Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807025299/ng2270sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807025299/ng2270Isup2.hkl |
CCDC reference: 654722
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.024
- wR factor = 0.062
- Data-to-parameter ratio = 16.7
checkCIF/PLATON results
No syntax errors found Datablock: I
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT480_ALERT_4_C Long H...A H-Bond Reported H12 .. S1 .. 2.99 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C26 H24 Cl2 N2 O8 S2 Zn1 Atom count from _chemical_formula_moiety: REFLT03_ALERT_4_G 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. From the CIF: _diffrn_reflns_theta_max 27.45 From the CIF: _reflns_number_total 3142 Count of symmetry unique reflns 1771 Completeness (_total/calc) 177.41% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1371 Fraction of Friedel pairs measured 0.774 Are heavy atom types Z>Si present yes PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero. 0.02 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Zn1 (2) 1.89 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
For the isostructural cobalt compound, see (Hou et al. 2007b). For related literature, see: Hou et al. (2007a); Rigaku (1998); Molecular Structure Corporation & Rigaku (2002); Sheldrick (1997a, 1997b); Nobles & Thompson (1965).
(4-Chlorophenylsulfanyl)acetic acid was prepared by the nucleophilic reaction of chloroacetic acid and 4-chlorothiophenol under basic conditions. It was then oxidized using 30% aqueous hydrogen peroxide in acetic anhydride solution to produce 4-chlorophenylsulfinyl acetic acid (Nobles & Thompson, 1965). Zinc nitrate hexahydrate (0.592 g, 2 mmol), 4,4'-bipyridine (0.312 g, 2 mmol) and 4-chlorophenylsulfinyl acetic acid (0.437 g, 2 mmol) were dissolved in water and the pH was adjusted to 6 with 0.01 M sodium hydroxide; colorless crystals separated from the filtered solution after several days.
H atoms bound to C atoms were placed in calculated positions and treated as riding on their parent atoms, with C—H = 0.93 Å (aromatic C) or C—H = 0.97 Å (methylene C), and with Uiso(H) = 1.2Ueq(C). Water H atoms were initially located in a difference Fourier map but they were treated as riding on their parent atoms with O—H = 0.85 Å and with Uiso(H) = 1.5Ueq(O).
The Flack parameter was refined from 1371 Friedel pairs.
Recently, we reported the crystal structure of diaquabis[(4-nitrophenylsulfinylacetato)(4,4'-bipyridine)zinc (Hou et al. 2007a). We also reportedthat of diaquabis[(4-chlorophenylsulfinylacetato)(4,4'-bipyridine)cobalt (Hou et al. 2007b); this paper reports the isostructural zinc compound.
The title compound has the zinc bis(4-chlorophenylsulfinylacetate) bridged by 4,4'-bipyridine into a linear chain (Fig. 1). The ZnII atom shows an all trans octahedral coordination. The chains are connected into a three dimensional network via intermolecular O—H···O hydrogen bonds(Table 1), (Fig. 2).
For the isostructural cobalt compound, see (Hou et al. 2007b). For related literature, see: Hou et al. (2007a); Rigaku (1998); Molecular Structure Corporation & Rigaku (2002); Sheldrick (1997a, 1997b); Nobles & Thompson (1965).
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Molecular Structure Corporation &Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXL97.
