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The title compound, K+·C14H9O3·2H2O, was prepared by slow evaporation of an aqueous solution of potassium 2-benzoyl­benzoate. Potassium cations are coordinated by six O atoms of two 2-benzoyl­benzoate anions and three water mol­ecules in a polymeric structure with bridging ligands. There are inter­molecular O—H...O hydrogen bonds in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680504290X/cf6482sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680504290X/cf6482Isup2.hkl
Contains datablock I

CCDC reference: 298383

Key indicators

  • Single-crystal X-ray study
  • T = 180 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.105
  • wR factor = 0.243
  • Data-to-parameter ratio = 20.7

checkCIF/PLATON results

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Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 31.25 From the CIF: _diffrn_reflns_theta_full 31.25 From the CIF: _reflns_number_total 4104 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4379 Completeness (_total/calc) 93.72% RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.105 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT355_ALERT_3_C Long O-H Bond (0.82A) O5 - H5B1 ... 1.04 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.48 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.

Potassium 2-benzoylbenzoate dihydrate top
Crystal data top
K+·C14H9O3·2H2OF(000) = 1248
Mr = 300.34Dx = 1.483 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 4649 reflections
a = 10.391 (4) Åθ = 1.2–31.3°
b = 7.771 (3) ŵ = 0.41 mm1
c = 33.314 (13) ÅT = 180 K
V = 2690.1 (18) Å3Block, colorless
Z = 80.24 × 0.18 × 0.09 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
4104 independent reflections
Radiation source: fine-focus sealed tube3667 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
φ and ω scansθmax = 31.3°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
h = 1412
Tmin = 0.908, Tmax = 0.965k = 1110
24641 measured reflectionsl = 4647
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.105Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.243H atoms treated by a mixture of independent and constrained refinement
S = 1.37 w = 1/[σ2(Fo2) + (0.0749P)2 + 2.9686P]
where P = (Fo2 + 2Fc2)/3
4104 reflections(Δ/σ)max < 0.001
198 parametersΔρmax = 0.36 e Å3
0 restraintsΔρmin = 0.32 e Å3
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
xyzUiso*/Ueq
K10.31993 (8)0.18859 (10)0.42529 (2)0.0380 (2)
O20.0968 (3)0.0575 (3)0.45298 (8)0.0390 (6)
O10.2135 (2)0.1687 (3)0.34303 (8)0.0413 (6)
C10.0201 (3)0.0394 (4)0.31955 (10)0.0300 (7)
O50.5133 (3)0.2472 (3)0.48373 (8)0.0389 (6)
H5B20.538 (4)0.338 (6)0.4732 (14)0.042 (12)*
H5B10.464 (6)0.308 (8)0.507 (2)0.10 (2)*
O30.0592 (3)0.0050 (3)0.40893 (8)0.0454 (7)
C90.0211 (3)0.2993 (4)0.36714 (10)0.0315 (7)
O40.2851 (3)0.0767 (4)0.48001 (9)0.0421 (6)
H4B20.356 (6)0.118 (7)0.4897 (17)0.073 (17)*
H4B10.226 (6)0.064 (7)0.4969 (18)0.080 (19)*
