Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate]

Bouhali, Amira; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Bataille, Thierry

doi:10.1107/s1600536811028704

Cited by 8 publications

(3 citation statements)

References 6 publications

(4 reference statements)

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“…Squaric acid and chloranilic acid, however, exhibited selective affinity toward Sr 2+ , without appreciable crystallization with Cs + . The CP formed with squaric acid and Sr 2+ (denoted as SUM-11, SUM = Sichuan University Materials, CCDC depository number 2114923) is similar to a previously reported compound, while a new CP formed with chloranilic acid and Sr 2+ (denoted as SUM-12, CCDC depository number 2114922). The two CPs were studied by crystallography (Figure a, Figures S6–S11, and Tables S6 and S7).…”

Section: Resultssupporting

confidence: 77%

Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr

Zhang

Cheng

Xiao

et al. 2022

ACS Appl. Mater. Interfaces

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Separation of Cs/Sr is one of many coordination-chemistry-centered processes in the grand scheme of spent nuclear fuel reprocessing, a critical link for a sustainable nuclear energy industry. To deploy a crystallizing Cs/Sr separation technology, we planned to systematically screen and identify candidate ligands that can efficiently and selectively bind to Sr2+ and form coordination polymers. Therefore, we mined the Cambridge Structural Database for characteristic structural information and developed a machine-learning-guided methodology for ligand evaluation. The optimized machine-learning model, correlating the molecular structures of the ligands with the predicted coordinative properties, generated a ranking list of potential compounds for Cs/Sr selective crystallization. The Sr2+ sequestration capability and selectivity over Cs+ of the promising ligands identified (squaric acid and chloranilic acid) were subsequently confirmed experimentally, with commendable performances, corroborating the artificial-intelligence-guided strategy.

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Section: Resultssupporting

confidence: 77%

Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr

Zhang

Cheng

Xiao

et al. 2022

ACS Appl. Mater. Interfaces

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“…2002) have already been published. Recently, we reported the crystal structures of a hemihydrate barium strontium hydrogen squarate (Trifa et al 2011) and strontium hydrogen squarate (Bouhali et al 2011). This paper describes the synthesis and crystal structure of the title compound, (I).…”

Section: Tablementioning

confidence: 99%

Poly[[pentaaquabis(μ₃-hydrogen squarato)barium] monohydrate]

Trifa¹,

Bouhali²,

Bouacida³

et al. 2013

Acta Cryst E

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The crystal structure of the title compound, {[Ba(C4HO4)2(H2O)5]·H2O}n, consists of discrete double chains propagating along [010]. The chains are formed by BaII ions linked by bridging hydrogen squarate ligands in a trans-bis-monodentate mode. In addition, the bridging hydrogen squarate ligands connect the chains into a ladder structure via a third coordinating O atom. The remaining coordination sites are occupied by five aqua ligands and a second mondendate hydrogen squarate ligand, forming a slightly distorted tricapped trigonal–prismatic geometry. O—H⋯O hydrogen bonds link the chains and solvent water molecules into a three-dimensional network.

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“…Poly[[-aqua-tetraaquabis(-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate], synthesized by the hydrothermal method, has also been studied. The crystal structure shows the coordination number nine with monocapped square-antiprismatic geometry and the Sr 2+ ion is coordinated via three monodentate hydrogen squarate anions and six water molecules in the complex (Bouhali et al, 2011).…”

Section: Introductionmentioning

confidence: 99%

New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and in vitro cytotoxicity studies

Vadhana¹,

Parveen²,

Ushadevi³

et al. 2019

Acta Crystallogr C

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A new set of differently hydrated barium and strontium squarates, namely poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium] monohydrate], {[Ba(C4O4)(H2O)3]·H2O} n (1), poly[[diaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)strontium] monohydrate], {[Sr(C4O4)(H2O)2]·H2O} n (2), and poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium/strontium(0.85/0.15)] monohydrate], {[Ba0.85Sr0.15(C4O4)(H2O)3]·H2O} n (3), is reported. The study of their crystal structures indicates that all the complexes crystallize in the triclinic space group P\overline{1}. Complexes 1 and 3 have a rare combination of squarate units coordinated through monodentate O atoms to two different metal atoms and through two bidentate O atoms to three different metal atoms. Furthermore, they have three coordinated water molecules to give a coordination number of nine. The squarate ligands in complex 2 exhibit two different coordination modes: (i) monodentate O atoms coordinated to four different Sr atoms and (ii) two monodentate O atoms coordinated to two different metal atoms with the other two O atoms bidentate to four different Sr atoms. All the compounds decompose to give the respective carbonates when heated to 800 °C, as evidenced by thermogravimetry/differential thermal analysis (TG-DTA), which are clusters of nanoparticles. Complexes 1 and 3 show additional endothermic peaks at 811 and 820 °C, respectively, indicating the phase transition of BaCO3 from an orthorhombic (α-Pmcn) to a trigonal phase (β-R3m). All three complexes have significant DNA-binding constants, ranging from 2.45 × 104 to 9.41 × 104 M −1 against EB-CT (ethidium bromide–calf thymus) DNA and protein binding constants ranging from 1.1 × 105 to 8.6 × 105 with bovine serum albumin. The in vitro cytotoxicity of the complexes is indicated by the IC50 values, which range from 128.8 to 261.3 µg ml−1. Complex 3 shows better BSA binding, antioxidant activity against the DPPH radical and cytotoxicity than complexes 1 and 2.

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Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate]

Cited by 8 publications

References 6 publications

Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr

Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr

Poly[[pentaaquabis(μ₃-hydrogen squarato)barium] monohydrate]

New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and in vitro cytotoxicity studies

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Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate]

Cited by 8 publications

References 6 publications

Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr

Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr

Poly[[pentaaquabis(μ3-hydrogen squarato)barium] monohydrate]

New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and in vitro cytotoxicity studies

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Poly[[pentaaquabis(μ₃-hydrogen squarato)barium] monohydrate]