The crystal structure of acalabrutinib dihydrate Form III has been refined using synchrotron X-ra... more The crystal structure of acalabrutinib dihydrate Form III has been refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Acalabrutinib dihydrate Form III crystallizes in space group P2 1 (#4) with a = 8.38117(5), b = 21.16085(14), c = 14.12494 (16) Å, β = 94.5343(6)°, V = 2497.256(20) Å 3 , and Z = 4 (Z ′ = 2) at 295 K. The crystal structure consists of herringbone layers parallel to the ac-plane. Hydrogen bonds between the acalabrutinib and water molecules generate a three-dimensional framework. Each water molecule acts as a donor in two hydrogen bonds and as an acceptor in at least one hydrogen bond. Amino groups and pyridine N atoms link the acalabrutinib molecules into dimers. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of ribociclib hydrogen succinate (commonly referred to as ribociclib succin... more The crystal structure of ribociclib hydrogen succinate (commonly referred to as ribociclib succinate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ribociclib hydrogen succinate crystallizes in space group P-1
The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-... more The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Alectinib hydrochloride crystallizes in space group P2 1 /n (#14
The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder di... more The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nicarbazin is a co-crystal of 4,4 ′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) molecules. Nicarbazin crystallizes in space group P-1 (#2) with a = 6.90659(8), b = 12.0794(4), c = 13.5040(7) Å, α = 115.5709(11), β = 102.3658(6), γ = 91.9270(4)°, V = 982.466(5) Å 3 , and Z = 2. The DNC and HDP molecules are linked by two strong N-H⋯O and N-H⋯N hydrogen bonds, and the HDP molecules are linked into centrosymmetric dimers by another N-H⋯O hydrogen bond. These strong hydrogen bonds link the molecules into layers parallel to the ab-plane and parallel stacking of both DNC and HDP molecules is prominent in the structure. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
A model for the crystal structure of carbadox has been generated and refined using synchrotron X-... more A model for the crystal structure of carbadox has been generated and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Carbadox crystallizes in space group P2 1 (#4) with a = 13.8155(3), b = 21.4662(1), c = 16.3297(3) Å, β = 110.0931(7)°, V = 4548.10(3) Å 3 , and Z = 16. The crystal structure is characterized by approximately parallel stacking of the eight independent carbadox molecules parallel to the bc-plane. There are two different molecular configurations of the eight carbadox molecules; five are in the lower-energy configuration and three are in a ∼10% higher-energy configuration. This arrangement likely achieves the lowestenergy crystalline packing via hydrogen bonding. Hydrogen bonds link the molecules both within and between the planes. Each of the amino groups forms a N-H⋯O hydrogen bond to an oxygen atom of the 1,4-dioxidoquinoxaline ring system of another molecule. The result is four pairs of hydrogen-bonded molecules, which form rings with graph set R2,2(14). Variation in specimen preparation can affect the preferred orientation of particles considerably. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron ... more The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ractopamine hydrochloride crystallizes in space group Pbca (#61) with a = 38.5871(49), b = 10.7691(3), c = 8.4003(2) Å, V = 3490.75(41) Å 3 , and Z = 8. The ractopamine cation contains two chiral centers, and the sample consists of a mixture of the S,S/R,R/S,R and R,S forms. Models for the two diastereomers S,S and S,R were refined, and yielded equivalent residuals, but the S,R form is significantly lower in energy. The crystal structure consists of layers of molecules parallel to the bc-plane. In each structure one of the H atoms on the protonated N atom acts as a donor in a strong discrete N-H⋯Cl hydrogen bond. Hydroxyl groups act as donors in O-H⋯Cl and O-H⋯O hydrogen bonds. Both the classical and C-H⋯Cl and C-H⋯O hydrogen bonds differ between the forms, helping to explain the large microstrain observed for the sample. