Crystallography Open Database

Information card for entry 4116661

Preview

Coordinates	4116661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H43 Cl2 Fe4 O4 P Ru
Calculated formula	C46 H43 Cl2 Fe4 O4 P Ru
SMILES	[Ru]12345(Cl)(Cl)([P]([c]67[Fe]89%10%11%12%13%14%15([Fe]%16%17%18%19%20%21%22%23([Fe]%24%25%26%27%28%298([Fe]8%30%31%329%16([C]%18%24=O)([C]%11%19=O)([C]%12%25=O)[cH]9[cH]8[cH]%30[cH]%31[cH]%329)([C]%10%17=O)[cH]8[cH]%26[cH]%27[cH]%28[cH]%298)[cH]8[cH]%20[cH]%21[cH]%22[cH]%238)[cH]([cH]%13[cH]6%14)[cH]7%15)(c6ccccc6)c6ccccc6)[cH]6[c]1([cH]2[cH]3[c]4([cH]56)C)C(C)C
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	28.1184 ± 0.0005 Å
b	9.5734 ± 0.0002 Å
c	14.8812 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4005.85 ± 0.11 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections	0.1178
Weighted residual factors for significantly intense reflections	0.0994
Goodness-of-fit parameter for all reflections	1.042
Goodness-of-fit parameter for significantly intense reflections	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKαlpha
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.	4116661.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.	4116661.cif
72803	2013-01-30	cif/ Adding structures of 4116661 via cif-deposit CGI script.	4116661.cif