Crystallography Open Database

Information card for entry 4112318

Preview

Coordinates	4112318.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Cu(2-pymo)2)2RbNO3(H2O)]n.nMeOH
Formula	C17 H20 Cu2 N9 O10 Rb
Calculated formula	C17 Cu2 N9 O9 Rb
Title of publication	Mineralomimetic Sodalite- and Muscovite-Type Coordination Frameworks. Dynamic Crystal-to-Crystal Interconversion Processes Sensitive to Ion Pair Recognition
Authors of publication	Elisa Barea; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	3014 - 3015
a	18.7829 ± 0.0019 Å
b	11.0197 ± 0.0011 Å
c	11.4504 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2370 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178894 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/23.	4112318.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.	4112318.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4112318.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112318.cif
64702	2012-08-23	cif/ Adding structures of 4112318 via cif-deposit CGI script.	4112318.cif