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchr... more The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Anthraquinone-2-carboxylic acid crystallizes in space group P-1 (#2) with a = 3.7942(2), b = 13.266(5), c = 22.835(15) Å, α = 73.355(30), β = 89.486(6), γ = 86.061(1)°, V = 1098.50(7) Å 3 , and Z = 4. The crystal structure contains two independent molecules of anthraquinone-2-carboxylic acid. Although the expected hydrogen-bonded dimers are present, the dimers are not centrosymmetric. The dimer contains one molecule of each planar low-energy conformation. The crystal structure consists of a herringbone array of centrosymmetric pairs of molecules parallel to the bc-plane. The molecules stack along the short a-axis. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of L-5-methyltetrahydrofolate calcium trihydrate has been solved and refine... more The crystal structure of L-5-methyltetrahydrofolate calcium trihydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Calcium levomefolate trihydrate crystallizes in space group P2 1 2 1 2 1 (#19) with a = 7.1706(6), b = 6.5371(5), c = 53.8357(41) Å, V = 2523.58(26) Å 3 , and Z = 4. The structure is characterized by alternating hydrophobic and hydrophilic layers along the c-axis. The Ca cations are 7-coordinate, and share edges to form chains along the b-axis. Each of the water molecules acts as a donor in two hydrogen bonds. The coordinated water molecule makes two strong intermolecular O-H⋯O hydrogen bonds to carboxyl and carbonyl groups. The two zeolitic water molecules form weaker hydrogen bonds, to carbonyl O atoms, ring N atoms, and aromatic C atoms. Several N-H⋯O/N hydrogen bonds, as well as C-H⋯O hydrogen bonds, also contribute to the lattice energy.
The crystal structure of norgestimate has been solved and refined using synchrotron X-ray powder ... more The crystal structure of norgestimate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Norgestimate crystallizes in space group P212121 (#19) with a = 11.523 67(9), b = 16.130 72(20), c = 22.247 93(20) Å, V = 4135.56(7) Å3, and Z = 8. There are two independent molecules in the asymmetric unit, with opposite conformations of the acetate groups. Molecule 2 is 7.3 kcal mole−1 lower in energy than molecule 1, and is in the minimum energy conformation. The hydroxyimine groups form O–H⋯O hydrogen bonds to the acetate carbonyl groups, resulting in two separate C(15) chains along the b-axis. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1503.
The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder d... more The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rilpivirine crystallizes in space groupP21/c(#14) witha= 8.39049(3),b= 13.89687(4),c= 16.03960(6) Å,β= 90.9344(3)°,V= 1869.995(11) Å3, andZ= 4. The most prominent features of the structure are N–H···N hydrogen bonds. These form aR2,2(8) pattern which, along withC1,1(12) and longer chains, yield a three-dimensional hydrogen bond network. The powder pattern has been submitted to International Centre for Diffraction Data, ICDD, for inclusion in future releases of the Powder Diffraction File™.
The crystal structure of trandolapril has been solved by parallel tempering using the FOX softwar... more The crystal structure of trandolapril has been solved by parallel tempering using the FOX software package with laboratory powder diffraction data submitted to and published in the Powder Diffraction File. Rietveld refinement was performed with the software package GSAS yielding orthorhombic lattice parameters of a = 19.7685(4) Å, b = 15.0697(4) Å and c = 7.6704(2) Å (C 24 H 34 N 2 O 5 , Z = 4, space group P2 1 2 1 2 1). The Rietveld refinement results were compared with density functional theory (DFT) calculations performed with CRYSTAL14. While the structures are similar, discrepancies are observed in the configuration of the octahydroindole ring between the Rietveld and DFT structures, suggesting the refined and calculated molecules are diastereomers.
The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX so... more The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.
