Crystallography Open Database

Information card for entry 2102679

Preview

Coordinates	2102679.cif
Original IUCr paper	HTML
External links	AMCSD

Structure parameters

Mineral name	Datolite
Formula	B Ca H O5 Si
Calculated formula	B Ca H O5 Si
Title of publication	Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data
Authors of publication	Ivanov, Yury; Belokoneva, Elena
Journal of publication	Acta Crystallographica Section B
Year of publication	2007
Journal volume	63
Journal issue	1
Pages of publication	49 - 55
a	9.646 ± 0.006 Å
b	7.62 ± 0.004 Å
c	4.839 ± 0.003 Å
α	90°
β	90.14 ± 0.05°
γ	90°
Cell volume	355.7 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0138
Weighted residual factors for all reflections included in the refinement	0.0194
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282548 (current)	2023-04-10	cif/ Removed the '_amcsd_database_code' data item from multiple entries since the values were outdated and no longer relevant.	2102679.cif
282068	2023-03-26	cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop.	2102679.cif
282053	2023-03-24	cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs.	2102679.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2102679.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102679.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102679.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102679.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2102679.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2102679.cif
1212	2010-06-10	cif/ Inserting AMCSD numbers for the automatically recognised series 1, 2, 4, 5 and 8 CIFs.	2102679.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2102679.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102679.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2102679.cif