A method for the conversion of crystallographic information framework (CIF) files to stereo lithographic data files suitable for printing on three-dimensional printers is presented. Crystallographic information framework or CIF files are capable of being manipulated in virtual space by a variety of computer programs, but their visual representations are limited to the two-dimensional surface of the computer screen. Tactile molecular models that demonstrate critical ideas, such as symmetry elements, play a critical role in enabling new students to fully visualize crystallographic concepts. In the past five years, major developments in three-dimensional printing has lowered the cost and complexity of these systems to a level where three-dimensional molecular models may be easily created provided that the data exists in a suitable format. Herein a method is described for the conversion of CIF file data using existing free software that allows for the rapid creation of inexpensive molecular models. This approach has numerous potential applications in basic research, education, visualization, and crystallography.

Nathan B. Fisher

John C. Charbonneau

Stephanie K. Hurst

Rapid Creation of Three-Dimensional, Tactile Models from Crystallographic Data

The depth-dependent strain partitioning across the interfaces in the growth direction of the NiAl/Cr(Mo) nanocomposite between the Cr and NiAl lamellae was directly measured experimentally and simulated using a finite element method (FEM). Depth-resolved X-ray microdiffraction demonstrated that in the as-grown state both Cr and NiAl lamellae grow along the <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-2.15067pt" id="M1" height="11.439pt" version="1.1" viewBox="-0.0498162 -9.28833 29.6681 11.439" width="29.6681pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g113-61" d="M360 -163L167 270L360 703H298L106 273V267L298 -163H360Z"/></g><g transform="matrix(.013,0,0,-0.013,5.369,0)"><path id="g113-50" d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"/></g><g transform="matrix(.013,0,0,-0.013,11.609,0)"><use xlink:href="#g113-50"/></g><g transform="matrix(.013,0,0,-0.013,17.849,0)"><use xlink:href="#g113-50"/></g><g transform="matrix(.013,0,0,-0.013,24.089,0)"><path id="g113-63" d="M307 267V273L115 703H53L246 270L53 -163H115L307 267Z"/></g></svg> direction with the formation of as-grown distinct residual ~0.16% compressive strains for Cr lamellae and ~0.05% tensile strains for NiAl lamellae. Three-dimensional simulations were carried out using an implicit FEM. First simulation was designed to study residual strains in the composite due to cooling resulting in formation of crystals. Strains in the growth direction were computed and compared to those obtained from the microdiffraction experiments. Second simulation was conducted to understand the combined strains resulting from cooling and mechanical indentation of the composite. Numerical results in the growth direction of crystal were compared to experimental results confirming the experimentally observed trends.

R. I. Barabash

V. Agarwal

S. Koric

I. Jasiuk

J. Z. Tischler

Finite Element Simulation and X-Ray Microdiffraction Study of Strain Partitioning in a Layered Nanocomposite

Ternary Schiff base copper(II) complex [CuL(tmpda)] (where H<sub>2</sub>L is N-(salicylidene)-L-valine; tmpda is N,N,N&#x2032;,N&#x2032;-tetramethyl-1,3-propanediamine) has been characterized by UV-Vis., FTIR, and single crystal XRD. The crystal structure displays a distorted square pyramidal geometry in which Schiff base is bonded to the Cu(II) ion via phenolate oxygen, imine nitrogen, and an oxygen atom of the carboxylate group through the basal plane and the chelating diamine, N,N,N&#x2032;,N&#x2032;-tetramethyl-1,3-propanediamine, displays an axial and equatorial mode of binding via NN-donor atoms.

