Перегляд вихідного коду сторінки Reports From the PRDX4-Researchers Who Have Acheived Success

, 1988 ?), CNITBZ01 (Meriles et al., 2000 ?) and WOVTEG (Chernyshev, Paseshnichenko et al., 2001 ?), for which the H-atom positions after energy minimization with the non-H atoms and the unit cell fixed are given in the supporting information. 3.7.2. Case II: ambiguous H-atom positions ? GOLTUW, LAKKEO, WUBDOM and QIKZAN02 have been dealt with above. FANDOO (Rukiah, Lefebvre, Descamps et al., 2004 ?). As reported, the NH2 H atoms point towards each other. The corrected H-atom positions are given in the supporting information. FOGVIG02 (Shankland et al., 2002 ?). The H atoms of the O2S��NH2 [http://en.wikipedia.org/wiki/PRDX4 PRDX4] group do not form hydrogen bonds, which can be resolved by a minor rotation. A SX structure [FOGVIG03 (Florence et al., 2003 ?)] is known. LIPVUB/LIPVUB01/LIPVUB02 (Chernyshev, Fitch et al., 1999 ?). In the paper the crystal structure is determined from laboratory data, from synchrotron data and from neutron data. The three crystal structures are the same, including the positions of the H atoms. However, in spite of the availability of neutron data, the H atoms of the NH2 group rearrange upon energy minimization to form a more plausible hydrogen-bond network. After Rietveld refinement with TOPAS using the published neutron powder data the same rearrangement of [http://www.selleckchem.com/products/ipi-145-ink1197.html check details] H atoms is observed, confirming that the original refinements had not located the correct H-atom positions for the NH2 group. The corrected H-atom positions are given in the supporting information. MEXZOG (0.16??) (Derollez et al., 2013 ?). The positions of the H atoms as reported constitute an unusual geometry for the CH2��O��H group. Two directions are possible for the infinite chain of hydrogen bonds, changing to the alternative direction fixes the awkward CH2��O��H geometry, reduces the r.m.s. value upon energy minimization from 0.16 to 0.07?? and reduces the lattice energy by 5?kJ?mol?1. The corrected H-atom positions are given in the supporting information. QIBQIB01 (Tanahashi et al., 2001 ?). No positions were reported for the H atoms. Two alternatives are possible for the carboxylic acid dimer, and two [http://www.selleckchem.com/products/Bleomycin-sulfate.html Bleomycin purchase] directions for the infinite chain of hydrogen bonds, for a total of four different models. One model has the lowest energy and the lowest r.m.s. value at 0.09??, the least likely model has an r.m.s. value of 0.31?? and a lattice energy that is 2?kJ?mol?1 higher. The H-atom positions are given in the supporting information. XARNAG (Bhuvanesh et al., 2005 ?). No positions were reported for the H atoms. Two alternatives are possible for the infinite chain of hydrogen bonds. One model has an r.m.s. value of 0.27??, the other has an r.m.s. value of 0.21?? and a lattice energy that is 4?kJ?mol?1 more favourable. The H-atom positions are given in the supporting information. 3.7.3. Case III: co-crystal or salt ? For two reference code families the proton jumps upon energy minimization: reference codes OXACDH31 (Putkonen et al., 1985 ?), OXACDH32, OXACDH33 (Lehmann et al.