Crystallography Open Database

Information card for entry 4511384

Preview

Coordinates	4511384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H60 Cd3 F2 N6 O16
Calculated formula	C62 H60 Cd3 F2 N6 O16
Title of publication	Stepwise Host‒Guest [2 + 2] Photoreaction in a Hydrogen-Bonded One-Dimensional Coordination Polymer to a Two-Dimensional Layered Structure
Authors of publication	Medishetty, Raghavender; Tandiana, Rika; Vittal, Jagadese J.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3186
a	41.702 ± 0.005 Å
b	9.8988 ± 0.0013 Å
c	18.444 ± 0.002 Å
α	90°
β	103.422 ± 0.003°
γ	90°
Cell volume	7405.7 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1403
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.2525
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511384.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4511384.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 {}'	4511384.cif
119031	2014-07-05	cif/ Updating files of 4511383, 4511384, 4511385 Original log message: Adding full bibliography for 4511383--4511385.cif.	4511384.cif
117792	2014-06-18	cif/ Adding structures of 4511383, 4511384, 4511385 via cif-deposit CGI script.	4511384.cif