Crystallography Open Database

Information card for entry 4116277

Preview

Coordinates	4116277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H59 Cl11 N28 Ni7
Calculated formula	C83 H59 Cl11 N28 Ni7
SMILES	[Ni]1234([Ni]5678[Ni]9%10%11%12[Ni]%13%14%15%16[Ni]%17%18%19%20[Ni]%21%22%23%24[Ni](Cl)([n]%25c(N%21c%21[n]%17c(N%13c%13[n]9c(N5c5[n]1cccc5)ccc%13)ccc%21)cccc%25)([n]1c(N%22c5[n]%18c(N%14c9[n]%10c(N6c6[n]2cccc6)ccc9)ccc5)cccc1)([n]1c(N%23c2[n]%19c(N%15c5[n]%11c(N7c6[n]3cccc6)ccc5)ccc2)cccc1)[n]1c(N%24c2[n]%20c(N%16c3[n]%12c(N8c5[n]4cccc5)ccc3)ccc2)cccc1)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Metal String Complexes: Synthesis and Crystal Structure of [Ni4(μ4-phdpda)4] and [Ni7(μ7-teptra)4Cl2] (H2phdpda = N-Phenyldipyridyldiamine and H3teptra = Tetrapyridyltriamine)
Authors of publication	Shie-Yang Lai; Tzu-Wei Lin; Yu-Hua Chen; Chih-Chieh Wang; Gene-Hsiang Lee; Ming-hwa Yang; Man-kit Leung; Shie-Ming Peng
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	250 - 251
a	19.7542 ± 0.0007 Å
b	16.9432 ± 0.0005 Å
c	28.5946 ± 0.0009 Å
α	90°
β	95.868 ± 0.001°
γ	90°
Cell volume	9520.4 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1506
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for all reflections	0.302
Weighted residual factors for significantly intense reflections	0.246
Goodness-of-fit parameter for all reflections	1.072
Goodness-of-fit parameter for significantly intense reflections	1.215
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
178933 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116277.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.	4116277.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4116277.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116277.cif
70863	2013-01-10	cif/ Adding structures of 4116277 via cif-deposit CGI script.	4116277.cif