[Zn(C8H6ClO3S)2(C10H8N2)(H2O)2] | F(000) = 2832 |
Mr = 692.86 | Dx = 1.558 Mg m−3 |
Orthorhombic, Fdd2 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: F 2 -2d | Cell parameters from 12841 reflections |
a = 20.194 (5) Å | θ = 6.3–54.9° |
b = 25.528 (8) Å | µ = 1.20 mm−1 |
c = 11.458 (6) Å | T = 293 K |
V = 5907 (4) Å3 | Block, colorless |
Z = 8 | 0.27 × 0.25 × 0.19 mm |
Rigaku R-AXIS RAPID diffractometer | 3142 independent reflections |
Radiation source: fine-focus sealed tube | 2962 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
ω scans | θmax = 27.5°, θmin = 3.2° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −26→26 |
Tmin = 0.738, Tmax = 0.804 | k = −33→31 |
14000 measured reflections | l = −14→12 |
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)] = 0.024 | H-atom parameters constrained |
wR(F2) = 0.062 | w = 1/[σ2(Fo2) + (0.0385P)2 + 0.7396P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
3142 reflections | Δρmax = 0.28 e Å−3 |
188 parameters | Δρmin = −0.17 e Å−3 |
1 restraint | Absolute structure: Flack (1983), from 1371 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.017 (8) |
[Zn(C8H6ClO3S)2(C10H8N2)(H2O)2] | V = 5907 (4) Å3 |
Mr = 692.86 | Z = 8 |
Orthorhombic, Fdd2 | Mo Kα radiation |
a = 20.194 (5) Å | µ = 1.20 mm−1 |
b = 25.528 (8) Å | T = 293 K |
c = 11.458 (6) Å | 0.27 × 0.25 × 0.19 mm |
Rigaku R-AXIS RAPID diffractometer | 3142 independent reflections |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | 2962 reflections with I > 2σ(I) |
Tmin = 0.738, Tmax = 0.804 | Rint = 0.024 |
14000 measured reflections |
R[F2 > 2σ(F2)] = 0.024 | H-atom parameters constrained |
wR(F2) = 0.062 | Δρmax = 0.28 e Å−3 |
S = 1.06 | Δρmin = −0.17 e Å−3 |
3142 reflections | Absolute structure: Flack (1983), from 1371 Friedel pairs |
188 parameters | Absolute structure parameter: 0.017 (8) |
1 restraint |
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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.02754 (11) | 0.72498 (7) | 0.2397 (2) | 0.0334 (5) | |
C2 | 0.06452 (12) | 0.70605 (8) | 0.1464 (2) | 0.0413 (5) | |
H1 | 0.0606 | 0.7211 | 0.0729 | 0.050* | |
C3 | 0.10706 (13) | 0.66457 (8) | 0.1647 (2) | 0.0487 (6) | |
H2 | 0.1336 | 0.6521 | 0.1045 | 0.058* | |
C4 | 0.10952 (13) | 0.64206 (9) | 0.2733 (3) | 0.0505 (6) | |
C5 | 0.07313 (15) | 0.66025 (11) | 0.3662 (3) | 0.0561 (7) | |
H3 | 0.0760 | 0.6444 | 0.4391 | 0.067* | |
C6 | 0.03208 (14) | 0.70286 (10) | 0.3482 (2) | 0.0485 (6) | |
H4 | 0.0076 | 0.7165 | 0.4099 | 0.058* | |
C7 | 0.02983 (10) | 0.82874 (7) | 0.1969 (2) | 0.0374 (4) | |
H5 | 0.0576 | 0.8306 | 0.2658 | 0.045* | |
H6 | 0.0579 | 0.8213 | 0.1302 | 0.045* | |
C8 | −0.00572 (11) | 0.88119 (7) | 0.17876 (17) | 0.0337 (5) | |
