Crystallography Open Database

Information card for entry 4322024

4322023 << 4322024 >> 4322025

Preview

Coordinates	4322024.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Oxophthalocyaninato molibden(V) triiodide
Formula	C32 H16 I3 Mo N8 O
Calculated formula	C32 H16 I3 Mo N8 O
SMILES	II.[I-].N1=c2c3ccccc3c3=Nc4c5c(c6=Nc7c8ccccc8c8n7[Mo](n23)(=O)([n]46)[n]2c1c1ccccc1c2=N8)cccc5
Title of publication	Synthesis, Structure, and Characterization of Oxomolybdenum(V) Phthalocyaninato(2-) Triiodide
Authors of publication	Jan Janczak; Ryszard Kubiak
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2429 - 2433
a	14.441 ± 0.003 Å
b	15.194 ± 0.003 Å
c	14.085 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3090.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179323 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/20.	4322024.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322024.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322024.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322024.cif
19913	2011-05-30	../uploads/cif-deposit/cod/cif Adding structures of 4322024 via cif-deposit CGI script.	4322024.cif