The title compound exhibits exceptionally weak inter­molecular C—H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding compliments distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12 (2)–3.14 (2) Å] to sustain supra­molecular layers.

The dihedral angle between the two aromatic rings of the title compound is 64.12 (14)°. The crystal structure is stabilized by a short Cl⋯H contact, C—Cl⋯π and van der Waals inter­actions.

The title complex, Cu(L)2 or [Cu(C15HF10O2)2], comprising one copper ion and two fully fluorinated ligands (L−), was crystallized with 3,4-ethyl­ene­dioxy­thio­phene (EDOT, C6H6O2S) as a guest mol­ecule to give in a di­chloro­methane solution a unique co-crystal, Cu(L)2·3C6H6O2S.

This work presents a technique for extracting the detailed shape of peaks with extended, overlapping tails in an X-ray powder diffraction pattern. The application discussed here concerns crystallite size broadening, though the technique can be applied to spectra of any origin and without regard to how the profiles are to be subsequently analyzed. Historically, the extraction of profile shapes has been difficult due to the complexity of determining the background under the peak, resulting in an offset of the low-frequency components of the Fourier transform of the peak known as the `hook' problem. The use of a carefully considered statistical weighting function in a non-linear least-squares fit, followed by summing the residuals from such a fit with the fit itself, allows one to extract the full shape of an isolated peak, without contributions from either the background or adjacent peaks. The extracted shape, consisting of the fit function recombined with the residuals, is not dependent on any specific shape model. The application of this to analysis of microstructure is performed independently of global parametric models, which would reduce the number of refined parameters; therefore the technique requires high-quality data to produce results of interest. The effectiveness of the technique is demonstrated by extraction of Fourier transforms of peaks from two sets of size-broadened materials with two differing pieces of equipment.

The development of antiviral strategies requires a clear understanding of the principles that control the protein arrangements in viral shells. Considered here are those capsids that violate the paradigmatic Caspar and Klug (CK) model, and it is shown that the important structural features of such anomalous shells from the Picobirnaviridae, Flaviviridae and Leviviridae families can be revealed by models in the form of spherical icosahedral packings of equivalent rhombic structural units (SUs). These SUs are composed of protein dimers forming the investigated capsids which, as shown here, are based on the rhombic triacontahedron (RT) geometry. How to modify the original CK approach in order to make it compatible with the considered rhombic tessellations of a sphere is also discussed. Analogies between capsids self-assembled from dimers and trimers are demonstrated. This analysis reveals the principles controlling the localization of receptor proteins (which recognize the host cell) on the capsid surface.

An elementary method is described for finding the coordination sequences for a tiling, based on coloring the underlying graph. The first application is to the two kinds of vertices (tetravalent and trivalent) in the Cairo (or dual-32.4.3.4) tiling. The coordination sequence for a tetravalent vertex turns out, surprisingly, to be 1, 4, 8, 12, 16, …, the same as for a vertex in the familiar square (or 44) tiling. The authors thought that such a simple fact should have a simple proof, and this article is the result. The method is also used to obtain coordination sequences for the 32.4.3.4, 3.4.6.4, 4.82, 3.122 and 34.6 uniform tilings, and the snub-632 tiling. In several cases the results provide proofs for previously conjectured formulas.

It is shown how to reconstruct the stacking sequence from the pairwise correlation functions between layers in close-packed structures. First, of theoretical interest, the analytical formulation and solution of the problem are presented when the exact pairwise correlation counts are known. In the second part, the practical problem is approached. A simulated annealing procedure is developed to solve the problem using as initial guess approximate solutions from previous treatments. The robustness of the procedure is tested with synthetic data, followed by an experimental example. The developed approach performs robustly over different synthetic and experimental data, comparing favorably with the reported methods.

