Crystallography Open Database

Information card for entry 7012831

Preview

Coordinates	7012831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dibarium bischlorotrisoxalatodiiron(ii) tetrahydrate'
Chemical name	Dibarium bischlorotrisoxalatodiiron(II) tetrahydrate'
Formula	C12 H16 Ba4 Cl4 Fe4 O32
Calculated formula	C12 H16 Ba4 Cl4 Fe4 O32
Title of publication	A new series of layered transition metal oxalates: hydrothermal synthesis, structural and magnetic studies
Authors of publication	Price, Daniel J.; Powell, Annie K.; Wood, Paul T.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	12
Pages of publication	2478
a	22.798 ± 0.005 Å
b	8.297 ± 0.002 Å
c	9.849 ± 0.002 Å
α	90°
β	99.9 ± 0.03°
γ	90°
Cell volume	1835.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0236
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for all reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections	1.071
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179832 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/28.	7012831.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.	7012831.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7012831.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012831.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012831.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	7012831.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7012831.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012831.cif