Download citation
Download citation
link to html
The asymmetric unit of the title compound, Li+·C6H8BO6-, consists of two lithium borodilactate moieties. Li+ cations are tetracoordinated by O atoms of the borodilactate anions. The Li-O distances range from 1.907 (5) to 2.050 (5) Å. The trivalent boron is tetrahedrally coordinated by four O atoms of the borodilactate moieties. Boron makes two short and two long covalent bonds with O atoms, and the distances range from 1.430 (3) to 1.507 (3) Å. This compound exhibits non-linear optical properties, combined with good chemical stability.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802006773/cf6157sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802006773/cf6157Isup2.hkl
Contains datablock I

CCDC reference: 185752

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.028
  • wR factor = 0.079
  • Data-to-parameter ratio = 6.4

checkCIF results

No syntax errors found


Amber Alert Alert Level B:
PLAT_111 Alert B ADDSYM detects (pseudo) centre of symmetry ... 85 Perc Fit
Yellow Alert Alert Level C:
WEIGH_01 Alert C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.114 Weighting scheme identified as calc General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.96 From the CIF: _reflns_number_total 1655 Count of symmetry unique reflns 1639 Completeness (_total/calc) 100.98% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 16 Fraction of Friedel pairs measured 0.010 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
1 Alert Level C = Please check

Comment top

The present work is part of a study aimed at developing potential semiorganic NLO (non-linear optical) materials for optoelectronic applications, such as optical computing, optical data storage and optical communication. In a previous communication (Angeli Mary et al., 2002), the crystal structure of ammonium borodilactate, an NLO material, has been reported. The title compound, (I), crystallizes in the noncentrosymmetric space group P21 with Z = 4. The asymmetric unit consists of two borodilactate moieties linked through two Li+ cations. The Li—O distances range from 1.907 (5) to 2.049 (5) Å. In this structure, both lithium cations are tetracoordinated by four O atoms of the borodilactate anions. The Li+ cations and borodilactate anions form a ploymeric network. Similar arrangements have been reported in the literature (He et al., 2001). The lithium tetrahedra are slightly distorted, with the bond angles ranging from 105 to 112°. In both anions, boron forms two short and two long covalent bonds with O atoms. The bond angles around boron range from 104 to 115°, indicating a distorted tetrahedral environment. Similar bond lengths and deviations from tetrahedral values of bond angles around boron have been reported (Stibrany & Brant, 2001; Hill et al., 1997) in related boron derivatives. A short intermolecular C—H···O contact is observed between C16 and O12, with an H16B···O12 distance of 2.45 Å. The crystal structure is additionally stabilized by van der Waals interactions.

Experimental top

The title compound was prepared by mixing 1.847 g (0.025 M) of lithium carbonate, 3.09 g (0.05 M) of boric acid and 9.08 g (0.1 M) of racemic lactic acid. The components were thoroughly dissolved in 100 ml of distilled water and the solution was evaporated to dryness by heating at 323 K for 8 h. The yield was around 60%. Single crystals were obtained by slow evaporation of a saturated aqueous solution at 298 K. Crystals of size up to 5 × 4 × 3 mm were obtained in 15–20 d. The UV–Vis spectrum of a crystal was recorded using a Varian Cary 5E UV-Vis-NIR spectrophotometer. The crystal has a transmittance window in the range 240–1250 nm. The optical second harmonic generation of this crystal has been tested with the Kurtz powder technique, using a Q-switched Nd–YAG laser (1064 nm, pulse width 8 ns). Green radiation (532 nm) was observed, which confirms the second-order NLO activity.

Refinement top

All H atoms were fixed geometrically and made to ride on their parent atoms. There are four chiral C atoms (C12, C15, C22 and C25) in the two dilactate moieties. The absolute configuration of the lactate anions could not be established unambiguously in the present study, because the structure contains only light atoms (Flack, 1983). However, the reported coordinates correspond, arbitrarily, to an R configuration.