Sundaramurthy Santha Lakshmi

Kannappan Geetha

Synthesis, Crystal Structure, and Characterization of Ternary Copper(II) Complex Derived from N-(salicylidene)-L-valine

The compound 9,14,15,16,17,18,19,20-octahydro-9,14[1′,4′]-benzenobenzo[b]triphenylene, C<sub>28</sub>H<sub>24</sub>, was prepared by hydrogenation of the <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-3.29108pt" id="M1" height="11.6399pt" version="1.1" viewBox="-0.0498162 -8.34882 48.8246 11.6399" width="48.8246pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g113-53" d="M456 178V225H360V632H320C217 496 115 347 20 206V178H280V106C280 40 276 34 189 27V0H445V27C364 34 360 39 360 106V178H456ZM280 225H82C149 335 214 431 278 520H280V225Z"/></g><g transform="matrix(.013,0,0,-0.013,6.24,0)"><path id="g113-238" d="M574 449L545 460C526 432 516 430 487 430C404 430 311 435 226 435C104 435 56 379 25 341L43 318C81 354 121 372 181 372C161 246 87 53 23 3L30 -12C48 -12 88 -4 113 11C157 75 207 248 232 371L386 367L326 109C321 86 318 66 318 50C318 4 339 -12 366 -12C410 -12 461 21 505 69L492 96C467 79 434 60 418 60C406 60 400 78 411 147C422 217 439 300 457 366C487 366 524 367 536 370C547 385 558 408 574 449Z"/></g><g transform="matrix(.0091,0,0,-0.0091,13.598,3.132)"><path id="g50-116" d="M357 391C357 416 325 451 270 451C241 451 179 431 146 400C109 365 97 334 97 307C97 248 143 213 196 180C250 146 261 123 261 101C261 75 237 40 190 40C153 40 110 72 86 109C81 116 68 119 55 112C37 102 24 87 24 66C24 30 85 -12 137 -12C229 -12 331 62 331 140C331 189 304 218 236 260C197 284 164 309 164 346C164 381 194 400 220 400C259 400 282 380 304 350C310 342 321 339 330 344C347 353 357 372 357 391Z"/></g><g transform="matrix(.013,0,0,-0.013,20.482,0)"><path id="g117-36" d="M535 230V280H323V490H265V280H52V230H265V-3H323V230H535Z"/></g><g transform="matrix(.013,0,0,-0.013,31.018,0)"><use xlink:href="#g113-53"/></g><g transform="matrix(.013,0,0,-0.013,37.259,0)"><use xlink:href="#g113-238"/></g><g transform="matrix(.0091,0,0,-0.0091,44.617,3.132)"><use xlink:href="#g50-116"/></g></svg> photocycloadduct of dibenz[a,c]anthracene and 1,3-cyclohexadiene with Pt/C in ethyl acetate. The X-ray diffraction analysis shows that the compound crystallizes in the monoclinic space group <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-3.18147pt" id="M2" height="12.4698pt" version="1.1" viewBox="-0.0498162 -9.28833 30.0344 12.4698" width="30.0344pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g113-81" d="M600 480C600 590 528 650 384 650H143L137 622C222 614 225 607 210 531L130 127C113 41 106 36 23 28L17 0H294L300 28C204 36 195 42 212 127L243 284L314 263C327 263 339 263 352 264C465 271 600 337 600 480ZM508 481C508 351 402 304 329 304C289 304 265 311 250 317L295 559C302 594 310 606 323 611C335 616 350 619 367 619C455 619 508 573 508 481Z"/></g><g transform="matrix(.013,0,0,-0.013,8.026,0)"><path id="g113-51" d="M412 140C382 77 369 73 315 73H129L270 222C362 320 402 379 402 466C402 571 322 635 234 635C177 635 130 609 99 576L42 495L64 475C90 514 133 568 201 568C274 568 318 519 318 435C318 349 255 267 193 193C144 135 87 78 32 23V0H405C417 45 427 89 440 131L412 140Z"/></g><g transform="matrix(.0091,0,0,-0.0091,14.266,3.132)"><path id="g50-50" d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z"/></g><g transform="matrix(.013,0,0,-0.013,19.213,0)"><path id="g113-48" d="M368 703H309L44 -163H104L368 703Z"/></g><g transform="matrix(.013,0,0,-0.013,24.574,0)"><path