Crystallography Open Database

Information card for entry 2018700

2018699 << 2018700 >> 2018701

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Coordinates	2018700.cif
Structure factors	2018700.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-poly[[aquapyridinecadmium(II)]μ~3~-{4,4'-[(2,4,6-trimethyl- 1,3-phenylene)bis(methylene)]dibenzoato}]
Formula	C30 H29 Cd N O5
Calculated formula	C30 H29 Cd N O5
SMILES	[Cd]12([OH2])([n]3ccccc3)OC(=O)c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C3=[O][Cd]4([OH2])(O3)([n]3ccccc3)OC(c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C(=[O]1)O2)=[O][Cd]12([OH2])([n]3ccccc3)OC(=[O]4)c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C3=[O][Cd]([OH2])(O3)([n]3ccccc3)OC(c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C(=[O]1)O2)=[O]
Title of publication	Biphase synthesis of a one-dimensional coordination polymer based on a dinuclear Cd^II^ secondary building unit and a novel semi-rigid dicarboxylate
Authors of publication	Zhang, Xiaolai; Ying, Weiyong
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m333 - m335
a	40.058 ± 0.004 Å
b	5.9102 ± 0.0005 Å
c	24.142 ± 0.002 Å
α	90°
β	111.723 ± 0.001°
γ	90°
Cell volume	5309.7 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0535
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1
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
180856 (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 2/01/87.	2018700.cif 2018700.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.	2018700.cif 2018700.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018700.cif 2018700.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.	2018700.cif 2018700.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2018700.cif 2018700.hkl
71105	2013-01-18	cif/ Adding structures of 2018700 via cif-deposit CGI script.	2018700.cif