Computing details top

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2001); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 50% probability displacement ellipsoids and the atom-numbering scheme.
[Figure 2] Fig. 2. The polymeric structure of (I), formed by coordination of Li+ cations by borodilactate anions.
Lithium Borodilactate top
Crystal data top
Li+·C6H8BO6F(000) = 400
Mr = 193.88Dx = 1.448 Mg m3
Dm = 1.40 Mg m3
Dm measured by flotation in bromoform and glacial acetic acid
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 6.7089 (16) ÅCell parameters from 25 reflections
b = 12.0650 (15) Åθ = 20–30°
c = 11.0782 (16) ŵ = 0.13 mm1
β = 97.472 (17)°T = 293 K
V = 889.1 (3) Å3Prisma, white
Z = 40.23 × 0.15 × 0.10 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
1496 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.020
Graphite monochromatorθmax = 25.0°, θmin = 2.5°
ω–2θ scansh = 07
Absorption correction: ψ scan
(North et al., 1968)
k = 1414
Tmin = 0.972, Tmax = 0.988l = 1313
1801 measured reflections2 standard reflections every 100 min
1655 independent reflections intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.028H-atom parameters constrained
wR(F2) = 0.079Calculated w = 1/[σ2(Fo2) + (0.0558P)2 + 0.114P]
where P = (Fo2 + 2Fc2)/3
S = 0.99(Δ/σ)max < 0.001
1655 reflectionsΔρmax = 0.18 e Å3
258 parametersΔρmin = 0.19 e Å3
1 restraintExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.021 (4)
Crystal data top
Li+·C6H8BO6V = 889.1 (3) Å3
Mr = 193.88Z = 4
Monoclinic, P21Mo Kα radiation
a = 6.7089 (16) ŵ = 0.13 mm1
b = 12.0650 (15) ÅT = 293 K
c = 11.0782 (16) Å0.23 × 0.15 × 0.10 mm
β = 97.472 (17)°
Data collection top
Enraf-Nonius CAD-4
diffractometer
1496 reflections with I > 2σ(I)
Absorption correction: ψ scan
(North et al., 1968)
Rint = 0.020
Tmin = 0.972, Tmax = 0.9882 standard reflections every 100 min
1801 measured reflections intensity decay: none
1655 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0281 restraint
wR(F2) = 0.079H-atom parameters constrained
S = 0.99Δρmax = 0.18 e Å3
1655 reflectionsΔρmin = 0.19 e Å3
258 parameters
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
Li10.4341 (6)0.0733 (4)0.0959 (4)0.0325 (9)
B10.2839 (4)0.1164 (3)0.1516 (3)0.0297 (6)
O110.4128 (3)0.14247 (15)0.26104 (15)0.0316 (4)
O120.3199 (3)0.20686 (18)0.06477 (15)0.0357 (4)
O130.4807 (3)0.36792 (18)0.07402 (18)0.0458 (5)
O140.0641 (3)0.12026 (17)0.16668 (16)0.0362 (5)
O150.3107 (2)0.00737 (17)0.10269 (16)0.0331 (4)
O160.2081 (3)0.0230 (2)0.0997 (2)0.0501 (6)
C110.4271 (4)0.2840 (2)0.1223 (2)0.0320 (6)
C120.4737 (4)0.2559 (2)0.2562 (2)0.0334 (6)
