Crystallography Open Database

Information card for entry 4304552

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Coordinates	4304552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H249 N39 Ni21 O246 Pr20
Calculated formula	C102 H120 N39 Ni21 O246 Pr20
SMILES	C1C2=[O][Pr]345678([OH2])[O]9[Pr]%10%11%12%13%14[O]%15C%16C[NH]%17CC%18=[O][Ni]%19%20%21([OH2])[NH]%22CC(=O)[O]%19[Pr]%19%23%24%25%26%27([OH2])[OH]%21[Pr]%21%28%29%30%31%32%33[O]%18[Ni]%15%17([O]=C9C[OH]6)([OH]%13%29)[O]=C6C[NH]9[Ni]%13%15([O]6%21)([O]=C(C%22)[O]%20%28)[O]6C(C9)=[O][Ni]9%17%18%20[NH]%21CC%22[O]9[Pr]9%28%29%34([O]=NO%12)[O]%12C(=[O]%18)C[OH][Pr]%18%35%36%37%38%12([OH2])[O]=C%12C[NH]%39CC%40[O]%41[Pr]%42%43%44%45%46%47%48[O]%49C(=[O][Ni]%39%41(O%12)([O]=%22)[OH]%29%46)C[NH]%12CC%22=[O][Pr]%29%39%41%46%50%51([OH2])[O]%52C(=O)C[NH]%53CC(=[O]%13)[O]%13[Ni]%54%52%53([OH2])[OH]%29[Pr]6%13([OH]%30%15)([O]%17C(C%21)=[O]%54)([O]%41=C(C(=[O]%46)O%26)[O]%25%32)([OH]9%20)([OH]%33)[O]=N9=[O]%51[Pr]6%13%15%17([O]9%45)[O]9C%20C[NH]%21CC%25=[O][Ni]%26%29%30([OH2])[NH]%32CC(=O)[O]%26[Pr]%26%41%45%46%51%52([OH2])[O]=C%53C[NH]%54CC(=[O][Ni]%49%12(O%22)([O]=%20)[OH]6%42)[O]%48[Ni]6%54([O]=%40)(O%53)[O]=C%12C[NH]%20CC%22=[O][Ni]%40%42%48([OH2])[NH](CC(=O)[O]%18%40)CC%18=[O][Ni]%40%49%53%54[NH]%55CC%56=[O][Ni]%57%58%59%60[NH]%61CC%62=[O][Ni]%63%64%65([OH2])[NH](CC(=O)[O]7%63)CC(=[O]%53)[O]%64[Pr]7%53%63%64([O]%57%62)([O]%40%56)([OH]8%65)[O]=N(=[O]3%10)[O]%11[Pr]38%10%11%40%56%57[O]%62C%65C[NH]1[Ni]%62(O2)([O]=%16)([OH]3%14)[O]=C1C[NH]2CC(=[O]%19)O[Ni]32%14([O]1%10)[O]=C1C[NH]2CC%10=[O][Ni]%16%19%62([OH2])[NH]%66CC(=O)[O]%16[Pr]%16%67%68%69%70%71([OH2])[OH]%62[Pr]%62%72%73%74%75%76%77[O]%10[Ni]2%10%78([O]1[Pr]1([O]%23C(C[OH]%27)=[O]%10)([O]%24=N(=[O]%31)[O]1%11)([O]=NO%13)([OH]%73%78)[OH]3%40)[O]=C1C[NH]2CC3=[O][Ni]9%10%21([O]=C(C[OH]%50)[O]%39%17)[O]%25[Pr]9%11([O]3[Ni]2([O]1%62)([O]=C(C%32)[O]%29%11)([O]=C(C%66)[O]%19%72)[OH]9%74)([OH]%15%10)([OH]%30%26)([O]%45=C(C(=[O]%46)O%70)[O]%69%76)([OH]%77)[O]=N1=[O]%51[Pr]23([O]%12[Ni]9%10%20([O]=C(C[OH]%52)[O]2%41)[O]%22[Pr]([O]%36=C(C(=[O]5)[O]%37)[O]47)([OH]%53)([O]=N(=[O]%34%38)[O]%28%47)([O]%49C(C%55)=[O]%10)([O]%42%18)([OH]39)([OH]%54%64)[OH]%35%48)([O]=NO[Pr]23([O]%58C(C%61)=[O][Ni]45([O]=%65)([NH](CC(=[O]%16)O4)CC([O]5%56)=[O]%14)[OH]83)([O]%67C(C[OH]%71)=[O]%59)([O]%68=N(=[O]%75)[O]2%57)[OH]%60%63)([OH]6%44)[O]1%43.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Dual Shell-like Magnetic Clusters Containing NiII and LnIII (Ln = La, Pr, and Nd) Ions
Authors of publication	Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Zhiping Zheng; Gary Nichol; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	2728 - 2739
a	21.6766 ± 0.0014 Å
b	21.6766 ± 0.0014 Å
c	36.176 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	14721 ± 2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
179083 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/45.	4304552.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4304552.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304552.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304552.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304552.cif