Crystallography Open Database

Information card for entry 4089078

Preview

Coordinates	4089078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H65 I6 O2 Sm3
Calculated formula	C41.5 H65 I6 O2 Sm3
SMILES	[Sm]1234567([I][Sm]89%10%11%12%13([I][Sm]%14%15%16%17([I]1)([I]28)([I]39)(I)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)([O]1CCCC1)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)([O]1CCCC1)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C.c1(ccccc1)C
Title of publication	Donor-Solvent-Dependent Cluster Formation of (C5Me5)SmI2(THF)x-Type Half-Sandwich Complexes
Authors of publication	Bienfait, André M.; Wolf, Benjamin M.; Törnroos, Karl W.; Anwander, Reiner
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	21
Pages of publication	3743
a	20.1017 ± 0.0014 Å
b	25.3863 ± 0.0017 Å
c	25.8617 ± 0.0018 Å
α	90°
β	106.072 ± 0.001°
γ	90°
Cell volume	12681.6 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2232
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
252052 (current)	2020-05-14	cif/4 Fixing Z values and formulae	4089078.cif
237970	2019-11-24	cif/ Adding structures of 4089078 via cif-deposit CGI script.	4089078.cif