H120.38960.30140.30260.040*
C130.6905 (5)0.2732 (3)0.3053 (3)0.0486 (8)
H13A0.77360.22910.25970.073*
H13B0.72430.35010.29820.073*
H13C0.71250.25160.38940.073*
C140.0292 (4)0.0386 (2)0.1048 (2)0.0342 (6)
C150.1189 (4)0.0293 (2)0.0436 (2)0.0369 (6)
H150.10680.00820.04250.044*
C160.0907 (5)0.1521 (3)0.0517 (3)0.0561 (9)
H16A0.10990.17440.13550.084*
H16B0.04280.17140.01580.084*
H16C0.18690.18920.00880.084*
Li20.4752 (6)0.4567 (4)0.5990 (4)0.0312 (9)
B20.2459 (4)0.1439 (3)0.3577 (3)0.0298 (6)
O210.2642 (3)0.03134 (15)0.39894 (16)0.0334 (4)
O220.0291 (3)0.15737 (16)0.34584 (17)0.0355 (4)
O230.2542 (3)0.06181 (18)0.39764 (18)0.0421 (5)
O240.2973 (3)0.22676 (16)0.45056 (15)0.0349 (4)
O250.3783 (3)0.17125 (15)0.24773 (14)0.0327 (4)
O260.5079 (3)0.36935 (19)0.45402 (17)0.0465 (5)
C210.0722 (4)0.0708 (2)0.3926 (2)0.0296 (6)
C220.0696 (4)0.0112 (2)0.4400 (2)0.0353 (6)
H220.05390.08390.40300.042*
C230.0298 (5)0.0215 (3)0.5771 (3)0.0544 (9)
H23A0.05540.04840.61370.082*
H23B0.10790.04230.60080.082*
H23C0.11650.07700.60400.082*
C240.4384 (4)0.2931 (2)0.4016 (2)0.0318 (6)
C250.5032 (4)0.2633 (2)0.2708 (2)0.0348 (6)
H250.64370.23900.26160.042*
C260.4840 (7)0.3598 (3)0.1873 (3)0.0669 (11)
H26A0.34580.38250.19380.100*
H26B0.56440.42040.20980.100*
H26C0.52950.33830.10490.100*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.030 (2)0.031 (2)0.037 (2)0.0008 (17)0.0083 (17)0.0023 (18)
B10.0263 (14)0.0320 (15)0.0315 (13)0.0004 (12)0.0061 (11)0.0013 (12)
O110.0368 (10)0.0277 (9)0.0298 (8)0.0036 (8)0.0026 (7)0.0025 (8)
O120.0370 (10)0.0415 (11)0.0286 (9)0.0014 (9)0.0039 (7)0.0042 (9)
O130.0520 (13)0.0405 (12)0.0457 (11)0.0052 (10)0.0091 (9)0.0127 (10)
O140.0286 (9)0.0386 (11)0.0430 (10)0.0006 (8)0.0108 (7)0.0039 (9)
O150.0224 (8)0.0371 (10)0.0399 (9)0.0025 (7)0.0046 (7)0.0082 (8)
O160.0254 (10)0.0550 (14)0.0700 (13)0.0051 (9)0.0070 (9)0.0088 (11)
C110.0294 (13)0.0313 (14)0.0367 (12)0.0012 (11)0.0098 (11)0.0014 (12)
C120.0393 (15)0.0291 (13)0.0328 (13)0.0009 (11)0.0082 (11)0.0002 (11)
C130.0518 (19)0.0457 (17)0.0456 (15)0.0113 (15)0.0039 (13)0.0028 (14)
C140.0247 (13)0.0403 (16)0.0376 (14)0.0041 (11)0.0041 (10)0.0088 (12)
C150.0310 (13)0.0421 (16)0.0366 (13)0.0051 (12)0.0001 (10)0.0058 (12)
C160.0425 (17)0.052 (2)0.074 (2)0.0076 (15)0.0091 (15)0.0143 (17)
Li20.028 (2)0.030 (2)0.037 (2)0.0002 (17)0.0100 (17)0.0007 (17)
B20.0266 (14)0.0316 (16)0.0324 (14)0.0042 (11)0.0082 (11)0.0019 (12)
O210.0252 (9)0.0311 (10)0.0436 (10)0.0030 (7)0.0036 (7)0.0053 (8)
O220.0289 (9)0.0328 (10)0.0465 (10)0.0010 (8)0.0107 (7)0.0052 (8)
O230.0259 (10)0.0436 (12)0.0587 (12)0.0031 (8)0.0127 (8)0.0029 (10)