The methods for X-ray crystal orientation are rapidly evolving towards versatility, fewer goniometry measurements, automation, high accuracy and precision. One method that attracts a lot of attention is energy-dispersive X-ray diffraction (EDXRD) which is based on detecting reflections from crystallographic planes in a crystal at fixed angles of a parallel polychromatic X-ray incident beam. In theory, an EDXRD peak can move in a diffraction pattern as a function of a crystallographic plane d-spacing and its orientation relative to a fixed direction in space can change also. This is equivalent to the possibility of measuring the orientation of single crystals. The article provides a modeling for the EDXRD method whose main feature is the nonmoving crystal in the sense of traditional goniometry where the angle measurements of diffracting planes are a must. The article defines the equation of orientation for the method and shows the derivation in great detail. It is shown that the exact solutions of the equations can be obtained using the generalized reduced gradient method, a mathematical subroutine that is implemented in Excel software. The significance and scientific impact of the work are discussed along with the validated tested results.

A new aspherical scattering factor formalism has been implemented in the crystallographic least-squares refinement program SHELXL. The formalism relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron-density distribution due to chemical bonding and lone pairs. Asphericity contributions were derived from the electron density obtained from quantum-chemical density functional theory computations of suitable model compounds that contain particular chemical environments, as defined by the invariom formalism. Thanks to a new algorithm, invariom assignment for refinement in SHELXL is automated. A suitable parameterization for each chemical environment within the new model was achieved by metaheuristics. Figures of merit, precision and accuracy of crystallographic least-squares refinements improve significantly upon using the new model.

To date X-ray protein crystallography is the most successful technique available for the determination of high-resolution 3D structures of biological molecules and their complexes. In X-ray protein crystallography the structure of a protein is refined against the set of observed Bragg reflections from a protein crystal. The resolution of the refined protein structure is limited by the highest angle at which Bragg reflections can be observed. In addition, the Bragg reflections alone are typically insufficient (by a factor of two) to determine the structure ab initio, and so prior information is required. Crystals formed from an imperfect packing of the protein molecules may also exhibit continuous diffraction between and beyond these Bragg reflections. When this is due to random displacements of the molecules from each crystal lattice site, the continuous diffraction provides the necessary information to determine the protein structure without prior knowledge, to a resolution that is not limited by the angular extent of the observed Bragg reflections but instead by that of the diffraction as a whole. This article presents an iterative projection algorithm that simultaneously uses the continuous diffraction as well as the Bragg reflections for the determination of protein structures. The viability of this method is demonstrated on simulated crystal diffraction.

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In the title compound, C16H14Cl2FN3, the dihedral angle between the two aromatic rings is 64.12 (14)°. The crystal structure is stabilized by a short Cl...H contact, C—Cl...π and van der Waals interactions. The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H...H (33.3%), Cl...H/H...Cl (22.9%) and C...H/H...C (15.5%) interactions are the most important contributors towards the crystal packing.

The title compound, C14H16, exhibits exceptionally weak intermolecular C—H...π hydrogen bonding of the ethynyl groups, with the corresponding H...π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)...π type [H...π = 3.12 (2)–3.14 (2) Å] to sustain supramolecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C...H/H...C contacts to the crystal packing (24.6%) and a major contribution from H...H contacts accounting 74.9% to the entire surface.

The asymmetric unit of the title compound, C17H14N2O, contains two independent molecules each consisting of perimidine and phenol units. The tricyclic perimidine units contain naphthalene ring systems and non-planar C4N2 rings adopting envelope conformations with the C atoms of the NCN groups hinged by 44.11 (7) and 48.50 (6)° with respect to the best planes of the other five atoms. Intramolecular O—H...N hydrogen bonds may help to consolidate the molecular conformations. The two independent molecules are linked through an N—H...O hydrogen bond. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (52.9%) and H...C/C...H (39.5%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

In the title compound, C17H27NO2, the piperidine ring has a chair conformation and is positioned normal to the benzene ring. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains propagating along the c-axis direction.

