Crystallography Open Database

Information card for entry 2018464

2018463 << 2018464 >> 2018465

Preview

Coordinates	2018464.cif
Structure factors	2018464.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[(μ~3~-benzene-1,4-dicarboxylato)di-μ-chlorido- (triethanolamine)dicadmium(II)]
Formula	C14 H19 Cd2 Cl2 N O7
Calculated formula	C14 H19 Cd2 Cl2 N O7
SMILES	[Cd]123(Cl)[Cl][Cd]4567([N](CC[OH]5)(CC[OH]6)CC[OH]7)[O]=C([O]14)c1ccc(cc1)C1=[O][Cd]45(O1)([Cl][Cd]1678([N](CC[OH]6)(CC[OH]8)CC[OH]7)[O]=C([O]41)c1ccc(cc1)C(=[O]2)O3)[Cl][Cd]123([Cl]5)[Cl][Cd]4567([N](CC[OH]5)(CC[OH]6)CC[OH]7)[O]=C([O]14)c1ccc(cc1)C1=[O][Cd]4(O1)([Cl][Cd]1567([N](CC[OH]7)(CC[OH]6)CC[OH]1)[O]=C([O]45)c1ccc(cc1)C(=[O]2)O3)[Cl]
Title of publication	Poly[(μ~3~-benzene-1,4-dicarboxylato)di-μ-chlorido-(triethanolamine)dicadmium(II)]: a cadmium‒halide coordination polymer with a hydrogen-bonded three-dimensional framework
Authors of publication	He, Xiyun; Lv, Jianyi; Xu, Guohai
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	m109 - m112
a	23.251 ± 0.005 Å
b	8.907 ± 0.005 Å
c	19.233 ± 0.005 Å
α	90°
β	101.221 ± 0.005°
γ	90°
Cell volume	3907 ± 3 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	0.0253
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0453
Weighted residual factors for all reflections included in the refinement	0.0469
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180853 (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 2/01/84.	2018464.cif 2018464.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2018464.cif 2018464.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018464.cif 2018464.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.	2018464.cif 2018464.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2018464.cif 2018464.hkl
55667	2012-05-05	cif/ Adding structures of 2018464 via cif-deposit CGI script.	2018464.cif