Crystallography Open Database

Information card for entry 2229696

Preview

Coordinates	2229696.cif
Structure factors	2229696.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[diaqua(2-fluorobenzoato- κ^2^<i>O</i>,<i>O</i>')strontium]-μ~3~-2-fluorobenzoato- κ^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>F</i>] monohydrate]
Formula	C14 H14 F2 O7 Sr
Calculated formula	C14 H14 F2 O7 Sr
SMILES	[Sr]123([OH2])([OH2])(OC(=[O]1)c1ccccc1F)[O]=C(c1ccccc1F)[O]2[Sr]124([OH2])([OH2])(OC(=[O]1)c1ccccc1F)[O]3=C(c1ccccc1F)[O]2[Sr]12([OH2])([OH2])(OC(=[O]1)c1ccccc1F)[O]=C(c1ccccc1F)[O]24.O.O.O
Title of publication	<i>catena</i>-Poly[[[diaqua(2-fluorobenzoato-κ^2^<i>O</i>,<i>O</i>')strontium]-μ~3~-2-fluorobenzoato-κ^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>F</i>] monohydrate]
Authors of publication	Jin, Zhu-Nian
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	m440
a	12.515 ± 0.003 Å
b	6.8232 ± 0.0014 Å
c	19.489 ± 0.004 Å
α	90°
β	93.71 ± 0.03°
γ	90°
Cell volume	1660.7 ± 0.6 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.279
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181217 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96.	2229696.cif 2229696.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229696.cif 2229696.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229696.cif 2229696.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2229696.cif 2229696.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229696.cif 2229696.hkl
19531	2011-05-17	hkl/2/ Adding Fobs data for the latest IUCr deposition.	2229696.cif 2229696.hkl
19163	2011-05-06	../uploads/cif-deposit/cod/cif Adding structures of 2229696 via cif-deposit CGI script.	2229696.cif