id="g113-100" d="M383 397C383 424 344 448 299 448C244 448 172 409 132 375C66 319 23 227 23 146C23 42 74 -12 146 -12C208 -12 298 30 359 103L343 124C315 95 248 48 192 48C145 48 111 85 111 163C111 228 129 294 151 330C171 363 201 401 241 401C275 401 302 384 325 356C332 347 339 344 348 348C373 360 383 381 383 397Z"/></g></svg> with the geometric parameters of <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-0.2063904pt" id="M3" height="6.1673pt" version="1.1" viewBox="-0.0498162 -5.96091 6.7023 6.1673" width="6.7023pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g113-98" d="M483 97L471 123C436 91 401 65 392 65C388 65 384 74 390 106C414 239 444 378 457 429L455 433C444 433 429 436 416 439C392 444 368 448 344 448C281 448 204 415 152 376C71 315 23 205 23 103C23 21 57 -12 85 -12C114 -12 149 6 185 34C231 70 285 119 329 183H331L309 81C292 0 308 -12 326 -12C350 -12 421 24 483 97ZM374 387C370 363 356 291 345 261C315 193 181 50 139 50C124 50 110 71 110 118C110 224 153 331 218 379C238 394 271 402 301 402C329 402 359 394 374 387Z"/></g></svg> = 11.0090(17) Å, <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-0.2063999pt" id="M4" height="9.49473pt" version="1.1" viewBox="-0.0498162 -9.28833 6.21949 9.49473" width="6.21949pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g113-99" d="M452 333C452 398 425 448 375 448C329 448 235 404 140 292H138L229 683C233 701 234 712 225 712C208 712 149 686 66 677L64 652H97C135 652 140 651 129 598L38 167C23 96 29 57 44 33C60 7 98 -12 132 -12C169 -12 232 3 290 41C383 102 452 223 452 333ZM365 316C365 199 308 87 239 49C221 39 200 35 183 35C137 35 99 70 112 163C116 191 123 215 129 233C190 316 290 392 330 392C348 392 365 372 365 316Z"/></g></svg> = 13.733(2) Å, <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-0.2063904pt" id="M5" height="6.1673pt" version="1.1" viewBox="-0.0498162 -5.96091 5.39742 6.1673" width="5.39742pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><use xlink:href="#g113-100"/></g></svg> = 13.091(2) Å, and <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-3.42947pt" id="M6" height="12.7178pt" version="1.1" viewBox="-0.0498162 -9.28833 7.68094 12.7178" width="7.68094pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g113-224" d="M558 587C558 666 497 712 432 712C379 712 330 691 284 650C212 586 178 508 148 348L71 -65C49 -185 35 -229 23 -235L27 -261C49 -259 101 -251 124 -224C131 -216 138 -178 159 -24C171 66 197 200 227 356C264 550 295 668 393 668C443 668 479 632 479 575C479 516 446 458 383 418C361 404 344 398 318 397L296 350C395 338 460 281 460 192C460 110 411 40 300 40C258 40 215 55 192 69L181 51C191 18 222 -16 266 -16C308 -16 351 1 397 26C471 67 545 142 545 221C545 315 486 365 401 395C469 437 558 498 558 587Z"/></g></svg> = 109.583(13)°. In addition to several close intramolecular contacts involving hydrogens derived from the dibenzanthracene moiety, long interannular C–C single bonds of about 1.593 Å are present. These bonds are shorter by about 0.18 Å than the corresponding bonds in the unsaturated precursor, which can be attributed to reduced strain in the more saturated polycyclic ring system. Anisotropic shielding of the four<i> endo</i>-methylene hydrogens in the <sup>1</sup>H NMR spectrum is larger for the two hydrogens lying above the phenanthrene unit, which resonate at 1.03 ppm, than those above the benzenoid ring, which resonate at 1.24 ppm. Theoretical calculations reproduce the geometry with good agreement.