C9 | 0.01985 (13) | 1.04164 (8) | 0.4480 (2) | 0.0437 (5) | |
H7 | 0.0347 | 1.0708 | 0.4071 | 0.052* | |
C10 | 0.01934 (16) | 1.04353 (10) | 0.5687 (2) | 0.0489 (6) | |
H8 | 0.0319 | 1.0739 | 0.6075 | 0.059* | |
C11 | 0.0000 | 1.0000 | 0.6309 (3) | 0.0347 (8) | |
C12 | 0.0000 | 1.0000 | 0.7607 (3) | 0.0380 (8) | |
C13 | 0.03379 (13) | 0.96210 (9) | 0.8246 (2) | 0.0416 (5) | |
H9 | 0.0567 | 0.9357 | 0.7861 | 0.050* | |
C14 | 0.03333 (11) | 0.96369 (8) | 0.9447 (2) | 0.0405 (5) | |
H10 | 0.0572 | 0.9384 | 0.9852 | 0.049* | |
Cl1 | 0.16118 (5) | 0.58797 (3) | 0.29340 (12) | 0.0958 (3) | |
N1 | 0.0000 | 1.0000 | 0.3880 (2) | 0.0313 (6) | |
N2 | 0.0000 | 1.0000 | 1.0064 (2) | 0.0342 (6) | |
O1 | −0.06247 (10) | 0.78794 (6) | 0.32997 (18) | 0.0598 (5) | |
O2 | −0.06317 (9) | 0.88029 (6) | 0.14055 (18) | 0.0539 (5) | |
O3 | 0.02837 (7) | 0.92075 (5) | 0.20348 (13) | 0.0352 (3) | |
O4 | 0.10101 (7) | 1.02337 (5) | 0.19763 (13) | 0.0378 (3) | |
H12 | 0.1242 | 1.0061 | 0.1491 | 0.057* | |
H11 | 0.0997 | 1.0558 | 0.1805 | 0.057* | |
S1 | −0.03021 (3) | 0.777363 (17) | 0.21386 (5) | 0.03840 (13) | |
Zn1 | 0.0000 | 1.0000 | 0.198249 (18) | 0.02787 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0359 (11) | 0.0260 (8) | 0.0384 (13) | −0.0028 (7) | 0.0043 (8) | 0.0004 (8) |
C2 | 0.0475 (13) | 0.0375 (10) | 0.0390 (11) | 0.0028 (9) | 0.0112 (9) | 0.0060 (9) |
C3 | 0.0496 (14) | 0.0409 (11) | 0.0557 (14) | 0.0050 (10) | 0.0141 (11) | −0.0017 (11) |
C4 | 0.0435 (13) | 0.0381 (11) | 0.0700 (17) | 0.0048 (10) | −0.0043 (11) | 0.0100 (11) |
C5 | 0.0664 (18) | 0.0572 (14) | 0.0446 (14) | 0.0015 (13) | 0.0001 (12) | 0.0200 (12) |
C6 | 0.0589 (15) | 0.0509 (13) | 0.0359 (12) | 0.0054 (11) | 0.0088 (10) | 0.0043 (11) |
C7 | 0.0373 (10) | 0.0271 (8) | 0.0478 (12) | −0.0029 (7) | 0.0039 (10) | −0.0011 (9) |
C8 | 0.0440 (12) | 0.0287 (8) | 0.0282 (14) | 0.0033 (8) | 0.0010 (9) | −0.0018 (8) |
C9 | 0.0696 (15) | 0.0359 (10) | 0.0255 (11) | −0.0108 (10) | −0.0049 (10) | 0.0047 (9) |
C10 | 0.0792 (18) | 0.0401 (12) | 0.0274 (12) | −0.0121 (12) | −0.0103 (11) | −0.0014 (10) |
C11 | 0.046 (2) | 0.0390 (19) | 0.0190 (18) | 0.0008 (12) | 0.000 | 0.000 |
C12 | 0.045 (2) | 0.043 (2) | 0.027 (2) | −0.0058 (13) | 0.000 | 0.000 |
C13 | 0.0551 (14) | 0.0442 (12) | 0.0255 (11) | 0.0101 (10) | 0.0047 (9) | −0.0012 (9) |
C14 | 0.0498 (13) | 0.0422 (11) | 0.0295 (12) | 0.0099 (9) | 0.0011 (10) | 0.0037 (9) |
Cl1 | 0.0835 (6) | 0.0675 (5) | 0.1364 (9) | 0.0378 (5) | −0.0058 (6) | 0.0273 (5) |
N1 | 0.0389 (16) | 0.0346 (14) | 0.0204 (15) | 0.0012 (9) | 0.000 | 0.000 |
N2 | 0.0429 (17) | 0.0363 (15) | 0.0233 (15) | −0.0023 (10) | 0.000 | 0.000 |
