metal-organic compounds
catena-Poly[[sodium-di-μ-aqua-μ-(boric acid)-μ-succinato-sodium-di-μ-aqua] boric acid monosolvate]
aDepartment of Physics, Presidency College, Chennai 600 005, India, bDepartment of Physics, Alagappa University, Karaikkudi 630 003, India, and cDepartment of Physics, CPCL Polytechnic College, Chennai 600 068, India
*Correspondence e-mail: chakkaravarthi_2005@yahoo.com, abhaskaran_68@yahoo.co.in
The title polymeric compound, {[Na2(C4H4O4)(H3BO3)(H2O)4]·H3BO3}n, comprises [101] chains of edge-sharing [NaO6] octahedra flanked by succinate and boric acid ligands. An intricate three-dimensional network is formed by O—H⋯O hydrogen bonds involving all components of the crystal. The crystal investigated was a non-merohedral twin; major component = 83%.
Keywords: crystal structure; boric acid ligand; inorganic-organic hybrid structure; hydrogen bonding.
CCDC reference: 1484699
Structure description
Owing to their rich structural chemistry and potential applications in mineralogy (Grice et al., 1999) and nonlinear optical materials (Touboul et al., 2003), borates have provided an abounding area of research for over half a century. Hence, borates with various main groups and transition metals have been widely explored. However, less work has been carried out on inorganic–organic hybrid borates.
The + cations (Na1 and Na2) which are octahedrally coordinated. Both cations are bonded to four bridging water molecules, one carboxylate O atom of the succinate anion and one O atom of a non-deprotonated boric acid ligand. In the crystal, the [NaO6] octahedra are linked through edge-sharing into chains extending parallel to [101] (Fig. 1). The succinato and boric acid ligands additionally bridge these chains. A pair of O—H⋯O hydrogen bonds [O5—H5⋯O7iii; O9—H9⋯O11iii; for the symmetry code, see: Table 1] generates an R22(8) ring motif. The chains exhibit intrachain hydrogen bonding and are linked through the boric acid solvent molecules by other O—H⋯O hydrogen bonds into a three-dimensional network (Table 1 and Fig. 2). Structures with boric acid as a solvent molecule with hydrogen-bonded networks have been reported by Li et al. (1999) and Shao et al., (2010). Bond lengths and angles of the succinate anion in the title structure are comparable with those of a related structure (Sarr et al., 2015).
of the title compound contains two NaSynthesis and crystallization
A mixture of boric acid (1.24 g; 0.02 mol) and succinic acid (1.18 g; 0.01 mol) in deionized water was heated at 353 K in a round bottom flask attached with a reflux condenser for 6 h. Then the temperature was reduced to 313 K before sodium carbonate (1.06 g; 0.01 mol) was added in small portions to the solution that was stirred for about 12 h. The resulting homogeneous solution was filtered through filter paper and was allowed to evaporate at a constant temperature of 313 K using a temperature bath. After a period of 9 to 10 weeks, crystals suitable for X-ray diffraction could be harvested.
Refinement
Crystal data, data collection and structure . Anisotropic displacement parameters of atoms O8, B1 and O10, C1 were restrained within 0.001 Å2 by using the DELU command in SHELXL (Sheldrick, 2008). The crystal investigated was refined under consideration as a two-component twin by non-merohedry. The twin ratio refined to a value of 0.83:0.17.
