Crystallography Open Database

Information card for entry 2102129

Preview

Coordinates	2102129.cif
Original IUCr paper	HTML

Structure parameters

Common name	Dehydrated Ca-A zeolite
Formula	Al96 Ca48 O384 Si96
Calculated formula	Al96 Ca51.328 O384 Si96
Title of publication	Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data
Authors of publication	Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	5
Pages of publication	766 - 772
a	24.47 Å
b	24.47 Å
c	24.47 Å
α	90°
β	90°
γ	90°
Cell volume	14652 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	226
Hermann-Mauguin space group symbol	F m -3 c
Hall space group symbol	-F 4a 2 3
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.066
Weighted residual factors for all reflections	0.0623
Weighted residual factors for significantly intense reflections	0.0623
Goodness-of-fit parameter for all reflections	2.38
Goodness-of-fit parameter for significantly intense reflections	2.38
Diffraction radiation wavelength	0.248 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281110 (current)	2023-02-23	cif/2/10/ (saulius@tasmanijos-velnias) Adding the '_cod_data_source_block' to the entries 2102127, 2102128 and 2102129 after consulting the original supplementary CIF of the paper.	2102129.cif
209443	2018-08-07	cif/2/10/21/ Changing the symmetry operation id associated with operation '1/2+X,1/2+Y,Z' in entries 2102127, 2102128, 2102129 from '144' to '145' in order to make all of the id values unique.	2102129.cif
208248	2018-06-10	cif/2/10/21/ Updating space group information in entries 2102127, 2102128, 2102129.	2102129.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.	2102129.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.	2102129.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102129.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102129.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.	2102129.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102129.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.	2102129.cif