Crystallography Open Database

Information card for entry 7027219

Preview

Coordinates	7027219.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sodium-cobalt propylene diphosphonate
Chemical name	NaCo2(O3PCH2CH2CH2PO3)(OH)
Formula	C3 H7 Co2 Na O7 P2
Calculated formula	C3 H7 Co2 Na O7 P2
Title of publication	Chains, planes, and tunnels of metal diphosphonates: synthesis, structure, and characterization of Na3Co(O3PCH2PO3)(OH), Na3Mg(O3PCH2PO3)F·H2O, Na2Co(O3PCH2PO3)·H2O, NaCo2(O3PCH2CH2CH2PO3)(OH), and Co2(O3PCH2PO3)(H2O)
Authors of publication	Distler, Anne; Lohse, Douglas L.; Sevov, Slavi C.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	11
Pages of publication	1805
a	6.123 ± 0.001 Å
b	16.634 ± 0.003 Å
c	18.78 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1912.7 ± 0.6 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	0.1122
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for all reflections	0.1467
Weighted residual factors for significantly intense reflections	0.1121
Goodness-of-fit parameter for all reflections	1.097
Goodness-of-fit parameter for significantly intense reflections	1.083
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
179978 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/72.	7027219.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.	7027219.cif
95161	2014-01-28	cif/ Adding structures of 7027216, 7027217, 7027218, 7027219, 7027220 via cif-deposit CGI script.	7027219.cif