Crystallography Open Database

Information card for entry 4509028

Preview

Coordinates	4509028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H86 Ca Fe6 N2 O12 Zn2
Calculated formula	C88 H86 Ca Fe6 N2 O12 Zn2
SMILES	[cH]12[cH]3[Fe]4567891([cH]1[cH]8[cH]7[cH]9[cH]41)[c]([cH]36)([cH]25)CCC(=[O]1)O[Zn]([n]2ccc(c3cc[n](cc3)[Zn](OC(=[O]3)CC[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]9[cH]%10[cH]%11[cH]45)(OC(=[O]4)CC[c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]6%12)OC(=[O]5)CC[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[cH]7[cH]6[cH]%11[cH]%12[cH]7%13)cc2)(OC(=[O]2)CC[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[cH]7[cH]%11[cH]6[cH]%12[cH]7%13)OC(CC[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[cH]7[cH]%11[cH]6[cH]%12[cH]7%13)=[O][Ca]13452
Title of publication	Ferrocenyl Functional Coordination Polymers Based on Mono-, Bi-, and Heterotrinuclear Organometallic Building Blocks: Syntheses, Structures, and Properties
Authors of publication	Zhang, Erpeng; Hou, Hongwei; Meng, Xiangru; Liu, Yaru; Liu, Yun; Fan, Yaoting
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	903
a	12.664 ± 0.0012 Å
b	12.8431 ± 0.0013 Å
c	13.3132 ± 0.0013 Å
α	90.598 ± 0.015°
β	100.892 ± 0.015°
γ	105.459 ± 0.015°
Cell volume	2045.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179626 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/90.	4509028.cif
97077	2014-01-29	cif/ Adding structures of 4509022, 4509023, 4509024, 4509025, 4509026, 4509027, 4509028 via cif-deposit CGI script.	4509028.cif