Michelle E. Masnovi

John Masnovi

Steven M. Schildcrout

Structure and Properties of 9,14,15,16,17,18,19,20-Octahydro-9,14[1&#x2032;,4&#x2032;]-benzenobenzo[b]triphenylene

Ristocetin-A belongs to the group of the glycoheptapeptide antibiotics. The sulfate salt of ristocetin-A was crystallized in the P2<sub>1</sub> monoclinic space group with a homodimer in the asymmetric unit. The two subunits are linked back-to-back like the other members of the family via four peptide bonds forming a twisted <i>&#x3b2;</i>-sheet and exposing the binding pockets to the exterior. The two tetrasaccharide parts of this ligand-free antibiotic are in the<i> anti/anti</i> orientations contrary to what was found in the mono- and diliganded ristocetin-A/-(D-Ala-D-Ala) complexes in which the two tetrasaccharides of the dimer are<i> syn/anti</i>. The ligand-free dimer shows however some conformational differences between the two subunits, particularly in the terminal arabinose leading to one extended and one bent conformation of the tetrasaccharide moiety. Comparison between this structure and the two available mono- and diliganded structures confirms that the<i> anti</i>/<i>anti</i> to<i> syn</i>/<i>anti</i> flipping of the tetrasaccharide is a key step in the binding to the D-Ala-D-Ala-containing target sequence and cannot proceed without displacement of the monomer/dimer equilibrium.

Thierry Prang&#xe9;

William B. T. Cruse

The X-Ray Structure of the Ligand-Free Antibiotic Ristocetin-A Reveals the Role of the Monomer/Dimer Equilibrium in Its Binding Mode

The compound 3,3′-bi(1,1′-dinaphthyl-camphopyrazole)<b> 1</b>, C<sub>42</sub>H<sub>42</sub>O<sub>4</sub>, was obtained in good yield and structurally characterized by <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy, elemental analysis, and X-ray diffraction. It consists of a 3,3′-bipyrazole group with each pyrazole ring containing a fused camphor group and a naphthalene ring bonded to the adjacent nitrogen atom in the ring. Both of the trimethyl, 5-membered rings of the fused camphor group form an envelope with the apex carbon atom as the flap in each case. In the crystal, weak <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-0.2063904pt" id="M1" height="6.1673pt" version="1.1" viewBox="-0.0498162 -5.96091 22.3086 6.1673" width="22.3086pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g113-238" d="M574 449L545 460C526 432 516 430 487 430C404 430 311 435 226 435C104 435 56 379 25 341L43 318C81 354 121 372 181 372C161 246 87 53 23 3L30 -12C48 -12 88 -4 113 11C157 75 207 248 232 371L386 367L326 109C321 86 318 66 318 50C318 4 339 -12 366 -12C410 -12 461 21 505 69L492 96C467 79 434 60 418 60C406 60 400 78 411 147C422 217 439 300 457 366C487 366 524 367 536 370C547 385 558 408 574 449Z"/></g><g transform="matrix(.013,0,0,-0.013,7.684,0)"><path id="g190-178" d="M469 201V252H50V201H469Z"/></g><g transform="matrix(.013,0,0,-0.013,14.47,0)"><use xlink:href="#g113-238"/></g></svg> stacking interactions are observed between nearby 6-carbon rings of the two naphthalene rings linking the molecules into extended chains. Weak <i>π</i>–ring intermolecular interactions are also observed between naphthalene atoms and pyrazole rings from each of the groups helping to stabilize the crystal packing. No classical hydrogen interactions are formed.

Jannis Barrera

Victoria A. Smolenski

Jerry P. Jasinski

Jes&#xfa;s Pastr&#xe1;n

Synthesis and Crystal Structure of<i> C</i><sub>1</sub>-Symmetric 3,3&#x2032;-Bi(1,1&#x2032;-dinaphthyl-camphopyrazole)

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Journal of Crystallography