O240.0349 (10)0.0380 (11)0.0316 (9)0.0061 (9)0.0030 (7)0.0052 (8)
O250.0368 (10)0.0305 (9)0.0309 (9)0.0065 (8)0.0053 (7)0.0053 (8)
O260.0548 (12)0.0463 (13)0.0395 (10)0.0139 (10)0.0109 (9)0.0126 (10)
C210.0292 (14)0.0299 (13)0.0305 (12)0.0017 (11)0.0074 (10)0.0063 (11)
C220.0267 (12)0.0296 (13)0.0489 (15)0.0004 (11)0.0027 (11)0.0000 (13)
C230.0351 (15)0.076 (2)0.0506 (17)0.0070 (16)0.0001 (13)0.0212 (17)
C240.0309 (13)0.0334 (13)0.0326 (12)0.0004 (11)0.0105 (10)0.0029 (12)
C250.0366 (14)0.0357 (15)0.0321 (13)0.0085 (12)0.0047 (11)0.0028 (11)
C260.120 (3)0.0429 (18)0.0413 (16)0.025 (2)0.0232 (18)0.0075 (15)
Geometric parameters (Å, º) top
Li1—O161.907 (5)Li2—O261.910 (5)
Li1—O15i1.979 (5)Li2—O23vi1.948 (5)
Li1—O13ii1.997 (4)Li2—O11vi1.960 (5)
Li1—O252.050 (5)Li2—O21vii1.969 (5)
B1—O111.430 (3)B2—O211.443 (4)
B1—O151.443 (4)B2—O251.450 (3)
B1—O121.495 (4)B2—O221.486 (3)
B1—O141.507 (3)B2—O241.506 (3)
O11—C121.431 (3)O21—C221.421 (3)
O11—Li2iii1.960 (5)O21—Li2viii1.969 (5)
O12—C111.292 (3)O22—C211.315 (3)
O13—C111.220 (3)O23—C211.220 (3)
O13—Li1iv1.997 (4)O23—Li2iii1.948 (5)
O14—C141.311 (3)O24—C241.303 (3)
O15—C151.436 (3)O25—C251.434 (3)
O15—Li1v1.979 (5)O26—C241.213 (3)
O16—C141.209 (3)C21—C221.514 (4)
C11—C121.514 (3)C22—C231.512 (4)
C12—C131.500 (4)C24—C251.502 (3)
C14—C151.514 (4)C25—C261.503 (4)
C15—C161.498 (5)
O16—Li1—O15i112.9 (2)O26—Li2—O23vi112.3 (2)
O16—Li1—O13ii105.3 (2)O26—Li2—O11vi108.5 (2)
O15i—Li1—O13ii100.4 (2)O23vi—Li2—O11vi107.4 (2)
O16—Li1—O25105.9 (2)O26—Li2—O21vii104.9 (2)
O15i—Li1—O25108.6 (2)O23vi—Li2—O21vii112.1 (2)
O13ii—Li1—O25123.9 (2)O11vi—Li2—O21vii111.7 (2)
O11—B1—O15115.3 (2)O21—B2—O25114.4 (2)
O11—B1—O12104.7 (2)O21—B2—O22104.8 (2)
O15—B1—O12112.7 (2)O25—B2—O22113.6 (2)
O11—B1—O14113.0 (2)O21—B2—O24111.9 (2)
O15—B1—O14104.0 (2)O25—B2—O24104.7 (2)
O12—B1—O14106.9 (2)O22—B2—O24107.5 (2)
B1—O11—C12108.8 (2)C22—O21—B2109.2 (2)
B1—O11—Li2iii125.5 (2)C22—O21—Li2viii127.6 (2)
C12—O11—Li2iii125.5 (2)B2—O21—Li2viii123.1 (2)
C11—O12—B1109.58 (19)C21—O22—B2109.9 (2)
C11—O13—Li1iv133.5 (2)C21—O23—Li2iii144.5 (2)
C14—O14—B1109.0 (2)C24—O24—B2110.02 (19)
C15—O15—B1107.7 (2)C25—O25—B2109.57 (19)
C15—O15—Li1v124.0 (2)C25—O25—Li1122.95 (19)
B1—O15—Li1v127.8 (2)B2—O25—Li1125.8 (2)
C14—O16—Li1151.4 (3)C24—O26—Li2144.3 (2)
O13—C11—O12123.9 (2)O23—C21—O22123.5 (2)
O13—C11—C12125.5 (2)O23—C21—C22126.6 (2)
O12—C11—C12110.6 (2)O22—C21—C22109.9 (2)
O11—C12—C13112.8 (2)O21—C22—C23112.7 (2)
O11—C12—C11103.2 (2)O21—C22—C21104.2 (2)
C13—C12—C11113.0 (2)C23—C22—C21111.4 (2)
O16—C14—O14123.0 (3)O26—C24—O24124.8 (2)
O16—C14—C15126.8 (3)O26—C24—C25124.2 (2)
