 0.0005 (9) | 0.0018 (9) |
C2 | 0.0470 (15) | 0.0427 (15) | 0.0749 (18) | −0.0065 (12) | −0.0065 (14) | 0.0230 (14) |
C3 | 0.070 (2) | 0.0518 (18) | 0.067 (2) | 0.0210 (16) | −0.0106 (17) | 0.0148 (15) |
Geometric parameters (Å, º) top
O1—C1 | 1.253 (3) | Cs1—O3 | 3.108 (3) |
O2—C1 | 1.247 (3) | Cs2—O2 | 3.102 (2) |
C1—C2 | 1.514 (4) | Cs2—O2iv | 3.108 (2) |
C2—C3 | 1.498 (4) | Cs2—O2v | 3.102 (2) |
C2—H1c2 | 0.97 | Cs2—O3vi | 3.886 (3) |
C2—H2c2 | 0.97 | Cs2—O3vii | 3.984 (3) |
C3—H1c3 | 0.96 | Cs2—O4 | 3.237 (3) |
C3—H2c3 | 0.96 | Cs2—O4viii | 3.477 (3) |
C3—H3c3 | 0.96 | Cs2—O4ix | 3.237 (3) |
Cs1—O1i | 3.116 (2) | Cs2—O4x | 3.477 (3) |
Cs1—O1 | 3.136 (2) | O3—H1o3 | 0.820 (9) |
Cs1—O1ii | 3.116 (2) | O3—H1o3iii | 0.820 (9) |
Cs1—O1iii | 3.136 (2) | O4—H1o4 | 0.820 (7) |
Cs1—O3i | 3.198 (3) | O4—H1o4iii | 0.820 (7) |
| | | |
O1i—Cs1—O1 | 84.96 (7) | O2v—Cs2—O4x | 59.75 (5) |
O1i—Cs1—O1ii | 75.75 (6) | O3vi—Cs2—O3vii | 64.87 (8) |
O1i—Cs1—O1iii | 131.38 (5) | O3vi—Cs2—O4 | 102.75 (7) |
O1i—Cs1—O3i | 81.03 (6) | O3vi—Cs2—O4viii | 146.78 (4) |
O1i—Cs1—O3 | 138.89 (5) | O3vi—Cs2—O4ix | 102.75 (7) |
O1i—Cs1—O4 | 46.47 (5) | O3vi—Cs2—O4x | 146.78 (4) |
O1—Cs1—O1ii | 131.38 (5) | O3vii—Cs2—O4 | 147.56 (4) |
O1—Cs1—O1iii | 75.17 (6) | O3vii—Cs2—O4viii | 96.57 (7) |
O1—Cs1—O3i | 139.66 (4) | O3vii—Cs2—O4ix | 147.56 (4) |
O1—Cs1—O3 | 82.14 (7) | O3vii—Cs2—O4x | 96.57 (7) |
O1—Cs1—O4 | 88.43 (6) | O4—Cs2—O4viii | 77.84 (8) |
O1ii—Cs1—O1iii | 84.96 (7) | O4—Cs2—O4ix | 61.92 (5) |
O1ii—Cs1—O3i | 81.03 (6) | O4—Cs2—O4x | 106.39 (6) |
O1ii—Cs1—O3 | 138.89 (5) | O4viii—Cs2—O4ix | 106.39 (6) |
O1ii—Cs1—O4 | 46.47 (5) | O4viii—Cs2—O4x | 57.23 (5) |
O1iii—Cs1—O3i | 139.66 (4) | O4ix—Cs2—O4x | 77.84 (8) |
O1iii—Cs1—O3 | 82.14 (7) | Cs1—O1—Cs1viii | 84.96 (4) |
O1iii—Cs1—O4 | 88.43 (6) | Cs2—O2—Cs2viii | 85.68 (3) |
O3i—Cs1—O3 | 84.05 (8) | Cs1—O3—Cs1viii | 84.05 (4) |
O3i—Cs1—O4 | 107.86 (8) | Cs1—O3—Cs2xi | 107.57 (11) |
O3—Cs1—O4 | 168.08 (8) | Cs1—O3—Cs2xii | 172.44 (11) |
O2i—Cs2—O2 | 85.68 (6) | Cs1viii—O3—Cs2xi | 168.38 (11) |
O2i—Cs2—O2iv | 74.70 (5) | Cs1viii—O3—Cs2xii | 103.51 (11) |
O2i—Cs2—O2v | 131.48 (4) | H1o3—O3—H1o3iii | 105.0 (10) |
