二水合草酸-使用高分辨率中子粉末衍射的精确低温结构研究

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1994-06-01 DOI:10.1107/S0108768193011656

A. Lehmann, P. Luger, C. Lehmann, R. Ibberson

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引用次数: 13

摘要

二水合氘化草酸，c2d4 . 2d2o, M r =132.10，单斜，P2 1 /n, Z=2。在100 K时，a=6.13338 (6)， b=3.50018 (1)， c=11.98334 (3) a， β= 106.0599 (2) o, V=247.218 a 3, x =1.694 g cm -3， χ 2 =1.93。15 K时，a=6.13661 (4)， b=3.47501 (1)， c=11.97044 (2) a， β=105.9778 (1) o, V=245.406 a 3, x =1.706 g cm -3， χ 2 =2.59。在15和100 K的温度下，用完全氘化的二水合草酸记录了高分辨率的中子粉末衍射数据，该数据已被广泛用作晶体学标准，以评估中子粉末衍射数据在电荷密度研究中的潜在用途

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Oxalic acid dihydrate - an accurate low-temperature structural study using high-resolution neutron powder diffraction

Deuterated oxalic acid dihydrate, C 2 D 4 .2D 2 O, M r =132.10, monoclinic, P2 1 /n, Z=2. At 100 K, a=6.13338 (6), b=3.50018 (1), c=11.98334 (3) A, β= 106.0599 (2) o , V=247.218 A 3 , D x =1.694 g cm -3 , χ 2 =1.93. At 15 K, a=6.13661 (4), b=3.47501 (1), c=11.97044 (2) A, β=105.9778 (1) o , V=245.406 A 3 , D x =1.706 g cm -3 , χ 2 =2.59. High-resolution neutron powder diffraction data have been recorded at temperatures of 15 and 100 K on fully deuterated oxalic acid dihydrate, which has been widely used as a crystallographic standard, in order to assess in particular the potential use of neutron powder diffraction data for charge-density studies

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Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry

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