Crystallography Open Database

Information card for entry 4116662

Preview

Coordinates	4116662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H40 Fe8 O9
Calculated formula	C49 H40 Fe8 O9
SMILES	[Fe]123456789([Fe]%10%11%12%13%14%15%16%17([Fe]%18%19%20%21%22%231([Fe]1%24%25%262%10([C]3%18=O)([C]%12%19=O)([C]5%13=O)[cH]2[cH]1[cH]%24[cH]%25[cH]%262)([C]4%11=O)[cH]1[c]%20([cH]%21[cH]%22[cH]%231)C(O)[c]12[cH]3[Fe]45%10%11%12%13%181([Fe]1%19%20%21%22%23%24%25([Fe]%26%27%28%29%30%314([Fe]4%32%33%3451([C]%10%26=O)([C]%20%27=O)([C]%12%21=O)[cH]1[cH]4[cH]%32[cH]%33[cH]%341)([C]%11%19=O)[cH]1[cH]%28[cH]%29[cH]%30[cH]%311)[cH]1[cH]%25[cH]%24[cH]%23[cH]%221)[cH]2[cH]%13[cH]3%18)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	Functionalization of Cp4Fe4(CO)4: Contrasts and Comparisons with Ferrocene
Authors of publication	Mark D. Westmeyer; Mark A. Massa; Thomas B. Rauchfuss; Scott R. Wilson
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	114 - 123
a	30.471 ± 0.003 Å
b	9.5138 ± 0.0008 Å
c	15.0487 ± 0.0013 Å
α	90°
β	110.752 ± 0.002°
γ	90°
Cell volume	4079.5 ± 0.6 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1133
Residual factor for significantly intense reflections	0.088
Weighted residual factors for all reflections	0.185
Weighted residual factors for significantly intense reflections	0.1657
Goodness-of-fit parameter for all reflections	1.303
Goodness-of-fit parameter for significantly intense reflections	1.318
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
178937 (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 4/11/66.	4116662.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.	4116662.cif
72804	2013-01-30	cif/ Adding structures of 4116662 via cif-deposit CGI script.	4116662.cif