O2i—Cs2—O3vi | 45.21 (4) | Cs1—O4—Cs2i | 137.82 (6) |
O2i—Cs2—O3vii | 91.97 (5) | Cs1—O4—Cs2 | 99.19 (9) |
O2i—Cs2—O4 | 62.50 (5) | Cs1—O4—Cs2xiii | 137.82 (6) |
O2i—Cs2—O4viii | 113.38 (5) | Cs1—O4—Cs2ix | 99.19 (9) |
O2i—Cs2—O4ix | 99.35 (7) | Cs2i—O4—Cs2 | 77.84 (4) |
O2i—Cs2—O4x | 167.93 (4) | Cs2i—O4—Cs2xiii | 70.40 (6) |
O2—Cs2—O2iv | 131.48 (4) | Cs2i—O4—Cs2ix | 120.22 (5) |
O2—Cs2—O2v | 74.89 (5) | Cs2—O4—Cs2xiii | 120.22 (5) |
O2—Cs2—O3vi | 90.09 (6) | Cs2—O4—Cs2ix | 76.52 (7) |
O2—Cs2—O3vii | 44.10 (4) | Cs2xiii—O4—Cs2ix | 77.84 (4) |
O2—Cs2—O4 | 110.17 (5) | H1o4—O4—H1o4iii | 105.0 (7) |
O2—Cs2—O4viii | 59.75 (5) | O1—C1—O2 | 124.0 (2) |
O2—Cs2—O4ix | 166.01 (5) | O1—C1—C2 | 116.1 (2) |
O2—Cs2—O4x | 94.51 (7) | O2—C1—C2 | 119.9 (2) |
O2iv—Cs2—O2v | 85.68 (6) | C1—C2—C3 | 116.3 (2) |
O2iv—Cs2—O3vi | 45.21 (4) | C1—C2—H1c2 | 109.47 |
O2iv—Cs2—O3vii | 91.97 (5) | C1—C2—H2c2 | 109.47 |
O2iv—Cs2—O4 | 99.35 (7) | C3—C2—H1c2 | 109.47 |
O2iv—Cs2—O4viii | 167.93 (4) | C3—C2—H2c2 | 109.47 |
O2iv—Cs2—O4ix | 62.50 (5) | H1c2—C2—H2c2 | 101.72 |
O2iv—Cs2—O4x | 113.38 (5) | C2—C3—H1c3 | 109.47 |
O2v—Cs2—O3vi | 90.09 (6) | C2—C3—H2c3 | 109.47 |
O2v—Cs2—O3vii | 44.10 (4) | C2—C3—H3c3 | 109.47 |
O2v—Cs2—O4 | 166.01 (5) | H1c3—C3—H2c3 | 109.47 |
O2v—Cs2—O4viii | 94.51 (7) | H1c3—C3—H3c3 | 109.47 |
O2v—Cs2—O4ix | 110.17 (5) | H2c3—C3—H3c3 | 109.47 |
Symmetry codes: (i) x, y, z−1; (ii) y+1/2, x−1/2, z−1; (iii) y+1/2, x−1/2, z; (iv) −y+1/2, −x+1/2, z−1; (v) −y+1/2, −x+1/2, z; (vi) y, −x+1, −z+1; (vii) y, −x+1, −z+2; (viii) x, y, z+1; (ix) −x+1, −y, z; (x) −x+1, −y, z+1; (xi) −y+1, x, −z+1; (xii) −y+1, x, −z+2; (xiii) −x+1, −y, z−1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H1o3···O2xii | 0.820 (9) | 1.988 (7) | 2.783 (2) | 163.3 (19) |
O4—H1o4···O1i | 0.820 (7) | 1.941 (6) | 2.748 (2) | 168.0 (5) |
O4—H1o4···O2i | 0.820 (7) | 2.646 (5) | 3.293 (2) | 137.0 (5) |
O3—H1o3iii···O2xiv | 0.820 (9) | 1.988 (7) | 2.783 (2) | 163.3 (19) |
O4—H1o4iii···O1ii | 0.820 (7) | 1.941 (6) | 2.748 (2) | 168.0 (5) |
O4—H1o4iii···O2ii | 0.820 (7) | 2.646 (5) | 3.293 (2) | 137.0 (5) |
Symmetry codes: (i) x, y, z−1; (ii) y+1/2, x−1/2, z−1; (iii) y+1/2, x−1/2, z; (xii) −y+1, x, −z+2; (xiv) x+1/2, −y+1/2, −z+2. |