O1 | 0.0569 (11) | 0.0459 (9) | 0.0766 (13) | 0.0038 (8) | 0.0336 (10) | −0.0001 (9) |
O2 | 0.0546 (11) | 0.0341 (7) | 0.0729 (12) | 0.0044 (7) | −0.0229 (9) | −0.0095 (8) |
O3 | 0.0453 (8) | 0.0272 (6) | 0.0333 (8) | 0.0002 (5) | −0.0010 (7) | −0.0007 (6) |
O4 | 0.0391 (8) | 0.0364 (6) | 0.0380 (8) | 0.0041 (6) | 0.0044 (6) | 0.0040 (6) |
S1 | 0.0353 (3) | 0.0278 (2) | 0.0521 (3) | −0.00156 (18) | 0.0019 (2) | −0.0024 (2) |
Zn1 | 0.03723 (16) | 0.02579 (13) | 0.02058 (13) | 0.00031 (13) | 0.000 | 0.000 |
C1—C6 | 1.369 (3) | C10—H8 | 0.9300 |
C1—C2 | 1.390 (3) | C11—C10i | 1.376 (3) |
C1—S1 | 1.799 (2) | C11—C12 | 1.487 (3) |
C2—C3 | 1.380 (3) | C12—C13i | 1.392 (3) |
C2—H1 | 0.9300 | C12—C13 | 1.392 (3) |
C3—C4 | 1.371 (4) | C13—C14 | 1.377 (3) |
C3—H2 | 0.9300 | C13—H9 | 0.9300 |
C4—C5 | 1.374 (4) | C14—N2 | 1.346 (3) |
C4—Cl1 | 1.746 (2) | C14—H10 | 0.9300 |
C5—C6 | 1.383 (4) | N1—C9i | 1.328 (3) |
C5—H3 | 0.9300 | N1—Zn1 | 2.174 (3) |
C6—H4 | 0.9300 | N2—C14i | 1.346 (3) |
C7—C8 | 1.533 (3) | N2—Zn1ii | 2.198 (3) |
C7—S1 | 1.797 (2) | O1—S1 | 1.5057 (19) |
C7—H5 | 0.9700 | O3—Zn1 | 2.1036 (14) |
C7—H6 | 0.9700 | O4—Zn1 | 2.1254 (15) |
C8—O2 | 1.240 (3) | O4—H12 | 0.8499 |
C8—O3 | 1.255 (2) | O4—H11 | 0.8500 |
C9—N1 | 1.328 (3) | Zn1—O3i | 2.1036 (14) |
C9—C10 | 1.385 (4) | Zn1—O4i | 2.1254 (15) |
C9—H7 | 0.9300 | Zn1—N2iii | 2.198 (3) |
C10—C11 | 1.376 (3) | ||
C6—C1—C2 | 121.2 (2) | C13i—C12—C11 | 121.74 (16) |
C6—C1—S1 | 119.95 (18) | C13—C12—C11 | 121.74 (16) |
C2—C1—S1 | 118.72 (18) | C14—C13—C12 | 120.1 (2) |
C3—C2—C1 | 119.0 (2) | C14—C13—H9 | 119.9 |
C3—C2—H1 | 120.5 | C12—C13—H9 | 119.9 |
C1—C2—H1 | 120.5 | N2—C14—C13 | 123.3 (2) |
C4—C3—C2 | 118.8 (2) | N2—C14—H10 | 118.4 |
C4—C3—H2 | 120.6 | C13—C14—H10 | 118.4 |
C2—C3—H2 | 120.6 | C9—N1—C9i | 117.6 (3) |
C3—C4—C5 | 122.8 (2) | C9—N1—Zn1 | 121.18 (14) |
C3—C4—Cl1 | 118.2 (2) | C9i—N1—Zn1 | 121.18 (14) |
C5—C4—Cl1 | 119.0 (2) | C14i—N2—C14 | 116.6 (3) |
C4—C5—C6 | 118.1 (2) | C14i—N2—Zn1ii | 121.68 (14) |
C4—C5—H3 | 121.0 | C14—N2—Zn1ii | 121.68 (14) |
C6—C5—H3 | 121.0 | C8—O3—Zn1 | 128.19 (13) |
C1—C6—C5 | 120.0 (2) | Zn1—O4—H12 | 112.7 |
C1—C6—H4 | 120.0 | Zn1—O4—H11 | 104.1 |
C5—C6—H4 | 120.0 | H12—O4—H11 | 111.7 |
C8—C7—S1 | 109.64 (15) | O1—S1—C7 | 104.88 (11) |
C8—C7—H5 | 109.7 | O1—S1—C1 | 105.59 (11) |
S1—C7—H5 | 109.7 | C7—S1—C1 | 97.06 (10) |
C8—C7—H6 | 109.7 | O3i—Zn1—O3 | 176.74 (8) |
S1—C7—H6 | 109.7 | O3i—Zn1—O4 | 89.52 (6) |
H5—C7—H6 | 108.2 | O3—Zn1—O4 | 90.50 (6) |
O2—C8—O3 | 127.44 (18) | O3i—Zn1—O4i | 90.50 (6) |
O2—C8—C7 | 118.01 (18) | O3—Zn1—O4i | 89.52 (6) |
O3—C8—C7 | 114.54 (18) | O4—Zn1—O4i | 179.62 (8) |
N1—C9—C10 | 122.9 (2) | O3i—Zn1—N1 | 88.37 (4) |
N1—C9—H7 | 118.6 | O3—Zn1—N1 | 88.37 (4) |
