Crystallography Open Database

Information card for entry 7010657

Preview

Coordinates	7010657.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C46 H60 N6 Ni O6
Calculated formula	C46 H60 N6 Ni O6
Title of publication	Diazopyrazolones as weak solvent extractants for copper from ammonia leach solutions †
Authors of publication	Emeleus, Lucy C.; Cupertino, Domenico C.; Harris, Steven G.; Owens, Susan; Parsons, Simon; Swart, Ronald M.; Tasker, Peter A.; White, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	8
Pages of publication	1239
a	10.5849 ± 0.0012 Å
b	14.896 ± 0.002 Å
c	15.153 ± 0.002 Å
α	76.735 ± 0.006°
β	79.025 ± 0.006°
γ	77.539 ± 0.007°
Cell volume	2245.6 ± 0.5 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for all reflections	0.1335
Weighted residual factors for significantly intense reflections	0.1252
Goodness-of-fit parameter for all reflections	1.026
Goodness-of-fit parameter for significantly intense reflections	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7010657.cif
211332	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.	7010657.cif
179810	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/06.	7010657.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.	7010657.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010657.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010657.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7010657.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.	7010657.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010657.cif