The new copper(II) complex, namely, di-μ-chlorido-bis{chlorido[methyl(pyridin-2-ylmethylidene)amine-κ2N,N']copper(II)}, [Cu2Cl4(C7H8N2)2], (I), with the ligand 2-pyridylmethyl-N-methylimine (L, a product of Schiff base condensation between methylamine and 2-pyridinecarbaldehyde) is built of discrete centrosymmetric dimers. The coordination about the CuII ion can be described as distorted square pyramidal. The base of the pyramid consists of two nitrogen atoms from the bidentate chelate L [Cu—N = 2.0241 (9), 2.0374 (8) Å] and two chlorine atoms [Cu—Cl = 2.2500 (3), 2.2835 (3) Å]. The apical position is occupied by another Cl atom with the apical bond being significantly elongated at 2.6112 (3) Å. The trans angles of the base are 155.16 (3) and 173.79 (2)°. The Cu...Cu separation in the dimer is 3.4346 (3) Å. In the crystal structure, the loosely packed dimers are arranged in stacks propagating along the a axis. The X-band polycrystalline 77 K EPR spectrum of (I) demonstrates a typical axial pattern characteristic of mononuclear CuII complexes. Compound (I) is redox active and shows a cyclic voltammetric response with E1/2 = −0.037 V versus silver–silver chloride electrode (SSCE) assignable to the reduction peak of CuII/CuI in methanol as solvent.

In the structure of the title salt, (C7H12N6)[VOF5], second-order Jahn–Teller distortion of the coordination octahedra around V ions is reflected by coexistence of short V—O bonds [1.5767 (12) Å] and trans-positioned long V—F bonds [2.0981 (9) Å], with four equatorial V—F distances being intermediate in magnitude [1.7977 (9)–1.8913 (9) Å]. Hydrogen bonding of the anions is restricted to F-atom acceptors only, with particularly strong N–H...F interactions [N...F = 2.5072 (15) Å] established by axial and cis-positioned equatorial F atoms. Hirshfeld surface analysis indicates that the most important interactions are overwhelmingly H...F/F...H, accounting for 74.4 and 36.8% of the contacts for the individual anions and cations, respectively. Weak CH...F and CH...N bonds are essential for generation of three-dimensional structure.

The crystal structures of caesium di­hydrogen arsenate(V) bis­[tri­hydrogen arsen­ate(V)], Cs(H2AsO4)(H3AsO4)2, ammonium di­hydrogen arsenate(V) tri­hydrogen arsenate(V), NH4(H2AsO4)(H3AsO4), and dilithium bis­(di­hydrogen phosphate), Li2(H2PO4)2, were solved from single-crystal X-ray diffraction data. NH4(H2AsO4)(H3AsO4), which was hydro­thermally synthesized (T = 493 K), is homeotypic with Rb(H2AsO4)(H3AsO4), while Cs(H2AsO4)(H3AsO4)2 crystallizes in a novel structure type and Li2(H2PO4)2 represents a new polymorph of this composition. The Cs and Li compounds grew at room temperature from highly acidic aqueous solutions. Li2(H2PO4)2 forms a three-dimensional (3D) framework of PO4 tetra­hedra sharing corners with Li2O6 dimers built of edge-sharing LiO4 groups, which is reinforced by hydrogen bonds. The two arsenate compounds are characterized by a 3D network of AsO4 groups that are connected solely via multiple strong hydrogen bonds. A statistical evaluation of the As—O bond lengths in singly, doubly and triply protonated AsO4 groups gave average values of 1.70 (2) Å for 199 As—OH bonds, 1.728 (19) Å for As—OH bonds in HAsO4 groups, 1.714 (12) Å for As—OH bonds in H2AsO4 groups and 1.694 (16) Å for As—OH bonds in H3AsO4 groups, and a grand mean value of 1.667 (18) Å for As—O bonds to nonprotonated O atoms.

An error in an equation in the paper by Song et al. [Acta Cryst. (2019), C75, 1353–1358] is corrected.