details are summarized in Table 2
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Structural data
CCDC reference: 1484699
10.1107/S2414314616009482/wm4014sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S2414314616009482/wm4014Isup2.hkl
Data collection: APEX2 (Bruker, 2004); cell
SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009).[Na2(C4H4O4)(BH3O3)(H2O)4]·BH3O3 | F(000) = 744 |
Mr = 357.78 | Dx = 1.621 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 9068 reflections |
a = 7.8524 (4) Å | θ = 2.7–23.6° |
b = 14.8559 (9) Å | µ = 0.21 mm−1 |
c = 12.6646 (6) Å | T = 295 K |
β = 96.964 (5)° | Block, colourless |
V = 1466.48 (14) Å3 | 0.30 × 0.24 × 0.20 mm |
Z = 4 |
Bruker Kappa APEXII CCD diffractometer | 24155 independent reflections |
Radiation source: fine-focus sealed tube | 14052 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.000 |
ω and φ scan | θmax = 25.1°, θmin = 2.1° |
Absorption correction: multi-scan (TWINABS; Bruker, 2012) | h = −9→9 |
Tmin = 0.941, Tmax = 0.960 | k = −17→17 |
24155 measured reflections | l = −15→15 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.069 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.164 | w = 1/[σ2(Fo2) + (0.0211P)2 + 6.2176P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max < 0.001 |
24155 reflections | Δρmax = 0.53 e Å−3 |
257 parameters | Δρmin = −0.44 e Å−3 |
16 restraints | Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00222 (15) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.1246 (2) | −0.02094 (12) | 0.36401 (15) | 0.0295 (4) | |
C2 | 0.2195 (2) | 0.01759 (12) | 0.46482 (15) | 0.0342 (5) | |
H2A | 0.3162 | 0.0521 | 0.4458 | 0.041* | |
H2B | 0.1435 | 0.0593 | 0.4950 | 0.041* | |
C3 | 0.2852 (3) | −0.04843 (12) | 0.54944 (15) | 0.0369 (5) | |
H3A | 0.3621 | −0.0903 | 0.5204 | 0.044* | |
H3B | 0.1894 | −0.0827 | 0.5701 | 0.044* | |
C4 | 0.3792 (2) | −0.00422 (13) | 0.64725 (15) | 0.0318 (5) | |
B1 | 0.1614 (3) | 0.41227 (15) | 0.39628 (17) | 0.0341 (6) | |
B2 | 0.1553 (3) | 0.09750 (15) | 0.88974 (17) | 0.0300 (5) | |
O1 | 0.37630 (19) | 0.19833 (11) | 0.37142 (12) | 0.0371 (4) | |
O2 | 0.0207 (2) | 0.21732 (12) | 0.49534 (13) | 0.0413 (4) | |
O3 | 0.1223 (2) | 0.24810 (12) | 0.12148 (13) | 0.0433 (4) | |
O4 | −0.21781 (19) | 0.20360 (12) | 0.23010 (12) | 0.0394 (4) | |
O9 | 0.1317 (2) | 0.50134 (9) | 0.38965 (11) | 0.0417 (4) | |
