Crystallography Open Database

Information card for entry 2229941

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Coordinates	2229941.cif
Structure factors	2229941.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[aqua(benzoato-κ^2^<i>O</i>,<i>O</i>')(benzoic acid-κ<i>O</i>)calcium]-μ~3~-benzoato- κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
Formula	C21 H18 Ca O7
Calculated formula	C21 H18 Ca O7
SMILES	[Ca]123([OH2])([O]=C(O)c4ccccc4)([O]=C(O1)c1ccccc1)[O]=C(c1ccccc1)[O]2[Ca]12([OH2])([O]=C(O)c4ccccc4)([O]=C(O1)c1ccccc1)[O]3=C(c1ccccc1)[O]2[Ca]12([OH2])([O]=C(O)c5ccccc5)([O]=C(O1)c1ccccc1)[O]=C(c1ccccc1)O2
Title of publication	<i>catena</i>-Poly[[aqua(benzoato-κ^2^<i>O</i>,<i>O</i>')(benzoic acid-κ<i>O</i>)calcium]-μ~3~-benzoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
Authors of publication	Azizov, Olimjon; Kadirova, Zukhra; Azizov, Tohir; Tolipov, Samat; Ibragimov, Bakhtiyar
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	m597
a	15.5535 ± 0.0003 Å
b	6.61183 ± 0.00016 Å
c	20.1828 ± 0.0004 Å
α	90°
β	94.375 ± 0.0018°
γ	90°
Cell volume	2069.49 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181220 (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 2/22/99.	2229941.cif 2229941.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.	2229941.cif 2229941.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229941.cif 2229941.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.	2229941.cif 2229941.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229941.cif 2229941.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2229941.cif 2229941.hkl
19996	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2229941 via cif-deposit CGI script.	2229941.cif