Crystallography Open Database

Information card for entry 4344454

Preview

Coordinates	4344454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C174 H251 Cl5 N48 O175 Tb24 Zn6
Calculated formula	C174 H186 Cl5 N48 O175 Tb24 Zn6
SMILES	c1ncc2C3=[O][Tb]456789[n]%10ccncc%10C(O7)=[O][Tb]7%10%11%12%13%14[O]%15[Zn]%16%17%18%19[O]%20[Tb]%21%22%23%24%25%26[O]%27[Tb]%28%29%30%31%32([n]%33c(cncc%33)C(=[O]%30)O[Tb]%30%33%34%35%36%37[O]%38[Zn]%39%40%41%42[O]%43[Tb]%44%45%46%47%48%49[O]%50[Tb]%51%52%53%54([O]%44[Tb]%44%55%56%57([n]%58c(C(=[O][Tb]%59%60%61%62%63%64[O]%65[Zn]%66%67%68([n]2c1)[O]3[Tb]123%69%70%71[O]%72[Tb]%73([O]4[Tb]4%72([O]51)([n]1c(cncc1)C(=[O][Tb]15%72%74(OC(=[O]%69)c%69cncc[n]1%69)([O]=C(c1cncc[n]%161)[O]7%19)[O]%11[Tb]17([O]%10[Tb]%10([n]%11c(C(=[O]8)O%10)cncc%11)([O]%125)([O]%721)(OC(=O)C)([O]=C(C)O%14)OC(C)=[O]7)([O]=C1c5cncc[n]5[Zn]5%15%20([O]%24C(=[O][Tb]78%27([O]%22[Tb]%10([n]%11c(cncc%11)C(O%10)=[O][Tb]%10%11%12%14([n]%15c(C(O%12)=[O]%26)cncc%15)([O]%30[Tb]%12%15([O]%34[Tb]%16([n]%19c(cncc%19)C(O%16)=[O]%32)([O]%33%10)([O]%11%12)([O]=C(C)O%37)(OC(C)=[O]%15)[OH2])([O]=C%10c%11cncc[n]%11[Zn]%11%38%43([n]%12c(C([O]%48%11)=[O]%52)cncc%12)[O]%36%10)([O]=C(C)O%14)([OH2])[OH]C)[O]=C(c%10cncc[n]%40%10)[O]%35%41)([O]%21%28)([O]%297)([O]=C(O%25)C)(OC(=[O]8)C)[OH2])([O]=C(C)O%31)([OH2])[OH]C)c7cncc[n]57)[O]%131)(OC(C)=[O]%74)([OH2])[OH2])O4)([O]=C(O%73)C)([O]=C(O%70)C)OC(=O)C)([O]62)([O]=C1c2cncc[n]2[Zn]2%65([O]31)([n]1ccncc1C([O]%632)=[O][Tb]1234([O]%59[Tb]56([n]7c(cncc7)C(=[O]%57)O6)([O]1[Tb]1([n]6ccncc6C(=[O]1)O%46)([O]%605)([O]%612)([O]=C(c1cncc[n]%661)[O]%62%68)([O]=C1c2cncc[n]2[Tb]%50([O]%45%44)([O]%51%55)(O1)(OC(=O)C)([O]=C(C)O%49)[O]=C(C)O%53)OC(C)=[O]3)([O]=C(C)O4)([O]=C(C)O%64)OC(=O)C)([OH]C)[OH2])[O]%67%71)([O]=C(C)O9)([OH]C)[OH2])O%56)cncc%58)([O]=C(c1cncc[n]%391)[O]%42%47)[O]=C(C)O%54)([OH2])[OH2])[O]=C(c1cncc[n]%171)[O]%18%23.CO.CO.CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.CO.CO.CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O
Title of publication	Nanoscale {Ln(III)24Zn(II)6} Triangular Metalloring with Magnetic Refrigerant, Slow Magnetic Relaxation, and Fluorescent Properties.
Authors of publication	Zhang, Li; Zhao, Lang; Zhang, Peng; Wang, Chao; Yuan, Sen-Wen; Tang, Jinkui
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	23
Pages of publication	11535 - 11541
a	48.25 ± 0.004 Å
b	42.574 ± 0.003 Å
c	24.6952 ± 0.0018 Å
α	90°
β	114.097 ± 0.001°
γ	90°
Cell volume	46308 ± 6 Å³
Cell temperature	186 ± 2 K
Ambient diffraction temperature	186 ± 2 K
Number of distinct elements	7
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	0.1482
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.2551
Weighted residual factors for all reflections included in the refinement	0.3114
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
173572 (current)	2016-01-06	cif/ Updating files of 4344453, 4344454, 4344455 Original log message: Adding full bibliography for 4344453--4344455.cif.	4344454.cif
170516	2015-11-25	cif/ Adding structures of 4344453, 4344454, 4344455 via cif-deposit CGI script.	4344454.cif