Crystallography Open Database

Information card for entry 7027561

Preview

Coordinates	7027561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Br N O7 Re
Calculated formula	C18 H21 Br N O7 Re
SMILES	[Re]1(Br)([n]2c([C@H]3[O]1[C@H](C)[C@H](O3)C)cccc2C1O[C@H](C)[C@H](O1)C)(C#[O])(C#[O])C#[O]
Title of publication	A detailed NMR study of the solution stereodynamics in tricarbonylrhenium(I) halide complexes of the non-racemic chiral ligand 2,6-bis[(4R,5R)-dimethyl-1,3-dioxan-2-yl]pyridine (L1) and the molecular structure of fac-[ReBr(CO)3(L1)] †
Authors of publication	Heard, Peter J.; King, Paul M.; Bain, Alex. D.; Hazendonk, Paul; Tocher, Derek A.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	24
Pages of publication	4495
a	9.231 ± 0.002 Å
b	11.296 ± 0.002 Å
c	10.975 ± 0.002 Å
α	90°
β	106.06 ± 0.03°
γ	90°
Cell volume	1099.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for all reflections	0.1225
Weighted residual factors for significantly intense reflections	0.1082
Goodness-of-fit parameter for all reflections	1.03
Goodness-of-fit parameter for significantly intense reflections	0.996
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
179981 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75.	7027561.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.	7027561.cif
95476	2014-01-28	cif/ Adding structures of 7027561 via cif-deposit CGI script.	7027561.cif