Crystallography Open Database

Information card for entry 7203960

7203959 << 7203960 >> 7203961

Preview

Coordinates	7203960.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C88 H88 N8 Ni3 O9
Calculated formula	C88 H88 N8 Ni3 O9
SMILES	[Ni]1234[O]5c6cc(N(CC)CC)ccc6C=[N]2c2ccc6ccccc6c2c2c([N]3=Cc3c([O]1[Ni]165([O](C(=O)C)[Ni]578([O]1c1cc(N(CC)CC)ccc1C=[N]8c1ccc8ccccc8c1c1c([N]5=Cc5c([O]67)cc(N(CC)CC)cc5)ccc5ccccc15)[OH2])[O]=C(O4)C)cc(N(CC)CC)cc3)ccc1ccccc21
Title of publication	Synthesis, crystal structure and solid state NLO properties of a new chiral bis(salicylaldiminato)nickel(ii) Schiff-base complex in a nearly optimized solid state environment
Authors of publication	Averseng, Frédéric; Lacroix, Pascal G.; Malfant, Isabelle; Dahan, Françoise; Nakatani, Keitaro
Journal of publication	Journal of Materials Chemistry
Year of publication	2000
Journal volume	10
Journal issue	4
Pages of publication	1013
a	12.9998 ± 0.001 Å
b	16.1021 ± 0.0016 Å
c	36.377 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7614.58 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.1035
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7203960.cif
180370	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39.	7203960.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.	7203960.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'	7203960.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7203960.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203960.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203960.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/.	7203960.cif