ICSD Findit 教程

Findit / ICSD The first view of Findit/ICSD looks approximately as below. Choose the search icon (the only available active icon) to start searching the database. When entering Findit, one can specify searches with different criteria l Chemistry l Crystal data l Reduced cell l Symmetry l Reference Here below I have chosen to search for compounds containing S, Cl and Fe together with the criterion that the crystal system should be triclinic, monoclinic or orthorhombic. Clicking the yellow “search” button in the lower right of the window starts the search, which may take a considerable time… Previous version of search software were much faster but this one may be better in other ways… The result of the search is shown below. In total 11 different compound was found matching the search criteria. Use the icon “check/uncheck page” to check all boxes in the list of hits. If you know exactly what you want to keep and continue working on, just select a few of the hits. In principle now you can use the visualising software delivered by NIST/ICSD with the icon most far to the right in the Findit-window. This is however not recommended here, at least not in the beginning as we want to store the hits in an external file in the cif-format. Of course you should experiment with the NIST/Findit visualiser as it has some features not found in some other visualiser, for example the ability to simulate powder patterns for each hit. But this is not part of this short indtroduction. Part of the cif output for the grey marked hit is shown in the lower part of ICSD 1 window. For more details of the cif format look up the international crystallography union homepage: www.iucr.org or the Swedish mirror site: at SU. Export all of the checked hits to a file in the cif format. Note that you should not use file/”save search results” unless you will continue working with the findit software. Cif format is much more general and we will have use of it in other circumstances. Select where to store the file: In the display below I have chose to store it at C:\kurser\struktur\ht03\icsd.cif The natural place for storing your own data will be D:\skurs\myname\ at least when running examples at the course of structural chemistry… The need for discipline and order cannot be underestimated when dealing with computers and modern software, producing files in an increasing rate. Well, actually storing the file looks something like this. And part of the file looks like this: data_14227-ICSD #?2003 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States.  All rights reserved. _database_code_ICSD                14227 _audit_creation_date              1980/12/31 _chemical_name_systematic ; Tetrasulfurtetraimide Iron(III) Chloride - Alpha ; _chemical_formula_structural      'S4 N4 Fe Cl3' _chemical_formula_sum              'Cl3 Fe1 N4 S4' _publ_section_title ; S4 N4 und seine Derivate: alpha-Fe Cl3*(S4 N4), ein Uebergangsmetallkomplex mit dem S4 N4-Ligand ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) ; 1980 35 855 859 ZNBAD2 _publ_author_name                  'Thewalt, U.' _cell_length_a                    6.360(2) _cell_length_b                    13.066(4) _cell_length_c                    12.686(5) _cell_angle_alpha                  90. _cell_angle_beta                  99.43(3) _cell_angle_gamma                  90. _cell_volume                      1039.96 _cell_formula_units_Z              4 _symmetry_space_group_name_H-M    'P 1 21/c 1' _symmetry_Int_Tables_number        14 _refine_ls_R_factor_all            0.053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1    'x, -y-1/2, z-1/2' 2    '-x, -y, -z' 3    '-x, y-1/2, -z-1/2' 4    'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Cl1-      -1 Fe3+      3 N3-      -3 S3+      3 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens Fe1 Fe3+ 4 e 0.2222(2) 0.0095(1) 0.1874(1) 1. 0 Cl1 Cl1- 4 e 0.0972(5) -.1149(2) 0.0814(2) 1. 0 Cl2 Cl1- 4 e 0.4450(4) 0.1025(2) 0.1151(2) 1. 0 Cl3 Cl1- 4 e 0.3631(4) -.0525(2) 0.3426(2) 1. 0 S1 S3+ 4 e -.1318(4) 0.0893(2) 0.3260(2) 1. 0