An efficient synthesis of 1-aryl­isochromeno[3,4-d][1,2,3]triazol-5(1H)-ones, involving the diazo­tization of 3-amino-4-aryl­amino-1H-isochromen-1-ones in weakly acidic solution, has been developed and the spectroscopic characterization and crystal structures of four examples are reported. The mol­ecules of 1-phenyl­isochromeno[3,4-d][1,2,3]triazol-5(1H)-one, C15H9N3O2, (I), are linked into sheets by a combination of C—H⋯N and C—H⋯O hydrogen bonds, while the structures of 1-(2-methyl­phen­yl)isochromeno[3,4-d][1,2,3]triazol-5(1H)-one, C16H11N3O2, (II), and 1-(3-chloro­phen­yl)isochromeno[3,4-d][1,2,3]triazol-5(1H)-one, C15H8ClN3O2, (III), each contain just one hydrogen bond which links the mol­ecules into simple chains, which are further linked into sheets by π-stacking inter­actions in (II) but not in (III). In the structure of 1-(4-chloro­phen­yl)isochromeno[3,4-d][1,2,3]triazol-5(1H)-one, (IV), isomeric with (III), a combination of C—H⋯O and C—H⋯π(arene) hydrogen bonds links the mol­ecules into sheets. When com­pound (II) was exposed to a strong acid in methanol, qu­anti­tative conversion occurred to give the ring-opened transesterification product methyl 2-[4-hy­droxy-1-(2-methyl­phen­yl)-1H-1,2,3-triazol-5-yl]benzoate, C17H15N3O3, (V), where the mol­ecules are linked by paired O—H⋯O hydrogen bonds to form centrosymmetric dimers.

An operationally simple and time-efficient approach has been developed for the synthesis of racemic N-substituted 3-(2-aryl-2-oxoeth­yl)-3-hy­droxy­indolin-2-ones by a piperidine-catalysed aldol reaction between aryl methyl ketones and N-alkyl­isatins. These aldol products were used successfully as strategic inter­mediates for the preparation of N-substituted (E)-3-(2-hetaryl-2-oxo­ethyl­idene)indolin-2-ones by a stereoselective dehydration reaction under acidic conditions. The products have all been fully characterized by 1H and 13C NMR spectroscopy, by mass spectrometry and, for a representative selection, by crystal structure analysis. In each of (RS)-1-benzyl-3-hy­droxy-3-[2-(4-meth­oxy­phen­yl)-2-oxoeth­yl]indolin-2-one, C24H21NO4, (Ic), and (RS)-1-benzyl-3-{2-[4-(di­methyl­amino)­phen­yl]-2-oxoeth­yl}-3-hy­droxy­indolin-2-one, C25H24N2O3, (Id), inversion-related pairs of mol­ecules are linked by O—H⋯O hydrogen bonds to form R22(10) rings, which are further linked into chains of rings by a combination of C—H⋯O and C—H⋯π(arene) hydrogen bonds in (Ic) and by C—H⋯π(arene) hydrogen bonds in (Id). The mol­ecules of (RS)-1-benzyl-3-hy­droxy-3-[2-oxo-2-(pyridin-4-yl)eth­yl]indolin-2-one, C22H18N2O3, (Ie), are linked into a three-dimensional framework structure by a combination of O—H⋯N, C—H⋯O and C—H⋯π(arene) hydrogen bonds. (RS)-3-[2-(Benzo[d][1,3]dioxol-5-yl)-2-oxoeth­yl]-1-benzyl-3-hy­droxy­indolin-2-one, C24H19NO5, (If), crystallizes with Z' = 2 in the space group Poverline{1} and the mol­ecules are linked into com­plex sheets by a combination of O—H⋯O, C—H⋯O and C—H⋯π(arene) hydro­gen bonds. In each of (E)-1-benzyl-3-[2-(4-fluoro­phen­yl)-2-oxo­ethyl­idene]indolin-2-one, C23H16FNO2, (IIa), and (E)-1-benzyl-3-[2-oxo-2-(thiophen-2-yl)ethylidene]indolin-2-one, C21H15NO2S, (IIg), the mol­ecules are linked into simple chains by a single C—H⋯O hydrogen bond, while those of (E)-1-benzyl-3-[2-oxo-2-(pyridin-4-yl)ethyl­idene]indolin-2-one, C22H16N2O2, (IIe), are linked by three C—H⋯O hydrogen bonds to form sheets which are further linked into a three-dimensional structure by C—H⋯π(arene) hydrogen bonds. There are no hydrogen bonds in the structures of either (E)-1-benzyl-3-[2-(4-meth­oxy­phen­yl)-2-oxo­ethyl­idene]indolin-2-one, C24H19NO3, (IIc), or (E)-1-benzyl-5-chloro-3-[2-(4-chloro­phen­yl)-2-oxo­ethyl­idene]indolin-2-one, C23H15Cl2NO2, (IIh), but the mol­ecules of (IIh) are linked into chains of π-stacked dimers by a combination of C—Cl⋯π(arene) and aromatic π–π stacking inter­actions.