O14—C14—C15110.1 (2)O24—C24—C25111.0 (2)
O15—C15—C16112.9 (3)O25—C25—C24104.8 (2)
O15—C15—C14103.3 (2)O25—C25—C26113.0 (2)
C16—C15—C14114.4 (3)C24—C25—C26111.8 (3)
O15—B1—O11—C12141.5 (2)O25—B2—O21—Li2viii42.9 (3)
O12—B1—O11—C1217.0 (3)O22—B2—O21—Li2viii167.9 (2)
O14—B1—O11—C1299.1 (2)O24—B2—O21—Li2viii75.9 (3)
O15—B1—O11—Li2iii43.7 (3)O21—B2—O22—C219.1 (3)
O12—B1—O11—Li2iii168.2 (2)O25—B2—O22—C21134.6 (2)
O14—B1—O11—Li2iii75.8 (3)O24—B2—O22—C21110.1 (2)
O11—B1—O12—C119.8 (3)O21—B2—O24—C24124.6 (2)
O15—B1—O12—C11135.9 (2)O25—B2—O24—C240.2 (3)
O14—B1—O12—C11110.5 (2)O22—B2—O24—C24120.9 (2)
O11—B1—O14—C14140.9 (2)O21—B2—O25—C25122.3 (2)
O15—B1—O14—C1415.1 (3)O22—B2—O25—C25117.5 (2)
O12—B1—O14—C14104.3 (2)O24—B2—O25—C250.5 (3)
O11—B1—O15—C15148.2 (2)O21—B2—O25—Li143.3 (3)
O12—B1—O15—C1591.6 (2)O22—B2—O25—Li177.0 (3)
O14—B1—O15—C1523.8 (2)O24—B2—O25—Li1166.0 (2)
O11—B1—O15—Li1v39.3 (3)O16—Li1—O25—C25172.9 (2)
O12—B1—O15—Li1v80.9 (3)O15i—Li1—O25—C2565.7 (3)
O14—B1—O15—Li1v163.6 (2)O13ii—Li1—O25—C2551.5 (3)
O15i—Li1—O16—C14173.8 (4)O16—Li1—O25—B223.4 (3)
O13ii—Li1—O16—C1477.7 (5)O15i—Li1—O25—B298.1 (3)
O25—Li1—O16—C1455.1 (6)O13ii—Li1—O25—B2144.8 (2)
Li1iv—O13—C11—O121.6 (4)O23vi—Li2—O26—C2474.6 (5)
Li1iv—O13—C11—C12177.9 (3)O11vi—Li2—O26—C2443.9 (5)
B1—O12—C11—O13179.5 (2)O21vii—Li2—O26—C24163.4 (3)
B1—O12—C11—C121.0 (3)Li2iii—O23—C21—O22152.2 (3)
B1—O11—C12—C13139.6 (2)Li2iii—O23—C21—C2229.3 (5)
Li2iii—O11—C12—C1345.6 (3)B2—O22—C21—O23178.1 (2)
B1—O11—C12—C1117.2 (2)B2—O22—C21—C220.6 (3)
Li2iii—O11—C12—C11167.9 (2)B2—O21—C22—C23107.1 (3)
O13—C11—C12—O11169.2 (2)Li2viii—O21—C22—C2370.5 (3)
O12—C11—C12—O1111.3 (3)B2—O21—C22—C2113.8 (3)
O13—C11—C12—C1347.0 (4)Li2viii—O21—C22—C21168.5 (2)
O12—C11—C12—C13133.5 (3)O23—C21—C22—O21173.2 (2)
Li1—O16—C14—O14141.6 (4)O22—C21—C22—O218.2 (3)
Li1—O16—C14—C1538.6 (6)O23—C21—C22—C2365.0 (3)
B1—O14—C14—O16178.9 (3)O22—C21—C22—C23113.7 (3)
B1—O14—C14—C150.9 (3)Li2—O26—C24—O2410.0 (6)
B1—O15—C15—C16147.3 (3)Li2—O26—C24—C25169.4 (3)
Li1v—O15—C15—C1639.8 (4)B2—O24—C24—O26178.7 (3)
B1—O15—C15—C1423.2 (3)B2—O24—C24—C250.8 (3)
Li1v—O15—C15—C14164.0 (2)B2—O25—C25—C240.9 (3)
O16—C14—C15—O15166.4 (3)Li1—O25—C25—C24166.9 (2)
O14—C14—C15—O1513.8 (3)B2—O25—C25—C26122.9 (3)
O16—C14—C15—C1643.2 (4)Li1—O25—C25—C2671.1 (3)
O14—C14—C15—C16137.0 (3)O26—C24—C25—O25178.4 (3)
O25—B2—O21—C22139.4 (2)O24—C24—C25—O251.1 (3)
O22—B2—O21—C2214.3 (2)O26—C24—C25—C2655.6 (4)
O24—B2—O21—C22101.9 (2)O24—C24—C25—C26123.9 (3)
Symmetry codes: (i) x1, y, z; (ii) x, y+1/2, z; (iii) x, y1/2, z+1; (iv) x, y1/2, z; (v) x+1, y, z; (vi) x, y+1/2, z+1; (vii) x1, y+1/2, z+1; (viii) x1, y1/2, z+1.

