Crystallography Open Database

Information card for entry 4300001

Preview

Coordinates	4300001.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C21 H30 Cl N5 O
Calculated formula	C21 H32 Cl N5 O
SMILES	[Cl-].O.[NH+]1(CCCN2Cc3cccc(CN(CCC1)Cc1cccc(C2)n1)n3)C
Title of publication	Synthesis and Properties of Iron(II) and Manganese(II) Complexes Derived from a Topologically Constrained Pentadentate Ligand
Authors of publication	Simon Collinson; Nathaniel W. Alcock; Ahasuya Raghunathan; Pawan K. Kahol; Daryle H. Busch
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	757 - 764
a	9.4405 ± 0.0001 Å
b	13.3617 ± 0.0001 Å
c	16.71 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2107.82 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for all reflections	0.0832
Weighted residual factors for significantly intense reflections	0.0778
Goodness-of-fit parameter for all reflections	1.085
Goodness-of-fit parameter for significantly intense reflections	1.084
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4300001.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.	4300001.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300001.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300001.cif
19561	2011-05-20	cif/4 Updated CIFs and mysql data for Issue 5 of Inorg. Chem. 2000 files	4300001.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.	4300001.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.	4300001.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300001.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300001.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300001.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300001.cif