Crystallography Open Database

Information card for entry 4319647

4319646 << 4319647 >> 4319648

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Coordinates	4319647.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
Formula	C38 H32 Fe O8 P2
Calculated formula	C38 H32 Fe O8 P2
SMILES	[FeH2]([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)(C#[O])C#[O]
Title of publication	Crystal Structure, Mössbauer Spectra, and Thermal Behavior of H2Fe(CO)2[P(OPh)3]2
Authors of publication	Vladimir Arion; Jean-Jacques Brunet; Denis Neibecker
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2628 - 2630
a	9.6397 ± 0.0012 Å
b	10.441 ± 0.0013 Å
c	18.381 ± 0.002 Å
α	102.148 ± 0.015°
β	94.667 ± 0.015°
γ	107.402 ± 0.014°
Cell volume	1705 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179276 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/96.	4319647.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4319647.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319647.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319647.cif
16448	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319647 via cif-deposit CGI script.	4319647.cif