O5 | 0.08776 (19) | 0.35194 (9) | 0.32262 (11) | 0.0393 (4) | |
O8 | 0.2674 (2) | 0.37719 (10) | 0.47929 (11) | 0.0441 (4) | |
O6 | 0.06469 (18) | 0.03609 (8) | 0.29602 (10) | 0.0442 (4) | |
O10 | 0.10757 (17) | −0.10483 (8) | 0.35306 (10) | 0.0352 (3) | |
O7 | 0.38951 (17) | 0.07937 (9) | 0.65379 (10) | 0.0402 (4) | |
O11 | 0.44516 (17) | −0.05839 (8) | 0.71869 (10) | 0.0378 (4) | |
O12 | 0.09010 (19) | 0.16059 (9) | 0.81646 (11) | 0.0370 (4) | |
O13 | 0.1246 (2) | 0.00877 (9) | 0.87999 (12) | 0.0432 (4) | |
O14 | 0.25890 (19) | 0.13058 (9) | 0.97609 (11) | 0.0389 (4) | |
Na1 | 0.07984 (10) | 0.19493 (5) | 0.30174 (6) | 0.0365 (2) | |
Na2 | 0.32232 (10) | 0.22915 (5) | 0.55892 (6) | 0.0401 (2) | |
H1A | 0.428 (3) | 0.2458 (10) | 0.360 (2) | 0.081 (10)* | |
H1B | 0.446 (3) | 0.1637 (15) | 0.346 (2) | 0.107 (12)* | |
H2C | −0.048 (3) | 0.2588 (12) | 0.4929 (19) | 0.066 (9)* | |
H2D | −0.020 (4) | 0.1874 (16) | 0.5400 (18) | 0.107 (13)* | |
H3C | 0.162 (3) | 0.2105 (13) | 0.0836 (18) | 0.077 (10)* | |
H3D | 0.188 (3) | 0.2916 (13) | 0.131 (2) | 0.109 (13)* | |
H4A | −0.268 (5) | 0.1556 (15) | 0.240 (4) | 0.24 (2)* | |
H4B | −0.264 (2) | 0.2419 (10) | 0.2627 (14) | 0.029 (6)* | |
H5 | 0.027 (2) | 0.3771 (13) | 0.2735 (13) | 0.058 (8)* | |
H8 | 0.306 (3) | 0.4183 (12) | 0.5194 (16) | 0.080 (9)* | |
H12 | 0.031 (3) | 0.1355 (14) | 0.7680 (14) | 0.074 (9)* | |
H13 | 0.075 (3) | −0.0056 (15) | 0.8227 (11) | 0.080 (9)* | |
H14 | 0.291 (3) | 0.0877 (10) | 1.0157 (14) | 0.055 (8)* | |
H9 | 0.069 (2) | 0.5193 (14) | 0.3373 (12) | 0.068 (8)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0335 (12) | 0.0268 (8) | 0.0264 (11) | −0.0020 (9) | −0.0041 (9) | −0.0013 (9) |
C2 | 0.0378 (12) | 0.0273 (11) | 0.0329 (12) | −0.0043 (9) | −0.0143 (9) | 0.0004 (9) |
C3 | 0.0444 (13) | 0.0315 (12) | 0.0316 (12) | −0.0057 (10) | −0.0080 (10) | −0.0037 (9) |
C4 | 0.0362 (13) | 0.0281 (12) | 0.0290 (11) | −0.0001 (9) | −0.0046 (9) | −0.0038 (9) |
B1 | 0.0509 (16) | 0.0244 (13) | 0.0249 (12) | −0.0006 (11) | −0.0041 (9) | 0.0036 (9) |
B2 | 0.0390 (14) | 0.0258 (13) | 0.0238 (12) | 0.0012 (10) | −0.0022 (10) | −0.0037 (9) |
O1 | 0.0373 (9) | 0.0296 (9) | 0.0437 (9) | −0.0029 (8) | 0.0024 (7) | 0.0058 (7) |
O2 | 0.0407 (10) | 0.0381 (10) | 0.0445 (10) | 0.0016 (8) | 0.0026 (8) | 0.0026 (8) |
O3 | 0.0455 (11) | 0.0465 (11) | 0.0371 (10) | −0.0040 (9) | 0.0015 (8) | −0.0044 (8) |
