Crystallography Open Database

Information card for entry 7110631

Preview

Coordinates	7110631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H104 Cl2 Cr7 N28 O6
Calculated formula	C104 H104 Cl2 Cr7 N28 O6
SMILES	[Cr]1234([Cr]5678[Cr]9%10%11%12[Cr]%13%14%15%16[Cr]%17%18%19%20[Cr]%21%22%23%24[Cr](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.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	A linear metal string [Cr7(μ7-teptra)4Cl2] complex with delocalized heptachromium(II) multiple bonds (teptraH3 = tetrapyridyltriamine)
Authors of publication	Chen, Yu-Hua; Lee, Chung-Chou; Wang, Chih-Chieh; Lee, Gene-Hsiang; Lai, Shie-Yang; Li, Feng-Yin; Mou, Chung-Yuan; Peng, Shie-Ming
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	17
Pages of publication	1667
a	35.2074 ± 0.0002 Å
b	15.0195 ± 0.0003 Å
c	19.6563 ± 0.0004 Å
α	90°
β	98.615 ± 0.001°
γ	90°
Cell volume	10276.9 ± 0.3 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1534
Residual factor for significantly intense reflections	0.1123
Weighted residual factors for all reflections	0.3228
Weighted residual factors for significantly intense reflections	0.2945
Goodness-of-fit parameter for all reflections	1.143
Goodness-of-fit parameter for significantly intense reflections	1.238
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
180220 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110631.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.	7110631.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 {}'	7110631.cif
95558	2014-01-28	cif/ Adding structures of 7110631 via cif-deposit CGI script.	7110631.cif