Acta Crystallographica Section E: Crystallographic Communications, Feb 28, 2019
The crystal structure of poly[-citrato-dilithium(I)potassium(I)], [Li 2 K(C 6 H 5 O 7)] n , has b... more The crystal structure of poly[-citrato-dilithium(I)potassium(I)], [Li 2 K(C 6 H 5 O 7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The citrate anion triply chelates to the K + cation through the hydroxyl group, the central carboxylate, and the terminal carboxylate. The KO 7 coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetrahedral Li ion, and are bridged by edge-sharing pairs of the second tetrahedral Li ion, forming layers parallel to the ac plane. research communications Acta Cryst. (2019). E75, 410-413
Proceedings ... annual meeting, Electron Microscopy Society of America, Aug 1, 1993
Gallosilicate molecular sieves with an MFI structure are very promising catalysts for upgrading l... more Gallosilicate molecular sieves with an MFI structure are very promising catalysts for upgrading light olefins and paraffins to aromatics. Gallosilicate catalysts are quite stable at low reaction temperature, however, when subjected to high temperature, gallosilicate catalysts deactivate rapidly. The activity and selectivity of these catalysts are greatly influenced by both framework and non-framework gallium. Although the framework gallium imparts acidity to the sieve, the nature of the non-framework gallium is unclear. In the present study, combined techniques of analytical electron microscopy (AEM), high resolution transmission electron microscopy (HREM) and X-ray diffraction (XRD) have been applied to study the fate of framework and non-framework gallium in progressively deactivated gallosilicate molecular sieve catalysts. To study this progressive process, fresh gallosilicate molecular sieve and the gallosilicate catalysts (with 40% Cab-O-Sil matrix) subjected to steaming treatments at different temperatures and durations were characterized.The microstructure of fresh gallosilicate catalysts consists of highly crystalline molecular sieve which is uniformly distributed in the amorphous supporting matrix (Fig. 1).
The crystal structure of MoO2(O2)H2O has been solved by analogy with the WO2(O2)H2O structure and... more The crystal structure of MoO2(O2)H2O has been solved by analogy with the WO2(O2)H2O structure and refined with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded monoclinic lattice parameters of a = 12.0417(4) Å, b = 3.87003(14) Å, c = 7.38390(24) Å, and β = 78.0843(11)° (Z = 4, space group P21/n). The structure is composed of double zigzag molybdate chains running parallel to the b-axis. The Rietveld refined structure was compared with density functional theory (DFT) calculations performed with CRYSTAL14, and show strong agreement with the DFT optimized structure.
The crystal structure of acalabrutinib dihydrate Form III has been refined using synchrotron X-ra... more The crystal structure of acalabrutinib dihydrate Form III has been refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Acalabrutinib dihydrate Form III crystallizes in space group P2 1 (#4) with a = 8.38117(5), b = 21.16085(14), c = 14.12494 (16) Å, β = 94.5343(6)°, V = 2497.256(20) Å 3 , and Z = 4 (Z ′ = 2) at 295 K. The crystal structure consists of herringbone layers parallel to the ac-plane. Hydrogen bonds between the acalabrutinib and water molecules generate a three-dimensional framework. Each water molecule acts as a donor in two hydrogen bonds and as an acceptor in at least one hydrogen bond. Amino groups and pyridine N atoms link the acalabrutinib molecules into dimers. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of ribociclib hydrogen succinate (commonly referred to as ribociclib succin... more The crystal structure of ribociclib hydrogen succinate (commonly referred to as ribociclib succinate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ribociclib hydrogen succinate crystallizes in space group P-1
The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-... more The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Alectinib hydrochloride crystallizes in space group P2 1 /n (#14
The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder di... more The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nicarbazin is a co-crystal of 4,4 ′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) molecules. Nicarbazin crystallizes in space group P-1 (#2) with a = 6.90659(8), b = 12.0794(4), c = 13.5040(7) Å, α = 115.5709(11), β = 102.3658(6), γ = 91.9270(4)°, V = 982.466(5) Å 3 , and Z = 2. The DNC and HDP molecules are linked by two strong N-H⋯O and N-H⋯N hydrogen bonds, and the HDP molecules are linked into centrosymmetric dimers by another N-H⋯O hydrogen bond. These strong hydrogen bonds link the molecules into layers parallel to the ab-plane and parallel stacking of both DNC and HDP molecules is prominent in the structure. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
