Crystallography Open Database

Information card for entry 7101104

Preview

Coordinates	7101104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H172 I46 N18 Sn13
Calculated formula	C58 H144 I46 N18 Sn13
Title of publication	[H3N(CH2)7NH3]8(CH3NH3)2 Sn(IV)Sn(II)12I46 - A Mixed-valent Hybrid Compound with a Uniquely Templated Defect-Perovskite Structure
Authors of publication	Arnold Guloy; Jun Guan; Zhongjia Tang
Journal of publication	Chemical Communications
Year of publication	2005
Journal issue	1
a	26.9174 ± 0.0013 Å
b	26.9174 ± 0.0013 Å
c	12.7329 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	9225.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	136
Hermann-Mauguin space group symbol	P 42/m n m
Hall space group symbol	-P 4n 2n
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for all reflections	0.132
Weighted residual factors for significantly intense reflections	0.1102
Goodness-of-fit parameter for all reflections	1.223
Goodness-of-fit parameter for significantly intense reflections	1.242
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7101104.cif
180113	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/11.	7101104.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7101104.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7101104.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101104.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101104.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101104.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7101104.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7101104.cif
231	2008-03-04	Adding CIF files generated from the Chem-Comm-2005-1_5/ input files.	7101104.cif