Crystallography Open Database

Information card for entry 7000189

Preview

Coordinates	7000189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 Cl Mn N O4 P Pd
Calculated formula	C38 H36 Cl Mn N O4 P Pd
SMILES	[Pd]1(Cl)(c2ccccc2[C@H](C)[N]1(C)C)[P]([C]12=[C]3([Mn]451(C3[C@H]([CH]5=[CH]24)c1ccccc1)(C#[O])(C#[O])C#[O])OC)(c1ccccc1)c1ccccc1
Title of publication	First example of an enantiopure planar chiral ligand built on a (η5-cyclohexadienyl)Mn(CO)3 scaffold
Authors of publication	Cetiner, Derya; Jacques, Béatrice; Payet, Elina; Chavarot-Kerlidou, Murielle; Rose-Munch, Françoise; Rose, Eric; Tranchier, Jean-Philippe; Herson, Patrick
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	1
Pages of publication	27 - 29
a	11.3085 ± 0.0019 Å
b	15.525 ± 0.003 Å
c	20.7 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3634.2 ± 1.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for all reflections	0.0727
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	0.9775
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
209572 (current)	2018-08-11	cif/7/ Updating bibliography in entries 7000188-7000189, 7030741-7030742. Marking entries 7030741-7030742 as duplicates of entries 7000188-7000189.	7000189.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7000189.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7000189.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7000189.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000189.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7000189.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000189.cif