From owner-chemistry@ccl.net Mon May 22 15:51:00 2006 From: "Charles McCallum mmccallum() pacific.edu" To: CCL Subject: CCL: Help with Mercury / defining a plane Message-Id: <-31805-060522154547-565-gJKokDZHWSap5rm98+rrIw- -server.ccl.net> X-Original-From: Charles McCallum Content-Type: multipart/alternative; boundary=Apple-Mail-1-366570671 Date: Mon, 22 May 2006 12:09:38 -0700 Mime-Version: 1.0 (Apple Message framework v750) Sent to CCL by: Charles McCallum [mmccallum|,|pacific.edu] --Apple-Mail-1-366570671 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed A colleague of mine is using the program Mercury (http:// www.ccdc.cam.ac.uk/products/csd_system/mercury/downloads/) to define some planes in her crystal structure, and while it is doing what she wants, it is not reporting an error/sum of residuals (or any other uncertainty). I know it is a long shot with this crowd, but does anyone have any experience with this? Either a way to extract this information from the program, or another program that would allow us to define planes including some atom selections, and give residuals would be most appreciated. Cheers, Mike -- C. Michael McCallum http://www.pacific.edu/college/ chemistry/McCallum/cmccallum.html Associate Professor Department of Chemistry, UOP mmccallum .at. pacific .dot. edu (209) 946-2636 v / (209) 946-2607 fax --Apple-Mail-1-366570671 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 A colleague of mine is using the = program Mercury (= http://www.ccdc.cam.ac.uk/products/csd_system/mercury/downloads/) to = define some planes in her crystal structure, and while it is doing what = she wants, it is not reporting an error/sum of residuals (or any other = uncertainty).=A0 I know it is a long shot with this crowd, but does = anyone have any experience with this?=A0 Either a way to extract this = information from the program, or another program that would allow us to = define planes including some atom selections, and give residuals would = be most appreciated.

Cheers,

Mike

=

C. Michael McCallum = =A0 =A0 =A0 = =A0 =A0 = http://www.pacific.edu/college/chemistry/McCallum/cmccallum.html

Associate Professor = =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0

=A0 = =A0

mmccallum .at. pacific .dot. = edu=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 (209) 946-2636 v=A0 / (209) = 946-2607 fax


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= --Apple-Mail-1-366570671--