Crystallography Open Database

Information card for entry 4085690

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Coordinates	4085690.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tris{[T-4-R]-chlorido(methyl 4,6-O-benzylidene-2,3-diamino-2,3-dideoxy-alpha-D-mannopyranoside)pentamethyl-pentahapto-cyclopentadienylrhodium(III)} bistetrafluoridoborate chloride water
Formula	C72 H107 B2 Cl4 F8 N6 O13 Rh3
Calculated formula	C72 H107 B2 Cl4 F8 N6 O13 Rh3
SMILES	[Rh]12345(Cl)([NH2][C@@H]6[C@@H](OC)O[C@H]7[C@@H](O[C@@H](OC7)c7ccccc7)[C@@H]6[NH2]1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Rh]12345(Cl)([NH2][C@@H]6[C@@H](OC)O[C@H]7[C@@H](O[C@@H](OC7)c7ccccc7)[C@@H]6[NH2]1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Rh]12345(Cl)([NH2][C@@H]6[C@@H](OC)O[C@H]7[C@@H](O[C@@H](OC7)c7ccccc7)[C@@H]6[NH2]1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[Cl-].O
Title of publication	Diaminohexopyranosides as Ligands in Half-Sandwich Ruthenium(II), Rhodium(III), and Iridium(III) Complexes
Authors of publication	Böge, Matthias; Fowelin, Christian; Bednarski, Patrick; Heck, Jürgen
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	8
Pages of publication	1507
a	11.9435 ± 0.0004 Å
b	23.2329 ± 0.0008 Å
c	16.4422 ± 0.0006 Å
α	90°
β	105.978 ± 0.001°
γ	90°
Cell volume	4386.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4085690.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4085690.cif
138301	2015-06-05	cif/ Updating files of 4085684, 4085685, 4085686, 4085687, 4085688, 4085689, 4085690, 4085691, 4085692 Original log message: Adding full bibliography for 4085684--4085692.cif.	4085690.cif
136329	2015-05-13	cif/ Adding structures of 4085684, 4085685, 4085686, 4085687, 4085688, 4085689, 4085690, 4085691, 4085692 via cif-deposit CGI script.	4085690.cif