Video of the B9 robot from "Lost In Space" and his most famous catchphrases.; Credit: timtomp (via YouTube)

Robert Kinoshita, the Los Angeles native who designed the iconic robots from "Lost in Space" and "Forbidden Planet," has passed away. He was 100 years old.

Konishita died Dec. 9 at a Torrance nursing home, according to the Hollywood Reporter, citing family friend Mike Clark. His creations included "Forbidden Planet's" Robby the Robot, the B9 robot from "Lost in Space," Tobor from "Tobor the Great" and more. Kinoshita also created "Lost in Space's" iconic flying-saucer-shaped Jupiter 2 spaceship.

Kinoshita built the original miniature prototype of Robby the Robot out of wood and plastic by combining several different concepts, according to the Reporter; the Rafu Shimpo reported that he struggled with the design.

"I thought, what the hell. We’re wasting so much time designing and drawing one sketch after another. I said to myself, I’m going to make a model," Kinoshita told the Rafu Shimpo in a 2004 interview. "Then one day, the art director sees the model. He says, ‘Give me that thing.’ He grabbed it and ran. ... Ten minutes later, he comes running back and puts the model back on my desk and says, ‘Draw it!’"

Watch Kinoshita and his colleagues talking about the construction of Robby the Robot:

Robby the Robot's construction

The 1956 classic sci-fi movie "Forbidden Planet" — based on Shakespeare's "The Tempest" — went on to be nominated for a special effects Oscar.

Kinoshita later served as art director on the 1960s sci-fi TV series "Lost in Space," creating the arm-flailing robot — named B9 — who delivered the classic line "Danger! Danger, Will Robinson!" That robot received as much fan mail as the actual humans on the show, according to the Reporter.

Watch the robot's feud with "Lost in Space's" Dr. Smith:

The robot vs. Dr. Smith

The "Lost in Space" robot even inspired a B9 Robot Builders Club, featured in Forbes. Kinoshita sent a message in 2000 to the club, thanking them for their support for the robot he originally nicknamed "Blinky."

"I'm truly flabbergasted and honored by your support for 'Blinky!' It's a well-designed little beauty," Kinoshita wrote. "Your thoughtful remembrance is something we designers seldom are lucky enough to receive."

Kinoshita described the thought process behind its design in a 1998 interview.

"You're laying in bed, and something comes to you," he said. "Until, finally, you get to a point where you say, 'This could work,' 'OK, let's see what the boss man says.' And you present it to him."

He told the Rafu Shimpo that he tried to create his robots to disguise the fact that there was a person inside. "I tried to camouflage it enough so you’d wonder where the hell the human was," he said.

Both the Japanese-American Kinoshita and his wife, Lillian, were sent to an Arizona internment camp during World War II, though they were able to get out before the end of the war and moved to Wisconsin, according to the Reporter.

While in Wisconsin, Kinoshita learned industrial design and plastic fabrication, designing washing machines for the Army and Air Force before returning to California, according to the Rafu Shimpo.

Kinoshita said that he had to overcome racial prejudice to break into working in Hollywood.

Kinoshita attributed his long life to clean living — along with daily doses of apple cider vinegar, family friend Clark told the Reporter.

