Sentence examples for data structure refinement from inspiring English sources

X-ray crystallography experimental procedures and tables with crystal data, structure refinement, bond lengths, bond angles, and hydrogen bonds for 4 (CCDC deposition number: 975046).

Standard used to collect data: Crystallographic data and structure refinement statistics have been reported according to usual (but not standardized) format.

Crystal data and structure refinement details (see the Supporting Information, Table S4), selected bond distances and angles (Table S5) and details about the X-ray crystal structure refinement are given in the Supporting Information.

All the details of the measurement, crystal data and structure refinement are given in Table 1 ▶. 1 Structural optimizations were performed at the density functional theory (DFT) level with B3LYP/6-311 d,p) hybrid functional, and the locations of the true minima were confirmed by vibrational analysis using GAUSSIAN09 (Frisch et al., 2009 ▶).

Crystal data and structure refinement.

The crystal data and structure refinement parameters were summarized in Table 1.

Crystal data and structure refinement details for compound 4a and 5a are shown in Table 1.

The details of the data collection, structure refinement, and model quality are shown in Table S2 of the Supporting Information.

The data for structure refinement were collected in steps of 0.015°, each 10 s over the 2 θ range from 15 to 120°.

Crystal data, data collection and structure refinement details are summarized in Table 1 ▶.

A summary of the data collection and structure refinement information for 1-A LT, 1-A HT,[ 16b] 1-B LT and 3, as well as unit cell parameters for 1-B HT, is provided in Table 3. Crystal structures of compounds 1-MeOH, 1-EtOH, 1- i PrOH and 2 were reported previously,[ 16b] and are discussed here in the context of the solid vapour reactions.