A model for the crystal structure of carbadox has been generated and refined using synchrotron X-... more A model for the crystal structure of carbadox has been generated and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Carbadox crystallizes in space group P2 1 (#4) with a = 13.8155(3), b = 21.4662(1), c = 16.3297(3) Å, β = 110.0931(7)°, V = 4548.10(3) Å 3 , and Z = 16. The crystal structure is characterized by approximately parallel stacking of the eight independent carbadox molecules parallel to the bc-plane. There are two different molecular configurations of the eight carbadox molecules; five are in the lower-energy configuration and three are in a ∼10% higher-energy configuration. This arrangement likely achieves the lowestenergy crystalline packing via hydrogen bonding. Hydrogen bonds link the molecules both within and between the planes. Each of the amino groups forms a N-H⋯O hydrogen bond to an oxygen atom of the 1,4-dioxidoquinoxaline ring system of another molecule. The result is four pairs of hydrogen-bonded molecules, which form rings with graph set R2,2(14). Variation in specimen preparation can affect the preferred orientation of particles considerably. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron ... more The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ractopamine hydrochloride crystallizes in space group Pbca (#61) with a = 38.5871(49), b = 10.7691(3), c = 8.4003(2) Å, V = 3490.75(41) Å 3 , and Z = 8. The ractopamine cation contains two chiral centers, and the sample consists of a mixture of the S,S/R,R/S,R and R,S forms. Models for the two diastereomers S,S and S,R were refined, and yielded equivalent residuals, but the S,R form is significantly lower in energy. The crystal structure consists of layers of molecules parallel to the bc-plane. In each structure one of the H atoms on the protonated N atom acts as a donor in a strong discrete N-H⋯Cl hydrogen bond. Hydroxyl groups act as donors in O-H⋯Cl and O-H⋯O hydrogen bonds. Both the classical and C-H⋯Cl and C-H⋯O hydrogen bonds differ between the forms, helping to explain the large microstrain observed for the sample. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchr... more The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Anthraquinone-2-carboxylic acid crystallizes in space group P-1 (#2) with a = 3.7942(2), b = 13.266(5), c = 22.835(15) Å, α = 73.355(30), β = 89.486(6), γ = 86.061(1)°, V = 1098.50(7) Å 3 , and Z = 4. The crystal structure contains two independent molecules of anthraquinone-2-carboxylic acid. Although the expected hydrogen-bonded dimers are present, the dimers are not centrosymmetric. The dimer contains one molecule of each planar low-energy conformation. The crystal structure consists of a herringbone array of centrosymmetric pairs of molecules parallel to the bc-plane. The molecules stack along the short a-axis. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of L-5-methyltetrahydrofolate calcium trihydrate has been solved and refine... more The crystal structure of L-5-methyltetrahydrofolate calcium trihydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Calcium levomefolate trihydrate crystallizes in space group P2 1 2 1 2 1 (#19) with a = 7.1706(6), b = 6.5371(5), c = 53.8357(41) Å, V = 2523.58(26) Å 3 , and Z = 4. The structure is characterized by alternating hydrophobic and hydrophilic layers along the c-axis. The Ca cations are 7-coordinate, and share edges to form chains along the b-axis. Each of the water molecules acts as a donor in two hydrogen bonds. The coordinated water molecule makes two strong intermolecular O-H⋯O hydrogen bonds to carboxyl and carbonyl groups. The two zeolitic water molecules form weaker hydrogen bonds, to carbonyl O atoms, ring N atoms, and aromatic C atoms. Several N-H⋯O/N hydrogen bonds, as well as C-H⋯O hydrogen bonds, also contribute to the lattice energy.
The crystal structure of norgestimate has been solved and refined using synchrotron X-ray powder ... more The crystal structure of norgestimate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Norgestimate crystallizes in space group P212121 (#19) with a = 11.523 67(9), b = 16.130 72(20), c = 22.247 93(20) Å, V = 4135.56(7) Å3, and Z = 8. There are two independent molecules in the asymmetric unit, with opposite conformations of the acetate groups. Molecule 2 is 7.3 kcal mole−1 lower in energy than molecule 1, and is in the minimum energy conformation. The hydroxyimine groups form O–H⋯O hydrogen bonds to the acetate carbonyl groups, resulting in two separate C(15) chains along the b-axis. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1503.
