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Caesium propano­ate monohydrate is composed of two symmetry-independent Cs+ cations, which are situated on special position 4e, one symmetry-independent propano­ate mol­ecule in a general position and a pair of water mol­ecules also situated on special position 4e. 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 Ow—H...Op (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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020009639/dj2008sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989020009639/dj2008Isup2.hkl
Contains datablock I

smi

Smiles format file https://doi.org/10.1107/S2056989020009639/dj2008Isup3.smi
Supplementary material

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2056989020009639/dj2008Isup4.cml
Supplementary material

docx

Microsoft Word (DOCX) file https://doi.org/10.1107/S2056989020009639/dj2008sup5.docx
View of the voids in the structure.

CCDC reference: 2016565

Key indicators

  • Single-crystal X-ray study
  • T = 230 K
  • Mean [sigma](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

Computing details top

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·H2OThere have been used diffractions with I/σ(I)>20 for the unit cell determination.
Mr = 224Dx = 2.230 Mg m3
Tetragonal, P421mMo Kα radiation, λ = 0.71073 Å
Hall symbol: P -4 2abCell parameters from 9815 reflections
a = 17.7764 (3) Åθ = 2.3–30.0°
c = 4.2223 (1) ŵ = 5.47 mm1
V = 1334.25 (4) Å3T = 230 K
Z = 8Needle, colourless
F(000) = 8320.46 × 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 tube1872 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromatorRint = 0.021
φ and ω scansθmax = 30.0°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2017)
h = 2424
Tmin = 0.190, Tmax = 0.866k = 1924
12844 measured reflectionsl = 54
Refinement top
Refinement on F2H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.014Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
wR(F) = 0.037(Δ/σ)max = 0.042
S = 1.10Δρmax = 0.24 e Å3
2019 reflectionsΔρmin = 0.33 e Å3
78 parametersExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
4 restraintsExtinction coefficient: 330 (110)
22 constraintsAbsolute structure: Flack (1983), 831 Friedel pairs
Primary atom site location: charge flippingAbsolute structure parameter: 0.03 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs10.695062 (6)0.195062 (6)0.48412 (6)0.03299 (4)
Cs20.420270 (6)0.079730 (6)0.51015 (5)0.03461 (4)
O10.56778 (8)0.21997 (9)0.9877 (8)0.0493 (5)
O20.44454 (7)0.20549 (7)1.0090 (6)0.0395 (4)
O30.78820 (8)0.28820 (8)0.9682 (10)0.0442 (7)
O40.56624 (9)0.06624 (9)0.0554 (10)0.0534 (9)
C10.50192 (12)0.24285 (12)0.9444 (5)0.0310 (6)
C20.49413 (16)0.32018 (16)0.7976 (7)0.0549 (9)
C30.41676 (19)0.34209 (18)0.6915 (8)0.0631 (11)
H1c20.5133020.357750.9433910.0658*
H2c20.5288870.3248750.6216290.0658*
H1c30.3839440.3446950.8717740.0947*
H2c30.4186840.3903430.5897720.0947*
H3c30.3980580.3052620.5450340.0947*
H1o30.7817 (4)0.3335 (4)0.994 (9)0.0662*
H1o40.5599 (3)0.1117 (3)0.035 (8)0.0801*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.03383 (7)0.03383 (7)0.03130 (9)0.00310 (6)0.00090 (7)0.00090 (7)
Cs20.03802 (7)0.03802 (7)0.02778 (8)0.00027 (6)0.00236 (8)0.00236 (8)
O10.0321 (7)0.0484 (8)0.0675 (11)0.0054 (6)0.0002 (13)0.0072 (13)
O20.0324 (6)0.0340 (7)0.0520 (9)0.0018 (5)0.0050 (10)0.0042 (11)
O30.0348 (6)0.0348 (6)0.0629 (18)0.0038 (8)0.0063 (12)0.0063 (12)
O40.0372 (7)0.0372 (7)0.086 (2)0.0007 (9)0.0092 (11)0.0092 (11)
