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Sodium Trans-Bis(methyliminodiacetato)Chromate(Ⅲ)의 두가지 다른 空間群 P1 ̄와 A2/n間의 相互 變換
李珍昊,宋柱昊,崔成山,郭相姬,吳美蘭,박성진,李揆旺,徐廷善,徐日煥 충남대학교 1996 忠南科學硏究誌 Vol.23 No.1
The structure of sodium trans-bis(methyliminodiacetato) chromate(Ⅲ), C_10H_14O_8N_2CrNa, has been elucidated with two space groups P 1-; a=8.9856(6), b=13.308(1), c=6.261(1)Å, α=76.38(1), β=110.361(9), r=107.394(6)˚, V=662(2)Å^3, Z=2, μ=0.47mn^(-1), d=1.831Mg/㎥, R=0.0295 for 1901 independent reflections with F^2>2σ(F^2), and A2/n; a=13.65(5), b=6.261(1), c=16.85(6)Å, β=113.05(1)˚, V=1324(7)Å^3, Z=4, R=0.0287 for 1013 independent reflections with F^2>2σ(F^2). There are two different asymmetric half molecules in triclinic system and one asymmetric half molecule in monoclinic system. The structures of three different molecules are very similar in conformations. The four carboxyl O atoms and the two imino N atoms in each molecule produce a distorted octahedral coordination geometry around the Cr atom. The average distances of Cr-O(carboxyl) and Cr-N(imino) are 1.956 and 2.061Å respectively. Molecules are held together by ionic forces. In this paper, it has been also shown that the cell constants, Miller indices, atomic coordinates, lattice directions and reciprocal lattices of the two space groups can be mutually transformed.
4-N,N-Dimethylamino-4'-N'- Mothy1-stilbazolium tosylate의 수화물
홍형기,윤춘섭,서일환,이진호,최성산,오미란,Hong Hyung-Ki,Yoon Choon Sup,Suh Il-Hwan,Lee Jin-Ho,Choi Sung-San,Oh Mi-Ran,Marder Seth R. Korea Crystallographic Association 1997 韓國結晶學會誌 Vol.8 No.1
표제화합물의 결정구조는 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium, $C_{16}H_{19}N_2$와 tosylate, $C_7H_7SO_3$의 불연속한 이분자체로 구성되어 있다. 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium 분자는 중간에 있는 C=C double bond에서 trans conformation을 가지고 있으며 phenyl 및 pyridyl ring들간의 이면각은 $5.7(2)^{\circ}$을 이루어 전분자는 $0.138(8){\AA}$ 내에서 평면을 이루고 있다. Tosylate 분자들은 거리가 각각 2.855(9) and $2.899(8){\AA}$인 O-H...O 수소결합으로 연결된 이분자체를 나타내고 있다. 이 두 분자간의 가장 가까운 거리는 O(3)와 C(16) 원자간의 $3.10(1){\AA}$이다. The crystal structure of the title compound consists of discrete 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium, $C_{16}H_{19}N_2$, and tosylate, $C_7H_7SO_3$, dimer. The 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium molecule has a trans conformation at the central C=C double bond: the dihedral angle between the phenyl and the pyridyl rings is $5.7(2)^{\circ}$ and the whole molecule is planar within $0.138(8){\AA}$. Tosylate molecules display hydrogen-bonded dimers with the O-H...O distances of 2.855(9) and $2.899(8){\AA}$, respectively. The shortest intermolecular contact is the distance $3.10(1){\AA}$ between O(3) and C(16).
徐日煥,李珍昊,郭相姬,崔成山 충남대학교 기초과학연구소 1995 忠南科學硏究誌 Vol.22 No.2
Triclinic, monoclinic, orthorhombic systems에서 primitive이면서 centrosymmetric space group이면 8가지 對稱中心點中 任意의 한 點을 原點으로 指定하기 爲하여 3個의 structure factor에게 任意의 phase를 割當할 수 있음을 보였다. 이들 phase들은 direct method에서 structure factor의 phase를 決定해가는 basic set이 될 수 있다. In any primitive and centrosymmetric space group in the triclinic, monoclinic, or orthorhombic systems, arbitrary signs can be allocated to three reflections in order to specify the origin at one of the eight centers of symmetry. These signs form a basic set, from which more and more signed reflections emerge in the process of direct method.