C100.0409 (3)0.2662 (4)0.40343 (10)0.0324 (7)
C20.1135 (3)0.0426 (4)0.31855 (10)0.0338 (7)
H2A0.15920.12160.33500.041*
C140.0256 (3)0.0920 (4)0.42310 (10)0.0324 (7)
C50.0185 (4)0.1908 (5)0.27069 (12)0.0422 (9)
H5A0.06380.27100.25440.051*
C110.1147 (4)0.3963 (5)0.42097 (10)0.0354 (7)
H11A0.15930.37450.44530.042*
C130.0591 (4)0.5895 (4)0.36759 (11)0.0387 (8)
H13A0.06470.70010.35560.046*
C60.0860 (4)0.0797 (5)0.29579 (10)0.0364 (7)
H6A0.17730.08490.29680.044*
C80.0135 (4)0.4615 (4)0.34931 (11)0.0354 (7)
H8A0.05750.48410.32490.043*
C30.1808 (4)0.0692 (5)0.29356 (11)0.0390 (8)
H3A0.27220.06650.29300.047*
C70.0959 (3)0.1637 (4)0.34455 (10)0.0326 (7)
C40.1145 (4)0.1848 (4)0.26936 (11)0.0396 (8)
H4A0.16040.25960.25190.047*
C120.1232 (4)0.5569 (4)0.40312 (12)0.0382 (8)
H12A0.17330.64480.41530.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.0404 (5)0.0363 (4)0.0373 (4)0.0016 (3)0.0002 (3)0.0002 (3)
O20.0393 (13)0.0413 (13)0.0362 (13)0.0026 (11)0.0035 (11)0.0026 (10)
O10.0309 (13)0.0446 (14)0.0483 (15)0.0002 (11)0.0021 (11)0.0048 (11)
C10.0324 (16)0.0299 (15)0.0278 (15)0.0026 (13)0.0004 (13)0.0031 (12)
O50.0461 (15)0.0362 (13)0.0343 (13)0.0010 (12)0.0007 (11)0.0040 (11)
O30.0557 (17)0.0421 (14)0.0384 (14)0.0146 (13)0.0064 (12)0.0073 (11)
C90.0301 (15)0.0317 (15)0.0326 (16)0.0005 (12)0.0042 (13)0.0007 (12)
O40.0394 (15)0.0465 (15)0.0403 (15)0.0004 (12)0.0012 (12)0.0027 (12)
C100.0337 (17)0.0334 (16)0.0303 (16)0.0007 (13)0.0032 (13)0.0002 (13)
C20.0372 (18)0.0313 (15)0.0329 (16)0.0037 (13)0.0028 (14)0.0002 (13)
C140.0347 (17)0.0337 (16)0.0288 (15)0.0003 (13)0.0028 (13)0.0009 (12)
C50.053 (2)0.0368 (18)0.0372 (19)0.0050 (16)0.0036 (17)0.0049 (14)
C110.0368 (18)0.0392 (17)0.0301 (16)0.0003 (14)0.0015 (13)0.0045 (13)
C130.0423 (19)0.0299 (16)0.044 (2)0.0022 (14)0.0061 (16)0.0019 (14)
C60.0359 (17)0.0409 (18)0.0324 (17)0.0051 (15)0.0021 (14)0.0002 (14)
C80.0377 (18)0.0352 (17)0.0335 (17)0.0017 (14)0.0017 (14)0.0020 (13)
C30.0394 (19)0.0377 (18)0.0400 (19)0.0027 (15)0.0038 (15)0.0023 (14)
C70.0352 (17)0.0348 (16)0.0277 (15)0.0009 (13)0.0007 (13)0.0021 (12)
C40.049 (2)0.0351 (17)0.0347 (18)0.0047 (16)0.0034 (16)0.0029 (14)
C120.0393 (19)0.0324 (16)0.043 (2)0.0043 (14)0.0025 (15)0.0060 (14)
Geometric parameters (Å, º) top
K1—O3i2.746 (3)O4—K1ii2.800 (3)
K1—O42.776 (3)O4—H4B20.86 (6)
K1—O4i2.800 (3)O4—H4B10.84 (7)
K1—O52.835 (3)C10—C111.397 (5)
K1—O12.959 (3)C10—C141.513 (5)
K1—O33.146 (3)C2—C31.392 (5)
K1—C13ii3.235 (4)C2—H2A0.950
K1—C12ii3.395 (4)C5—C41.383 (6)
K1—C8ii3.538 (4)C5—C61.392 (5)
K1—K1ii4.1484 (15)C5—H5A0.950
K1—K1i4.1484 (15)C11—C121.385 (5)
K1—H5B23.01 (4)C11—H11A0.950
O2—C141.269 (4)C13—C121.382 (5)
O1—C71.224 (4)C13—C81.389 (5)
C1—C21.389 (5)C13—K1i3.235 (4)
C1—C61.397 (5)C13—H13A0.950
C1—C71.499 (5)C6—H6A0.950
O5—H5B20.83 (5)C8—K1i3.538 (4)
O5—H5B11.05 (7)C8—H8A0.950
O3—C141.252 (4)C3—C41.390 (5)
O3—K1ii2.746 (3)C3—H3A0.950
C9—C101.394 (5)C4—H4A0.950
C9—C81.395 (5)C12—K1i3.395 (4)