C10—C9—H7 | 118.6 | O4—Zn1—N1 | 90.19 (4) |
C11—C10—C9 | 119.4 (2) | O4i—Zn1—N1 | 90.19 (4) |
C11—C10—H8 | 120.3 | O3i—Zn1—N2iii | 91.63 (4) |
C9—C10—H8 | 120.3 | O3—Zn1—N2iii | 91.63 (4) |
C10—C11—C10i | 117.7 (3) | O4—Zn1—N2iii | 89.81 (4) |
C10—C11—C12 | 121.16 (16) | O4i—Zn1—N2iii | 89.81 (4) |
C10i—C11—C12 | 121.16 (16) | N1—Zn1—N2iii | 180.000 (1) |
C13i—C12—C13 | 116.5 (3) |
Symmetry codes: (i) −x, −y+2, z; (ii) x, y, z+1; (iii) x, y, z−1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O4—H12···O1iv | 0.85 | 1.88 | 2.706 (2) | 164 |
O4—H12···S1iv | 0.85 | 2.99 | 3.8217 (18) | 165 |
O4—H11···O2i | 0.85 | 1.85 | 2.657 (2) | 158 |
Symmetry codes: (i) −x, −y+2, z; (iv) x+1/4, −y+7/4, z−1/4. |
Experimental details
Crystal data | |
Chemical formula | [Zn(C8H6ClO3S)2(C10H8N2)(H2O)2] |
Mr | 692.86 |
Crystal system, space group | Orthorhombic, Fdd2 |
Temperature (K) | 293 |
a, b, c (Å) | 20.194 (5), 25.528 (8), 11.458 (6) |
V (Å3) | 5907 (4) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 1.20 |
Crystal size (mm) | 0.27 × 0.25 × 0.19 |
Data collection | |
Diffractometer | Rigaku R-AXIS RAPID |
Absorption correction | Multi-scan (ABSCOR; Higashi, 1995) |
Tmin, Tmax | 0.738, 0.804 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 14000, 3142, 2962 |
Rint | 0.024 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.024, 0.062, 1.06 |
No. of reflections | 3142 |
No. of parameters | 188 |
No. of restraints | 1 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.28, −0.17 |
Absolute structure | Flack (1983), from 1371 Friedel pairs |
Absolute structure parameter | 0.017 (8) |
Computer programs: RAPID-AUTO (Rigaku, 1998), RAPID-AUTO, CrystalStructure (Molecular Structure Corporation &Rigaku, 2002), SHELXS97 (Sheldrick, 1997a), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b), SHELXL97.
D—H···A | D—H | H···A | D···A | D—H···A |
O4—H12···O1i | 0.85 | 1.88 | 2.706 (2) | 164.0 |
O4—H12···S1i | 0.85 | 2.99 | 3.8217 (18) | 165.3 |
O4—H11···O2ii | 0.85 | 1.85 | 2.657 (2) | 158.1 |
Symmetry codes: (i) x+1/4, −y+7/4, z−1/4; (ii) −x, −y+2, z. |
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Recently, we reported the crystal structure of diaquabis[(4-nitrophenylsulfinylacetato)(4,4'-bipyridine)zinc (Hou et al. 2007a). We also reportedthat of diaquabis[(4-chlorophenylsulfinylacetato)(4,4'-bipyridine)cobalt (Hou et al. 2007b); this paper reports the isostructural zinc compound.
The title compound has the zinc bis(4-chlorophenylsulfinylacetate) bridged by 4,4'-bipyridine into a linear chain (Fig. 1). The ZnII atom shows an all trans octahedral coordination. The chains are connected into a three dimensional network via intermolecular O—H···O hydrogen bonds(Table 1), (Fig. 2).