Crystallography Open Database

Information card for entry 4300780

Preview

Coordinates	4300780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 Cl2 N2 O Zn
Calculated formula	C25 H26 Cl2 N2 O Zn
SMILES	[Zn]1(Oc2c(cc(cc2\C=[NH+]/[C@@H](C)c2ccccc2)C)C=[N]1[C@@H](C)c1ccccc1)(Cl)Cl
Title of publication	Self-Assembly of a Fluorescent Chiral Zinc(II) Complex That Leads to Supramolecular Helices
Authors of publication	Prabhakar, Maddela; Zacharias, Panthapally S.; Das, Samar K.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	8
Pages of publication	2585 - 2587
a	9.614 ± 0.002 Å
b	13.825 ± 0.003 Å
c	18.667 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2481.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.058
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
210171 (current)	2018-08-26	cif/4/30/ Updating bibliography in entries 4300261, 4300780. Marking entry 4300261 as a duplicate of entry 4300780.	4300780.cif
179045	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/07.	4300780.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.	4300780.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300780.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300780.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4300780.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	4300780.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.	4300780.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/'	4300780.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300780.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.	4300780.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)	4300780.cif