Crystallography Open Database

Information card for entry 2017983

2017982 << 2017983 >> 2017984

Preview

Coordinates	2017983.cif
Structure factors	2017983.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[bis(μ-2-sulfonatobenzoato)bis[triaquagadolinium(III)]]- μ-oxalato]
Formula	C16 H20 Gd2 O20 S2
Calculated formula	C16 H20 Gd2 O20 S2
SMILES	[Gd]123([OH2])([OH2])([OH2])(OC(=O)C(=O)O3)OC(c3ccccc3S(=O)(=O)O1)=[O][Gd]13([OH2])([OH2])([OH2])(OC(=[O]2)c2ccccc2S(=O)(=O)O1)[O]=C1C(O3)=[O][Gd]23(O1)([OH2])([OH2])([OH2])[O]=C1O[Gd]([O]=C(O2)c2ccccc2S(=O)(=O)O3)(OS(=O)(=O)c2c1cccc2)([OH2])([OH2])[OH2]
Title of publication	<i>catena</i>-Poly[[bis(μ-2-sulfonatobenzoato)bis[triaquagadolinium(III)]]-μ-oxalato]
Authors of publication	Pan, Tong-Hen; Huang, Kun-Shan; Huang, Chong-En; Lai, Fu-Long; Huang, Chang-Cang
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	m46 - m49
a	7.7597 ± 0.0016 Å
b	8.4998 ± 0.0017 Å
c	10.641 ± 0.002 Å
α	70.98 ± 0.03°
β	87.9 ± 0.03°
γ	70.32 ± 0.03°
Cell volume	622.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
180848 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79.	2017983.cif 2017983.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017983.cif 2017983.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2017983.cif 2017983.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.	2017983.cif 2017983.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017983.cif 2017983.hkl
14261	2011-03-09	Adding the Fobs data for the recenty deposited IUCr structrures.	2017983.cif 2017983.hkl
12168	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 2017983 via cif-deposit CGI script.	2017983.cif