Crystallography Open Database

Information card for entry 7203955

7203954 << 7203955 >> 7203956

Preview

Coordinates	7203955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H130 Cl2 O10
Calculated formula	C97 H120 Cl2 O10
Title of publication	Interplay between cone and partial-cone geometry in doubly-bridged calix[8]arenes investigated by X-ray and 2D NMR
Authors of publication	Geraci, Corrada; Bottino, Alessandra; Piattelli, Mario; Gavuzzo, Enrico; Neri, Placido
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	2
Pages of publication	185
a	17.739 Å
b	21.05 Å
c	16.878 Å
α	108.7°
β	103.6°
γ	72.7°
Cell volume	5631.07 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.147
Residual factor for significantly intense reflections	0.147
Weighted residual factors for all reflections	0.154
Weighted residual factors for significantly intense reflections	0.154
Goodness-of-fit parameter for all reflections	1.126
Goodness-of-fit parameter for significantly intense reflections	1.126
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209359 (current)	2018-08-02	cif/7/20/39/ Updating the _atom_site_label, _atom_site_aniso_label and _atom_type_symbol data item values to establish relationships between rows in different loops in entry 7203955.	7203955.cif
209358	2018-08-02	cif/7/20/39/ Adding the _atom_site_type_symbol data item in entry 7203955.	7203955.cif
209357	2018-08-02	cif/7/20/39/ Changing the space group from 'P 1' to 'P -1' in entry 7203955 after consulting the original publication.	7203955.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203955.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.	7203955.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7203955.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7203955.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203955.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.	7203955.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7203955.cif