Crystallography Open Database

Information card for entry 1567357

Preview

Coordinates	1567357.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Molybdenumhexacarbonyl
Formula	C6 Mo O6
Calculated formula	C6 Mo O6
SMILES	C([Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])#[O]
Title of publication	Refinement of anomalous dispersion correction parameters in single-crystal structure determinations
Authors of publication	Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	5
a	11.74147 ± 0.00013 Å
b	11.22116 ± 0.00009 Å
c	6.35094 ± 0.00005 Å
α	90°
β	90°
γ	90°
Cell volume	836.755 ± 0.013 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.0215
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.62303 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276902 (current)	2022-07-23	cif/ Adding structures of 1567357, 1567358, 1567359, 1567360, 1567361, 1567362, 1567363, 1567364, 1567365, 1567366, 1567367, 1567368, 1567369, 1567370, 1567371, 1567372, 1567373, 1567374, 1567375, 1567376, 1567377 via cif-deposit CGI script.	1567357.cif