The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder d... more The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rilpivirine crystallizes in space groupP21/c(#14) witha= 8.39049(3),b= 13.89687(4),c= 16.03960(6) Å,β= 90.9344(3)°,V= 1869.995(11) Å3, andZ= 4. The most prominent features of the structure are N–H···N hydrogen bonds. These form aR2,2(8) pattern which, along withC1,1(12) and longer chains, yield a three-dimensional hydrogen bond network. The powder pattern has been submitted to International Centre for Diffraction Data, ICDD, for inclusion in future releases of the Powder Diffraction File™.
The crystal structure of trandolapril has been solved by parallel tempering using the FOX softwar... more The crystal structure of trandolapril has been solved by parallel tempering using the FOX software package with laboratory powder diffraction data submitted to and published in the Powder Diffraction File. Rietveld refinement was performed with the software package GSAS yielding orthorhombic lattice parameters of a = 19.7685(4) Å, b = 15.0697(4) Å and c = 7.6704(2) Å (C 24 H 34 N 2 O 5 , Z = 4, space group P2 1 2 1 2 1). The Rietveld refinement results were compared with density functional theory (DFT) calculations performed with CRYSTAL14. While the structures are similar, discrepancies are observed in the configuration of the octahydroindole ring between the Rietveld and DFT structures, suggesting the refined and calculated molecules are diastereomers.
The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX so... more The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.
Acta Crystallographica Section E: Crystallographic Communications, Feb 28, 2019
The crystal structure of poly[-citrato-dilithium(I)potassium(I)], [Li 2 K(C 6 H 5 O 7)] n , has b... more The crystal structure of poly[-citrato-dilithium(I)potassium(I)], [Li 2 K(C 6 H 5 O 7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The citrate anion triply chelates to the K + cation through the hydroxyl group, the central carboxylate, and the terminal carboxylate. The KO 7 coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetrahedral Li ion, and are bridged by edge-sharing pairs of the second tetrahedral Li ion, forming layers parallel to the ac plane. research communications Acta Cryst. (2019). E75, 410-413
Proceedings ... annual meeting, Electron Microscopy Society of America, Aug 1, 1993
Gallosilicate molecular sieves with an MFI structure are very promising catalysts for upgrading l... more Gallosilicate molecular sieves with an MFI structure are very promising catalysts for upgrading light olefins and paraffins to aromatics. Gallosilicate catalysts are quite stable at low reaction temperature, however, when subjected to high temperature, gallosilicate catalysts deactivate rapidly. The activity and selectivity of these catalysts are greatly influenced by both framework and non-framework gallium. Although the framework gallium imparts acidity to the sieve, the nature of the non-framework gallium is unclear. In the present study, combined techniques of analytical electron microscopy (AEM), high resolution transmission electron microscopy (HREM) and X-ray diffraction (XRD) have been applied to study the fate of framework and non-framework gallium in progressively deactivated gallosilicate molecular sieve catalysts. To study this progressive process, fresh gallosilicate molecular sieve and the gallosilicate catalysts (with 40% Cab-O-Sil matrix) subjected to steaming treatments at different temperatures and durations were characterized.The microstructure of fresh gallosilicate catalysts consists of highly crystalline molecular sieve which is uniformly distributed in the amorphous supporting matrix (Fig. 1).
The crystal structure of MoO2(O2)H2O has been solved by analogy with the WO2(O2)H2O structure and... more The crystal structure of MoO2(O2)H2O has been solved by analogy with the WO2(O2)H2O structure and refined with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded monoclinic lattice parameters of a = 12.0417(4) Å, b = 3.87003(14) Å, c = 7.38390(24) Å, and β = 78.0843(11)° (Z = 4, space group P21/n). The structure is composed of double zigzag molybdate chains running parallel to the b-axis. The Rietveld refined structure was compared with density functional theory (DFT) calculations performed with CRYSTAL14, and show strong agreement with the DFT optimized structure.
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