From klaus-dieter.liss at gtiit.edu.cn Fri Dec 7 07:39:51 2018 From: klaus-dieter.liss at gtiit.edu.cn (Klaus-Dieter Liss - GTIIT) Date: Fri, 7 Dec 2018 05:39:51 +0000 Subject: [Cod-bugs] KX and Angstrom In-Reply-To: References: Message-ID: Hi, I wonder, whether in the old references, you have taken int account the conversionfrom kX to Angstom: For example, take 9012001 9012002 For Al, a is listed as 4.04145 A, which is a little small as compared to modern values. Multiplying it with the kX to A conversion factor, 1.00202, it evaluates to a=4.0496137 A, which is much closer and consistent with modern values. greetings, Klaus-Dieter -- -- Dr. Klaus-Dieter Liss Professor, Technion - Israel Institute of Technology Materials and Engineering Science Program Materials and Quantum Beam Science Guangdong Technion - Israel Institute of Technology 241 Daxue Lu, Jinping Qu Shantou 515063 Guangdong, China M: klaus-dieter.liss at gtiit.edu.cn, kdliss at technion.ac.il T: +86-0754-88077102 H: +86-136-7612-7052 S: 667052 W: http://www.gtiit.edu.cn/en/ W: http://www.gtiit.edu.cn/en/viewStaff.aspx?staffNo=9 R: Administration Building A324 news: http://mp.weixin.qq.com/s/iqs2dO4EtPXPl8pyCsdmGw From sgrazulis at gmail.com Fri Dec 7 09:05:11 2018 From: sgrazulis at gmail.com (=?UTF-8?Q?Saulius_Gra=c5=beulis?=) Date: Fri, 7 Dec 2018 09:05:11 +0200 Subject: [Cod-bugs] KX and Angstrom In-Reply-To: References: Message-ID: On 07/12/2018 07.39, Klaus-Dieter Liss - GTIIT wrote: > I wonder, whether in the old references, you have taken int account the > conversionfrom kX to Angstom: > > For example, take > 9012001 > 9012002 > For Al, a is listed as 4.04145 A, which is a little small as compared to > modern values. Multiplying it with the kX to A conversion factor, > 1.00202, it evaluates to > a=4.0496137 A, which is much closer and consistent with modern values. > > greetings, Klaus-Dieter Thank you for pointing this out! Indeed, the _cell_length_a reported in the 9012002 seems to be as reported in the paper, in kX. However, Mg cell constants in 9012001 are already recalculated, aren't they? We'll fix the Al cell constants in 9012002 (the CIF specification says that they must be in ?, so we need to convert kx->?). I'll leave the original values in comments and possibly in a spetarate data item, _cod_cell_length_a_kX. Sincerely, Saulius -- Dr. Saulius Gra?ulis Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lietuva (Lithuania) fax: (+370-5)-2234367 / phone (office): (+370-5)-2234353 mobile: (+370-684)-49802, (+370-614)-36366 From klaus-dieter.liss at gtiit.edu.cn Fri Dec 7 09:09:20 2018 From: klaus-dieter.liss at gtiit.edu.cn (Klaus-Dieter Liss - GTIIT) Date: Fri, 7 Dec 2018 07:09:20 +0000 Subject: [Cod-bugs] KX and Angstrom In-Reply-To: References: Message-ID: <39bf876e-673a-12eb-1c27-041caf824419@gtiit.edu.cn> Saulius, thanks for the reply - actually, I haven't checked the Mg values in Detail - as they should come from the same original paper! I worked on the Al side, though! Klaus On 12/07/2018 03:05 PM, Saulius Gra?ulis wrote: > On 07/12/2018 07.39, Klaus-Dieter Liss - GTIIT wrote: >> I wonder, whether in the old references, you have taken int account the >> conversionfrom kX to Angstom: >> >> For example, take >> 9012001 >> 9012002 >> For Al, a is listed as 4.04145 A, which is a little small as compared to >> modern values. Multiplying it with the kX to A conversion factor, >> 1.00202, it evaluates to >> a=4.0496137 A, which is much closer and consistent with modern values. >> >> greetings, Klaus-Dieter > Thank you for pointing this out! Indeed, the _cell_length_a reported in > the 9012002 seems to be as reported in the paper, in kX. > > However, Mg cell constants in 9012001 are already recalculated, aren't they? > > We'll fix the Al cell constants in 9012002 (the CIF specification says > that they must be in ?, so we need to convert kx->?). I'll leave the > original values in comments and possibly in a spetarate data item, > _cod_cell_length_a_kX. > > Sincerely, > Saulius > -- -- Dr. Klaus-Dieter Liss Professor, Technion - Israel Institute of Technology Materials and Engineering Science Program Materials and Quantum Beam Science Guangdong Technion - Israel Institute of Technology 241 Daxue Lu, Jinping Qu Shantou 515063 Guangdong, China M: klaus-dieter.liss at gtiit.edu.cn, kdliss at technion.ac.il T: +86-0754-88077102 H: +86-136-7612-7052 S: 667052 W: http://www.gtiit.edu.cn/en/ W: http://www.gtiit.edu.cn/en/viewStaff.aspx?staffNo=9 R: Administration Building A324 news: http://mp.weixin.qq.com/s/iqs2dO4EtPXPl8pyCsdmGw