O4 | 0.0386 (9) | 0.0385 (10) | 0.0409 (9) | 0.0039 (8) | 0.0036 (7) | −0.0013 (8) |
O9 | 0.0624 (11) | 0.0236 (8) | 0.0326 (9) | 0.0031 (7) | −0.0205 (8) | −0.0004 (6) |
O5 | 0.0528 (10) | 0.0274 (8) | 0.0323 (9) | 0.0040 (7) | −0.0174 (7) | −0.0022 (6) |
O8 | 0.0639 (11) | 0.0274 (9) | 0.0348 (8) | 0.0053 (7) | −0.0184 (7) | 0.0007 (7) |
O6 | 0.0649 (11) | 0.0272 (8) | 0.0339 (8) | −0.0020 (7) | −0.0210 (7) | 0.0012 (6) |
O10 | 0.0489 (9) | 0.0232 (6) | 0.0302 (8) | 0.0013 (6) | −0.0091 (6) | −0.0009 (6) |
O7 | 0.0532 (10) | 0.0276 (8) | 0.0356 (8) | 0.0011 (7) | −0.0124 (7) | −0.0030 (6) |
O11 | 0.0529 (9) | 0.0273 (8) | 0.0290 (8) | 0.0015 (7) | −0.0122 (7) | −0.0008 (6) |
O12 | 0.0547 (10) | 0.0232 (8) | 0.0294 (8) | 0.0014 (7) | −0.0100 (7) | −0.0007 (6) |
O13 | 0.0660 (11) | 0.0247 (8) | 0.0329 (9) | −0.0023 (7) | −0.0175 (8) | −0.0021 (7) |
O14 | 0.0529 (10) | 0.0267 (9) | 0.0326 (8) | −0.0007 (7) | −0.0132 (7) | −0.0020 (7) |
Na1 | 0.0379 (5) | 0.0293 (5) | 0.0395 (5) | −0.0016 (4) | −0.0062 (4) | −0.0003 (4) |
Na2 | 0.0425 (5) | 0.0421 (5) | 0.0328 (5) | 0.0004 (4) | −0.0077 (4) | −0.0043 (4) |
C1—O6 | 1.258 (2) | O2—H2C | 0.816 (9) |
C1—O10 | 1.259 (2) | O2—H2D | 0.814 (9) |
C1—C2 | 1.511 (2) | O3—Na2i | 2.4161 (19) |
C2—C3 | 1.497 (2) | O3—Na1 | 2.4761 (18) |
C2—H2A | 0.9700 | O3—H3C | 0.822 (9) |
C2—H2B | 0.9700 | O3—H3D | 0.828 (9) |
C3—C4 | 1.513 (2) | O4—Na1 | 2.4059 (17) |
C3—H3A | 0.9700 | O4—Na2i | 2.4419 (17) |
C3—H3B | 0.9700 | O4—H4A | 0.830 (10) |
C4—O7 | 1.247 (2) | O4—H4B | 0.815 (9) |
C4—O11 | 1.273 (2) | O9—H9 | 0.820 (9) |
B1—O9 | 1.345 (2) | O5—Na1 | 2.3474 (15) |
B1—O8 | 1.363 (3) | O5—H5 | 0.826 (9) |
B1—O5 | 1.370 (3) | O8—Na2 | 2.4361 (16) |
B2—O13 | 1.343 (2) | O8—H8 | 0.829 (9) |
B2—O14 | 1.372 (2) | O6—Na1 | 2.3634 (14) |
B2—O12 | 1.374 (3) | O7—Na2 | 2.5533 (15) |
O1—Na1 | 2.3879 (17) | O12—H12 | 0.815 (9) |
O1—Na2 | 2.5044 (17) | O13—H13 | 0.810 (9) |
O1—H1A | 0.836 (9) | O14—H14 | 0.831 (9) |
O1—H1B | 0.845 (9) | Na1—Na2 | 3.6039 (11) |
O2—Na2 | 2.4135 (18) | Na1—Na2i | 3.6483 (11) |
O2—Na1 | 2.5716 (18) | ||
O6—C1—O10 | 124.41 (17) | Na1—O4—H4B | 108.8 (15) |
O6—C1—C2 | 115.38 (16) | Na2i—O4—H4B | 106.2 (14) |
O10—C1—C2 | 120.20 (16) | H4A—O4—H4B | 106 (3) |
C3—C2—C1 | 116.65 (15) | B1—O9—H9 | 117.0 (16) |
C3—C2—H2A | 108.1 | B1—O5—Na1 | 136.87 (13) |
C1—C2—H2A | 108.1 | B1—O5—H5 | 111.9 (15) |
C3—C2—H2B | 108.1 | Na1—O5—H5 | 111.1 (15) |
