BRUKER APEX III SOFTWARE
Data reduction and absorption correction were performed with the SAINT 28 and SADABS 29 software packages, respectively. One ethylene group is disordered over two orientations in a 0.502 (6):0.498 (6) ratio. Single crystal X-ray diffraction (SCXRD) data were collected for 1 at 299 K using Graphite monochromated Mo K ( 0.71073 ) on a Bruker D8 QUEST Apex III CCD area detector diffractometer. 7778 unique reflections (Rint 0.0280, Rs 0.0179) were used in all calculations. Bruker is committed to keeping its customers informed and would like to share news of our exclusive events, webinars and. CiteSeerX - Document Details (Isaac Councill, Lee Giles, Pradeep Teregowda): disorder in main residue R factor 0.028 wR factor 0.072 data-to-parameter ratio 11.7. The Fe atom is displaced by 0.219 (2) A ˚ toward the trifluoromethanesulfonate anion from the 24-atom mean plane of the porphyrin, resulting in a distorted FeN4O square-based pyramidal geometry. An orange block shaped single crystal (0.29 0.24 0.16 mm) was selected and 48532 reflections measured using a Bruker APEX-2 CCD diffractometer (w and f scans, sealed tube, lMoKa 0.71073, 4.06 2q 60.2). The title compound,, is an iron(III) porphyrin complex with the trifluoromethanesulfonate anion as an axial ligand. 6731 reflections 452 parameters Z =2 Mo K radiation = 0.56 mm 1 T = 100 (2) K 0.52 0.36 0.35 mm 17956 measured reflections 6731 independent reflections 6207 reflections with I>2 (I) Rint = 0.019 26 restraints H-atom parameters constrained max = 1.02 e A ˚ 3 min = 0.65 e A ˚ 3 Key indicators: single-crystal X-ray study T = 100 K mean (C–C) = 0.003 A˚ disorder in main residue R factor = 0.038 wR factor = 0.107 data-to-parameter ratio = 14.9.
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