C9—C71.510 (5)C12—H12A0.950
O3i—K1—O4146.49 (9)K1i—K1—H5B284.4 (9)
O3i—K1—O4i75.09 (9)C7—O1—K1109.7 (2)
O4—K1—O4i90.31 (9)C2—C1—C6119.2 (3)
O3i—K1—O570.92 (8)C2—C1—C7121.8 (3)
O4—K1—O576.14 (9)C6—C1—C7119.0 (3)
O4i—K1—O574.01 (9)K1—O5—H5B294 (3)
O3i—K1—O191.86 (8)K1—O5—H5B1104 (4)
O4—K1—O1121.37 (9)H5B2—O5—H5B195 (4)
O4i—K1—O1119.42 (9)C14—O3—K1ii140.3 (2)
O5—K1—O1155.42 (8)C14—O3—K1104.6 (2)
O3i—K1—O3140.70 (9)K1ii—O3—K189.23 (8)
O4—K1—O369.29 (8)C10—C9—C8120.6 (3)
O4i—K1—O395.08 (9)C10—C9—C7122.8 (3)
O5—K1—O3143.71 (8)C8—C9—C7116.6 (3)
O1—K1—O359.52 (7)K1—O4—K1ii96.14 (10)
O3i—K1—C13ii74.77 (9)K1—O4—H4B2114 (4)
O4—K1—C13ii108.27 (10)K1ii—O4—H4B2110 (4)
O4i—K1—C13ii147.29 (10)K1—O4—H4B1117 (4)
O5—K1—C13ii84.37 (10)K1ii—O4—H4B1103 (4)
O1—K1—C13ii74.00 (9)H4B2—O4—H4B1114 (5)
O3—K1—C13ii116.40 (9)C9—C10—C11118.9 (3)
O3i—K1—C12ii78.10 (9)C9—C10—C14119.5 (3)
O4—K1—C12ii92.29 (10)C11—C10—C14121.6 (3)
O4i—K1—C12ii134.41 (10)C1—C2—C3120.4 (3)
O5—K1—C12ii62.60 (9)C1—C2—H2A119.8
O1—K1—C12ii97.45 (9)C3—C2—H2A119.8
O3—K1—C12ii128.13 (8)O3—C14—O2125.4 (3)
C13ii—K1—C12ii23.90 (9)O3—C14—C10116.7 (3)
O3i—K1—C8ii93.83 (9)O2—C14—C10117.9 (3)
O4—K1—C8ii99.39 (9)C4—C5—C6120.1 (3)
O4i—K1—C8ii168.92 (9)C4—C5—H5A119.9
O5—K1—C8ii102.98 (9)C6—C5—H5A119.9
O1—K1—C8ii59.62 (8)C12—C11—C10120.5 (3)
O3—K1—C8ii93.37 (8)C12—C11—H11A119.7
C13ii—K1—C8ii23.11 (9)C10—C11—H11A119.7
C12ii—K1—C8ii40.52 (9)C12—C13—C8120.4 (3)
O3i—K1—K1ii166.45 (7)C12—C13—K1i84.5 (2)
O4—K1—K1ii42.16 (6)C8—C13—K1i90.8 (2)
O4i—K1—K1ii118.26 (7)C12—C13—H13A119.8
O5—K1—K1ii113.50 (6)C8—C13—H13A119.8
O1—K1—K1ii79.63 (5)K1i—C13—H13A94.7
O3—K1—K1ii41.45 (5)C5—C6—C1120.3 (3)
C13ii—K1—K1ii92.64 (7)C5—C6—H6A119.9
C12ii—K1—K1ii92.46 (7)C1—C6—H6A119.9
C8ii—K1—K1ii72.79 (6)C13—C8—C9119.4 (3)
O3i—K1—K1i49.32 (7)C13—C8—K1i66.1 (2)
O4—K1—K1i130.54 (7)C9—C8—K1i96.8 (2)
O4i—K1—K1i41.70 (6)C13—C8—H8A120.3
O5—K1—K1i95.62 (6)C9—C8—H8A120.3
O1—K1—K1i85.30 (5)K1i—C8—H8A106.5
O3—K1—K1i98.41 (6)C4—C3—C2120.1 (3)
C13ii—K1—K1i119.49 (7)C4—C3—H3A120.0
C12ii—K1—K1i127.41 (7)C2—C3—H3A120.0
C8ii—K1—K1i129.69 (6)O1—C7—C1121.4 (3)
K1ii—K1—K1i138.98 (5)O1—C7—C9120.8 (3)
O3i—K1—H5B254.9 (9)C1—C7—C9117.2 (3)
O4—K1—H5B292.1 (9)C5—C4—C3119.9 (3)
O4i—K1—H5B272.3 (8)C5—C4—H4A120.1
O5—K1—H5B216.0 (9)C3—C4—H4A120.1
O1—K1—H5B2142.5 (9)C13—C12—C11120.1 (3)
O3—K1—H5B2157.8 (9)C13—C12—K1i71.5 (2)
C13ii—K1—H5B280.1 (9)C11—C12—K1i96.8 (2)
C12ii—K1—H5B262.1 (8)C13—C12—H12A119.9
C8ii—K1—H5B2101.8 (9)C11—C12—H12A119.9
K1ii—K1—H5B2128.8 (9)K1i—C12—H12A101.4
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x+1/2, y1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5B2···O2i0.83 (5)1.93 (5)2.760 (4)175 (5)
O5—H5B1···O2iii1.04 (7)1.81 (6)2.839 (4)169 (5)
O4—H4B2···O5iv0.87 (6)1.91 (6)2.757 (4)167 (5)
O4—H4B1···O2v0.84 (6)2.14 (6)2.972 (4)170 (6)
Symmetry codes: (i) x+1/2, y+1/2, z; (iii) x+1/2, y+1/2, z+1; (iv) x+1, y, z+1; (v) x, y, z+1.
 

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