C1—C2—H2B | 108.1 | B1—O8—Na2 | 136.51 (14) |
H2A—C2—H2B | 107.3 | B1—O8—H8 | 109.7 (17) |
C2—C3—C4 | 113.16 (16) | Na2—O8—H8 | 112.1 (17) |
C2—C3—H3A | 108.9 | C1—O6—Na1 | 129.66 (12) |
C4—C3—H3A | 108.9 | C4—O7—Na2 | 145.98 (12) |
C2—C3—H3B | 108.9 | B2—O12—H12 | 109.2 (17) |
C4—C3—H3B | 108.9 | B2—O13—H13 | 113.8 (17) |
H3A—C3—H3B | 107.8 | B2—O14—H14 | 108.4 (16) |
O7—C4—O11 | 124.39 (17) | O5—Na1—O6 | 174.95 (6) |
O7—C4—C3 | 120.54 (17) | O5—Na1—O1 | 85.76 (6) |
O11—C4—C3 | 115.07 (16) | O6—Na1—O1 | 94.34 (6) |
O9—B1—O8 | 120.64 (19) | O5—Na1—O4 | 90.03 (6) |
O9—B1—O5 | 123.06 (19) | O6—Na1—O4 | 89.94 (6) |
O8—B1—O5 | 116.30 (19) | O1—Na1—O4 | 175.69 (7) |
O13—B2—O14 | 120.48 (18) | O5—Na1—O3 | 77.42 (6) |
O13—B2—O12 | 124.03 (18) | O6—Na1—O3 | 107.58 (6) |
O14—B2—O12 | 115.49 (18) | O1—Na1—O3 | 95.73 (6) |
Na1—O1—Na2 | 94.86 (6) | O4—Na1—O3 | 82.44 (6) |
Na1—O1—H1A | 115.2 (18) | O5—Na1—O2 | 76.67 (6) |
Na2—O1—H1A | 98.8 (18) | O6—Na1—O2 | 98.29 (6) |
Na1—O1—H1B | 120 (2) | O1—Na1—O2 | 85.73 (6) |
Na2—O1—H1B | 132 (2) | O4—Na1—O2 | 94.20 (6) |
H1A—O1—H1B | 95 (2) | O3—Na1—O2 | 153.87 (7) |
Na2—O2—Na1 | 92.54 (6) | O2—Na2—O3ii | 176.13 (7) |
Na2—O2—H2C | 124.9 (18) | O2—Na2—O8 | 79.06 (6) |
Na1—O2—H2C | 104.8 (17) | O3ii—Na2—O8 | 97.25 (6) |
Na2—O2—H2D | 105 (2) | O2—Na2—O4ii | 95.68 (6) |
Na1—O2—H2D | 136 (2) | O3ii—Na2—O4ii | 82.95 (6) |
H2C—O2—H2D | 97 (2) | O8—Na2—O4ii | 87.86 (6) |
Na2i—O3—Na1 | 96.44 (6) | O2—Na2—O1 | 86.70 (6) |
Na2i—O3—H3C | 109.1 (18) | O3ii—Na2—O1 | 93.80 (6) |
Na1—O3—H3C | 115.1 (19) | O8—Na2—O1 | 79.30 (6) |
Na2i—O3—H3D | 121 (2) | O4ii—Na2—O1 | 166.28 (7) |
Na1—O3—H3D | 105 (2) | O2—Na2—O7 | 103.41 (6) |
H3C—O3—H3D | 110 (3) | O3ii—Na2—O7 | 80.21 (6) |
Na1—O4—Na2i | 97.63 (6) | O8—Na2—O7 | 176.09 (6) |
Na1—O4—H4A | 111 (3) | O4ii—Na2—O7 | 88.87 (6) |
Na2i—O4—H4A | 127 (3) | O1—Na2—O7 | 103.76 (5) |
O6—C1—C2—C3 | 177.20 (18) | Na2i—O4—Na1—O2 | 148.34 (6) |
O10—C1—C2—C3 | −1.7 (3) | Na2i—O3—Na1—O5 | −86.09 (6) |
C1—C2—C3—C4 | 179.70 (17) | Na2i—O3—Na1—O6 | 93.17 (7) |
C2—C3—C4—O7 | 3.1 (3) | Na2i—O3—Na1—O1 | −170.43 (7) |
C2—C3—C4—O11 | −176.34 (17) | Na2i—O3—Na1—O4 | 5.64 (6) |
O9—B1—O5—Na1 | −174.98 (14) | Na2i—O3—Na1—O2 | −78.46 (15) |
O8—B1—O5—Na1 | 4.3 (3) | Na2—O2—Na1—O5 | −83.43 (6) |
O9—B1—O8—Na2 | 162.69 (15) | Na2—O2—Na1—O6 | 96.98 (6) |
O5—B1—O8—Na2 | −16.6 (3) | Na2—O2—Na1—O1 | 3.22 (6) |
