Crystallography Open Database

Information card for entry 4503494

Preview

Coordinates	4503494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C226 H270 Cd10 Fe10 N10 O64
Calculated formula	C226 H270 Cd10 Fe10 N10 O64
SMILES	C[O]1[Cd]2345[O](C)[Cd]671([O](C)[Cd]18([O]7C)([O](C)[Cd]79([O]1C)([O](C)[Cd]1%10([O]9C)([O](C)[Cd]9%11([O](C)[Cd]%12%13([O]9C)([O](C)[Cd]9%14([O]%12C)([O](C)[Cd]%12%15([O]9C)([O](C)[Cd]([O]=C(/C(NC(=O)c9ccccc9)=C/[c]9%16[cH]%17[cH]%18[cH]%19[cH]9[Fe]9%20%21%22%16%17%18%19[cH]%16[cH]9[cH]%20[cH]%21[cH]%22%16)O2)([O]%15C)([O]4C)([O]5C)OC(/C(NC(=O)c2ccccc2)=C/[c]24[cH]5[cH]9[cH]%15[cH]2[Fe]2%16%17%18459%15[cH]4[cH]%18[cH]%17[cH]%16[cH]24)=[O]%12)[O]=C(/C(NC(=O)c2ccccc2)=C/[c]24[cH]5[cH]9[cH]%12[cH]2[Fe]2%15%16%17459%12[cH]4[cH]2[cH]%15[cH]%16[cH]%174)O%14)[O]=C(/C(NC(=O)c2ccccc2)=C/[c]24[cH]5[cH]9[cH]%12[cH]2[Fe]2%14%15%16459%12[cH]4[cH]%16[cH]%15[cH]%14[cH]24)O%13)[O]=C(/C(NC(=O)c2ccccc2)=C/[c]24[cH]5[cH]9[cH]%12[cH]2[Fe]2%13%14%15459%12[cH]4[cH]2[cH]%13[cH]%14[cH]%154)O%11)([O]1C)[O]=C(C(NC(=O)c1ccccc1)=C/[c]12[cH]4[cH]5[cH]9[cH]1[Fe]1%11%12%132459[cH]2[cH]1[cH]%11[cH]%12[cH]%132)O%10)[O]=C(/C(NC(=O)c1ccccc1)=C/[c]12[cH]4[cH]5[cH]%10[cH]1[Fe]19%10%11%12245[cH]2[cH]%12[cH]%11[cH]9[cH]12)O7)[O]=C(/C(NC(=O)c1ccccc1)=C/[c]12[cH]4[cH]5[cH]7[cH]1[Fe]19%10%112457[cH]2[cH]1[cH]9[cH]%10[cH]%112)O8)[O]=C(O6)/C(NC(=O)c1ccccc1)=C/[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]9[cH]8[cH]7[cH]12)[O]=C(/C(NC(=O)c1ccccc1)=C/[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)O3.OC.OC.O.O.O.OC.O.OC.OC.O.O.O.OC.O
Title of publication	From Multifunctional Precursor to Novel Reaction Products: Oligimerization and Central Metal Ion Exchange Reaction of Ferrocenyl Carboxylate Complexes
Authors of publication	Liu, Yaru; Hou, Hongwei; Chen, Qianru; Fan, Yaoting
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	4
Pages of publication	1435
a	25.2571 ± 0.0012 Å
b	21.8732 ± 0.001 Å
c	26.4035 ± 0.0012 Å
α	90°
β	117.506 ± 0.001°
γ	90°
Cell volume	12937.9 ± 1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2807
Residual factor for significantly intense reflections	0.1196
Weighted residual factors for significantly intense reflections	0.2902
Weighted residual factors for all reflections included in the refinement	0.396
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
179565 (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 4/50/34.	4503494.cif
132559	2015-02-28	cif/ (antanas@koala.ibt.lt) Removed trailing "glued" strings " ===END' from the values of '_refine_diff_density_rms' for 43 CIFs in range 4.	4503494.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503494.cif
41587	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503490, 4503491, 4503492, 4503493, 4503494 via cif-deposit CGI script.	4503494.cif