Kinoshita also worked as a designer and art director on numerous classic TV shows, including "Kojak," "Barnaby Jones," "Hawaii Five-O," "Bat Masterson," "Sea Hunt," "Tombstone Territory," "Star Trek" creator Gene Roddenberry's "Planet Earth" and more, according to his IMDB. His last TV show was 1984's "Cover Up."

Kinoshita grew up in Boyle Heights, according to the Reporter, attending Maryknoll Japanese Catholic School, Roosevelt High School and USC's School of Architecture. His career began with work on 1937's "100 Men and a Girl." Kinoshita graduated cum laude from USC, according to the Rafu Shimpo.

Watch Kinoshita speak at his 95th birthday gathering with the B9 Robot Builders Club. He said he hoped to make it to 100, and he ended up doing so.

Kinoshita's 95th birthday speech

This content is from Southern California Public Radio. View the original story at SCPR.org.

A large The Actor statue is placed on stage during 21st Annual SAG Awards Behind The Scenes At The Shrine Auditorium Jan. 23, 2015 in Los Angeles.; Credit: Kevork Djansezian/Getty Images

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This Sunday's Screen Actors Guild Awards aren't as high profile as the Academy Awards, or even the Golden Globes, but they serve as one of the best predictors of who's going to take home a gold statue come Oscar night. Here's why.

Who votes for the SAG Awards?

SAG Award nominees are chosen by a committee of about 2,100 of the guild's members, according to awards news site Gold Derby. Then, all of the 111,228 members of the Guild have the chance to vote for their picks.

Meanwhile, the acting nominees for the Academy Awards are chosen by the 1,100 members in the Academy's actors branch, before being voted on by the Academy's full 5,700 members. Those actors are all part of SAG, so you're likely to see a strong correlation most years between the awards, particularly in the acting category.

How often do the SAG Awards predict the Oscar winners?

The SAG Awards have proven to be the best Oscar predictor in the acting category of any other major awards season prize since they began in 1995, both in nominations and winners. Of the 20 nominations and four winners from each shows, the overlap between the SAG Awards (aka "the Actors") and the Academy Awards in the last few years:

• 2009: 18 nominations; 3 winners
• 2010: 19 nominations; all 4 winners
• 2011: 17 nominations; all 4 winners
• 2012: 16 nominations; 3 winners
• 2013: 15 nominations; 3 winners
• 2014: 14 nominations; all 4 winners

This year, 17 nominees crossed over between the awards shows, with the Oscars matching up on all five nominations for best supporting actor and four of the five nominations in the other three acting categories.

Where have the SAG Awards differed from the Oscars?

SAG voters have lined up with the Academy on Best Actor 16 out of 20 times. The last time they differed from the Oscars was 2003, when Johnny Depp won at the SAG Awards for "Pirates of the Caribbean: Curse of the Black Pearl" before Sean Penn took the statue home at the Oscars for "Mystic River."

For Best Actress, SAG last split from Oscar in 2011, going with Viola Davis for "The Help" over eventual Oscar winner Meryl Streep for "The Iron Lady." They've matched up 14 out of 20 years.

In the supporting categories, the SAG Awards haven't fared as well. They went 12 for 20 in Best Supporting Actor, and 13 for 20 in Best Supporting Actress. That one also has an asterisk — one of those was a tie, so if you don't count that one, they're also only 12 for 20.

What does this all mean for the Oscars?

The SAG Awards remain the ones to watch when it comes to the acting awards — though their Best Ensemble category, the SAG Awards version of Best Picture, doesn't have a particularly strong correlation to the Oscars Best Picture winner. (For that, you'll want to watch for the Producers Guild Awards.)

We're tracking awards season and what experts are predicting; see KPCC's Awards Tracker below or click here to see the full page. You can watch the Screen Actors Guild Awards this Sunday at 5 p.m. Pacific, 8 p.m. Eastern on both TBS and TNT.

Disclosure: Mike Roe, along with other members of KPCC's staff, are members of the Screen Actors Guild as part of their employment with KPCC.

This content is from Southern California Public Radio. View the original story at SCPR.org.