O10—C1—O6—Na1 | 179.34 (13) | Na2—O2—Na1—O4 | −172.46 (7) |
C2—C1—O6—Na1 | 0.5 (3) | Na2—O2—Na1—O3 | −91.08 (14) |
O11—C4—O7—Na2 | 175.26 (14) | Na1—O2—Na2—O8 | 76.67 (6) |
C3—C4—O7—Na2 | −4.1 (4) | Na1—O2—Na2—O4ii | 163.38 (6) |
B1—O5—Na1—O1 | −39.8 (2) | Na1—O2—Na2—O1 | −3.06 (6) |
B1—O5—Na1—O4 | 141.1 (2) | Na1—O2—Na2—O7 | −106.42 (6) |
B1—O5—Na1—O3 | −136.7 (2) | B1—O8—Na2—O2 | −31.8 (2) |
B1—O5—Na1—O2 | 46.8 (2) | B1—O8—Na2—O3ii | 149.4 (2) |
C1—O6—Na1—O1 | 43.80 (18) | B1—O8—Na2—O4ii | −128.0 (2) |
C1—O6—Na1—O4 | −136.74 (17) | B1—O8—Na2—O1 | 56.9 (2) |
C1—O6—Na1—O3 | 141.21 (17) | Na1—O1—Na2—O2 | 3.31 (6) |
C1—O6—Na1—O2 | −42.50 (18) | Na1—O1—Na2—O3ii | −172.84 (6) |
Na2—O1—Na1—O5 | 73.82 (6) | Na1—O1—Na2—O8 | −76.18 (6) |
Na2—O1—Na1—O6 | −101.12 (6) | Na1—O1—Na2—O4ii | −97.1 (3) |
Na2—O1—Na1—O3 | 150.70 (6) | Na1—O1—Na2—O7 | 106.31 (6) |
Na2—O1—Na1—O2 | −3.11 (6) | C4—O7—Na2—O2 | 51.3 (2) |
Na2i—O4—Na1—O5 | 71.71 (6) | C4—O7—Na2—O3ii | −130.1 (2) |
Na2i—O4—Na1—O6 | −113.35 (6) | C4—O7—Na2—O4ii | 146.9 (2) |
Na2i—O4—Na1—O3 | −5.60 (6) | C4—O7—Na2—O1 | −38.5 (2) |
Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) x+1/2, −y+1/2, z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O12iii | 0.84 (1) | 2.01 (1) | 2.825 (2) | 166 (2) |
O1—H1B···O11iv | 0.85 (1) | 2.00 (1) | 2.825 (2) | 164 (3) |
O2—H2C···O14i | 0.82 (1) | 2.23 (1) | 3.045 (2) | 176 (2) |
O2—H2D···O10v | 0.81 (1) | 2.01 (1) | 2.822 (2) | 175 (3) |
O3—H3C···O14vi | 0.82 (1) | 2.02 (1) | 2.840 (2) | 173 (3) |
O3—H3D···O10vii | 0.83 (1) | 2.21 (1) | 3.035 (2) | 172 (3) |
O4—H4A···O11v | 0.83 (1) | 2.12 (2) | 2.923 (2) | 164 (4) |
O4—H4B···O12i | 0.82 (1) | 2.01 (1) | 2.818 (2) | 169 (2) |
O5—H5···O7i | 0.83 (1) | 1.87 (1) | 2.6888 (18) | 173 (2) |
O8—H8···O13viii | 0.83 (1) | 1.89 (1) | 2.711 (2) | 174 (2) |
O9—H9···O11i | 0.82 (1) | 1.79 (1) | 2.6044 (18) | 176 (2) |
O12—H12···O10v | 0.82 (1) | 1.83 (1) | 2.6261 (18) | 167 (2) |
O13—H13···O6v | 0.81 (1) | 1.81 (1) | 2.6113 (19) | 172 (3) |
O14—H14···O9ix | 0.83 (1) | 1.81 (1) | 2.6384 (19) | 175 (2) |
Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (iii) x+1/2, −y+1/2, z−1/2; (iv) −x+1, −y, −z+1; (v) −x, −y, −z+1; (vi) x, y, z−1; (vii) −x+1/2, y+1/2, −z+1/2; (viii) −x+1/2, y+1/2, −z+3/2; (ix) −x+1/2, y−1/2, −z+3/2. |
Acknowledgements
The authors acknowledge the SAIF, IIT, Madras, for the data collection.
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