C10.0314 (9)0.0300 (9)0.0316 (12)0.0010 (8)0.0005 (9)0.0018 (9)
C20.0470 (15)0.0427 (15)0.0749 (18)0.0065 (12)0.0065 (14)0.0230 (14)
C30.070 (2)0.0518 (18)0.067 (2)0.0210 (16)0.0106 (17)0.0148 (15)
Geometric parameters (Å, º) top
O1—C11.253 (3)Cs1—O33.108 (3)
O2—C11.247 (3)Cs2—O23.102 (2)
C1—C21.514 (4)Cs2—O2iv3.108 (2)
C2—C31.498 (4)Cs2—O2v3.102 (2)
C2—H1c20.97Cs2—O3vi3.886 (3)
C2—H2c20.97Cs2—O3vii3.984 (3)
C3—H1c30.96Cs2—O43.237 (3)
C3—H2c30.96Cs2—O4viii3.477 (3)
C3—H3c30.96Cs2—O4ix3.237 (3)
Cs1—O1i3.116 (2)Cs2—O4x3.477 (3)
Cs1—O13.136 (2)O3—H1o30.820 (9)
Cs1—O1ii3.116 (2)O3—H1o3iii0.820 (9)
Cs1—O1iii3.136 (2)O4—H1o40.820 (7)
Cs1—O3i3.198 (3)O4—H1o4iii0.820 (7)
O1i—Cs1—O184.96 (7)O2v—Cs2—O4x59.75 (5)
O1i—Cs1—O1ii75.75 (6)O3vi—Cs2—O3vii64.87 (8)
O1i—Cs1—O1iii131.38 (5)O3vi—Cs2—O4102.75 (7)
O1i—Cs1—O3i81.03 (6)O3vi—Cs2—O4viii146.78 (4)
O1i—Cs1—O3138.89 (5)O3vi—Cs2—O4ix102.75 (7)
O1i—Cs1—O446.47 (5)O3vi—Cs2—O4x146.78 (4)
O1—Cs1—O1ii131.38 (5)O3vii—Cs2—O4147.56 (4)
O1—Cs1—O1iii75.17 (6)O3vii—Cs2—O4viii96.57 (7)
O1—Cs1—O3i139.66 (4)O3vii—Cs2—O4ix147.56 (4)
O1—Cs1—O382.14 (7)O3vii—Cs2—O4x96.57 (7)
O1—Cs1—O488.43 (6)O4—Cs2—O4viii77.84 (8)
O1ii—Cs1—O1iii84.96 (7)O4—Cs2—O4ix61.92 (5)
O1ii—Cs1—O3i81.03 (6)O4—Cs2—O4x106.39 (6)
O1ii—Cs1—O3138.89 (5)O4viii—Cs2—O4ix106.39 (6)
O1ii—Cs1—O446.47 (5)O4viii—Cs2—O4x57.23 (5)
O1iii—Cs1—O3i139.66 (4)O4ix—Cs2—O4x77.84 (8)
O1iii—Cs1—O382.14 (7)Cs1—O1—Cs1viii84.96 (4)
O1iii—Cs1—O488.43 (6)Cs2—O2—Cs2viii85.68 (3)
O3i—Cs1—O384.05 (8)Cs1—O3—Cs1viii84.05 (4)
O3i—Cs1—O4107.86 (8)Cs1—O3—Cs2xi107.57 (11)
O3—Cs1—O4168.08 (8)Cs1—O3—Cs2xii172.44 (11)
O2i—Cs2—O285.68 (6)Cs1viii—O3—Cs2xi168.38 (11)
O2i—Cs2—O2iv74.70 (5)Cs1viii—O3—Cs2xii103.51 (11)
O2i—Cs2—O2v131.48 (4)H1o3—O3—H1o3iii105.0 (10)
O2i—Cs2—O3vi45.21 (4)Cs1—O4—Cs2i137.82 (6)
O2i—Cs2—O3vii91.97 (5)Cs1—O4—Cs299.19 (9)
O2i—Cs2—O462.50 (5)Cs1—O4—Cs2xiii137.82 (6)
O2i—Cs2—O4viii113.38 (5)Cs1—O4—Cs2ix99.19 (9)
O2i—Cs2—O4ix99.35 (7)Cs2i—O4—Cs277.84 (4)
O2i—Cs2—O4x167.93 (4)Cs2i—O4—Cs2xiii70.40 (6)
O2—Cs2—O2iv131.48 (4)Cs2i—O4—Cs2ix120.22 (5)
O2—Cs2—O2v74.89 (5)Cs2—O4—Cs2xiii120.22 (5)
O2—Cs2—O3vi90.09 (6)Cs2—O4—Cs2ix76.52 (7)
O2—Cs2—O3vii44.10 (4)Cs2xiii—O4—Cs2ix77.84 (4)
O2—Cs2—O4110.17 (5)H1o4—O4—H1o4iii105.0 (7)
O2—Cs2—O4viii59.75 (5)O1—C1—O2124.0 (2)
O2—Cs2—O4ix166.01 (5)O1—C1—C2116.1 (2)
O2—Cs2—O4x94.51 (7)O2—C1—C2119.9 (2)
O2iv—Cs2—O2v85.68 (6)C1—C2—C3116.3 (2)
O2iv—Cs2—O3vi45.21 (4)C1—C2—H1c2109.47
O2iv—Cs2—O3vii91.97 (5)C1—C2—H2c2109.47
O2iv—Cs2—O499.35 (7)C3—C2—H1c2109.47
O2iv—Cs2—O4viii167.93 (4)C3—C2—H2c2109.47
O2iv—Cs2—O4ix62.50 (5)H1c2—C2—H2c2101.72
O2iv—Cs2—O4x113.38 (5)C2—C3—H1c3109.47
O2v—Cs2—O3vi90.09 (6)C2—C3—H2c3109.47
O2v—Cs2—O3vii44.10 (4)C2—C3—H3c3109.47
O2v—Cs2—O4166.01 (5)H1c3—C3—H2c3109.47
O2v—Cs2—O4viii94.51 (7)H1c3—C3—H3c3109.47
O2v—Cs2—O4ix110.17 (5)H2c3—C3—H3c3109.47
Symmetry codes: (i) x, y, z1; (ii) y+1/2, x1/2, z1; (iii) y+1/2, x1/2, z; (iv) y+1/2, x+1/2, z1; (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, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H1o3···O2xii0.820 (9)1.988 (7)2.783 (2)163.3 (19)
O4—H1o4···O1i0.820 (7)1.941 (6)2.748 (2)168.0 (5)
O4—H1o4···O2i0.820 (7)2.646 (5)3.293 (2)137.0 (5)
O3—H1o3iii···O2xiv0.820 (9)1.988 (7)2.783 (2)163.3 (19)
O4—H1o4iii···O1ii0.820 (7)1.941 (6)2.748 (2)168.0 (5)
O4—H1o4iii···O2ii0.820 (7)2.646 (5)3.293 (2)137.0 (5)
Symmetry codes: (i) x, y, z1; (ii) y+1/2, x1/2, z1; (iii) y+1/2, x1/2, z; (xii) y+1, x, z+2; (xiv) x+1/2, y+1/2, z+2.
 

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