Crystallography Open Database

Information card for entry 7116226

Preview

Coordinates	7116226.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis(4-ethynyl-N-methyl-3-iodopyridinium)benzene bis(perrhenate)
Formula	C22 H16 I2 N2 O8 Re2
Calculated formula	C22 H16 I2 N2 O8 Re2
Title of publication	Solution and solid-phase halogen and C-H hydrogen bonding to perrhenate.
Authors of publication	Massena, Casey J.; Riel, Asia Marie S.; Neuhaus, George F.; Decato, Daniel A.; Berryman, Orion B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	8
Pages of publication	1417 - 1420
a	6.9841 ± 0.0005 Å
b	34.338 ± 0.003 Å
c	11.4497 ± 0.0009 Å
α	90°
β	99.704 ± 0.002°
γ	90°
Cell volume	2706.6 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.058
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180276 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62.	7116226.cif
130939	2015-02-04	cif/ Updating files of 7116225, 7116226 Original log message: Adding full bibliography for 7116225--7116226.cif.	7116226.cif
129307	2015-01-03	cif/ Adding structures of 7116225, 7116226 via cif-deposit CGI script.	7116226.cif