Experimental details

Crystal data
Chemical formulaLi+·C6H8BO6
Mr193.88
Crystal system, space groupMonoclinic, P21
Temperature (K)293
a, b, c (Å)6.7089 (16), 12.0650 (15), 11.0782 (16)
β (°) 97.472 (17)
V3)889.1 (3)
Z4
Radiation typeMo Kα
µ (mm1)0.13
Crystal size (mm)0.23 × 0.15 × 0.10
Data collection
DiffractometerEnraf-Nonius CAD-4
diffractometer
Absorption correctionψ scan
(North et al., 1968)
Tmin, Tmax0.972, 0.988
No. of measured, independent and
observed [I > 2σ(I)] reflections
1801, 1655, 1496
Rint0.020
(sin θ/λ)max1)0.594
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.079, 0.99
No. of reflections1655
No. of parameters258
No. of restraints1
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.18, 0.19

Computer programs: CAD-4 EXPRESS (Enraf-Nonius, 1994), CAD-4 EXPRESS, MolEN (Fair, 1990), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2001), SHELXL97.

Selected geometric parameters (Å, º) top
Li1—O161.907 (5)Li2—O261.910 (5)
Li1—O15i1.979 (5)Li2—O23iii1.948 (5)
Li1—O13ii1.997 (4)Li2—O11iii1.960 (5)
Li1—O252.050 (5)Li2—O21iv1.969 (5)
B1—O111.430 (3)B2—O211.443 (4)
B1—O151.443 (4)B2—O251.450 (3)
B1—O121.495 (4)B2—O221.486 (3)
B1—O141.507 (3)B2—O241.506 (3)
O16—Li1—O13ii105.3 (2)O26—Li2—O23iii112.3 (2)
O15i—Li1—O13ii100.4 (2)O23iii—Li2—O11iii107.4 (2)
O16—Li1—O25105.9 (2)O26—Li2—O21iv104.9 (2)
O13ii—Li1—O25123.9 (2)O11iii—Li2—O21iv111.7 (2)
O11—B1—O12104.7 (2)O21—B2—O22104.8 (2)
O15—B1—O12112.7 (2)O25—B2—O22113.6 (2)
O11—B1—O14113.0 (2)O21—B2—O24111.9 (2)
O15—B1—O14104.0 (2)O25—B2—O24104.7 (2)
Symmetry codes: (i) x1, y, z; (ii) x, y+1/2, z; (iii) x, y+1/2, z+1; (iv) x1, y+1/2, z+1.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds