The crystal and molecular structures of cydta (trans-1, 2-cyclohexanediaminetetraacetic acid) have been determined by single\|crystal X-ray structure analyses. The reasons that RE Ⅲ -edta and RE Ⅲ -cydta compl...The crystal and molecular structures of cydta (trans-1, 2-cyclohexanediaminetetraacetic acid) have been determined by single\|crystal X-ray structure analyses. The reasons that RE Ⅲ -edta and RE Ⅲ -cydta complexes select different coordinate structures were discussed and illustrated through the comparison of the molecular and crystal structures between edta and cydta, (NH_ 4 )\[Y Ⅲ (edta)(H_ 2 O)_ 3 \]\55H_ 2 O and (NH_ 4 )\[Y Ⅲ (cydta)(H_ 2 O)_ 2 \]\55H_ 2 O as well as (NH_ 4 )\[Gd Ⅲ (edta)(H_ 2 O)_ 3 \]\55H_ 2 O and (NH_ 4 )\[Gd Ⅲ (cydta) (H_ 2 O) _ 2 \]\55H_ 2 O complexes.展开更多
The crystal and molecular structures of the Na[Eu Ⅲ (edta) ( H2 O) 3] · 4H2O ( edta = ethylenediaminetetraacetic acid) and Na4[Eu2Ⅲ (Httha)2] · 10H2 O ( ttha = triethylenetetraminehexaacetic acid) complexe...The crystal and molecular structures of the Na[Eu Ⅲ (edta) ( H2 O) 3] · 4H2O ( edta = ethylenediaminetetraacetic acid) and Na4[Eu2Ⅲ (Httha)2] · 10H2 O ( ttha = triethylenetetraminehexaacetic acid) complexes were determined by single-crystal X-ray structure analyses.The crystal of Na[ EuⅢ (edta) (H2O)3] · 4H2O belongs to orthorhombic crystal system and Fdd2 space group.The crystal data are as follows: a = 1.9415 (15)nm, b = 3.544(3 )nm, c = 1.203(9)nm, V = 8.327(5)nm3, Z = 16, M = 589.27, Dc= 1.880 g· cm-3, μ= 3.108mm-1 and F(000) = 4704.The final R and wR values are 0.0312 and 0.0750 for 2091[I ＞ 2.0σ (I)] reflections, and 0.0344and 0.0766 for all 3932 unique reflections, respectively.The[EuⅢ (edta) (H2O) 3] - anion has a nine-coordinate pseudo-monocapped square antiprismatic structure in which the nine coordinate atoms, two N and seven O, are from one edta ligand and three water molecules.The crystal of Na4[Eu2Ⅲ (Httha)2] · 10H2O belongs to orthorhombic system and Pccn space group.The crystal data are as follows: a = 2.610(3)nm, b = 2.089(3)nm, c = 2.239(3)nm, V =12.208 ( 28 ) nm3, Z = 8, M = 1548.92, Dc= 1.686g·cm-3,μ = 2.115 mm-1andF(000) = 6272.Thefinal R and wR are 0.0625 and 0.1091 for 9834[I ＞ 2.0σ(I)] reflections, and 0.1608 and 0.1471 for all 37818 unique reflections, respectively.The whole complex molecule is composed of two close parts in which each one has a nine-coordinate structure with distorted monocapped square antiprismatic prism.The ttha ligand in the[Eu2Ⅲ (Httha)2] 4- anion coordinates to one Eu Ⅲ ion with three N atoms and four O atoms and to the other Eu Ⅲ ion with two O atoms.展开更多
The crystal and molecular structures of the Na[Gd Ⅲ(edta)(H_2O)_3]·5H_2O (edta=ethylenediaminetetraacetic acid) and Na_4[Gd Ⅲ(dtpa)(H_2O)]_2·14H_2O (dtpa=diethylenetriaminepentaacetic acid) complexes were ...The crystal and molecular structures of the Na[Gd Ⅲ(edta)(H_2O)_3]·5H_2O (edta=ethylenediaminetetraacetic acid) and Na_4[Gd Ⅲ(dtpa)(H_2O)]_2·14H_2O (dtpa=diethylenetriaminepentaacetic acid) complexes were determined by single-crystal X-ray structure analyses. The crystal of the Na[Gd Ⅲ(edta)(H_2O)_3]·5H_2O belongs to orthorhombic crystal system and Fdd2 space group. The crystal data are as follows: a =1.9424(7)nm,b =3.5496(12)nm,c =1.2125(4)nm,V =8.360(5)nm 3,Z =16,M =612.63,D _c=1.947 g·cm (-3),μ =3.274 mm (-1) and F (000)=4880. The final R and wR values are 0.0295 and 0.0677 for 3102 [ I>2.0σ(I) ] unique reflections,and 0.0328 and 0.0695 for all 8269 reflections,respectively. The [Gd Ⅲ(edta)(H_2O)_3]-complex anion has a nine-coordinate pseudo-monocapped square antiprismatic structure in which the nine coordinate atoms,two N and seven O are from one edta ligand and three coordinate water molecules. The crystal of the Na_4[Gd Ⅲ(dtpa)(H_2O)]_2·14H_2O belongs to monoclinic crystal system and P2(1)/n space group. The crystal data are as follows: a =1.4894(6)nm,b =1.7987(7)nm, c =1.9600(7)nm,β =99.496(7),V =5.179(3)nm3,Z=4,M =1471.44,D _c=1.841 g·cm (-3),μ =2.676 mm (-1) and F (000)=2872. The final R and wR are 0.0435 and 0.0979 for 8929 [ I>2.0σ(I) ] unique reflections,and 0.0820 and 0.1167 for all 20717 reflections,respectively. The total complex moleculue is composed of two close parts in structure. The [Gd Ⅲ(dtpa)(H_2O)] (2-) complex anion in the every part has a nine-coordinate structure with distorted monocapped square antiprismatic prism,in which the dtpa coordinates with central Gd Ⅲ ion acting as a octadentate ligand with three N atoms and five O atoms,and one water as the ninth ligand directly coordinates with central Gd Ⅲ ion.展开更多
文摘The crystal and molecular structures of cydta (trans-1, 2-cyclohexanediaminetetraacetic acid) have been determined by single\|crystal X-ray structure analyses. The reasons that RE Ⅲ -edta and RE Ⅲ -cydta complexes select different coordinate structures were discussed and illustrated through the comparison of the molecular and crystal structures between edta and cydta, (NH_ 4 )\[Y Ⅲ (edta)(H_ 2 O)_ 3 \]\55H_ 2 O and (NH_ 4 )\[Y Ⅲ (cydta)(H_ 2 O)_ 2 \]\55H_ 2 O as well as (NH_ 4 )\[Gd Ⅲ (edta)(H_ 2 O)_ 3 \]\55H_ 2 O and (NH_ 4 )\[Gd Ⅲ (cydta) (H_ 2 O) _ 2 \]\55H_ 2 O complexes.
基金Project supported by the National Natural Science Foundation of China (20371023)
文摘The crystal and molecular structures of the Na[Eu Ⅲ (edta) ( H2 O) 3] · 4H2O ( edta = ethylenediaminetetraacetic acid) and Na4[Eu2Ⅲ (Httha)2] · 10H2 O ( ttha = triethylenetetraminehexaacetic acid) complexes were determined by single-crystal X-ray structure analyses.The crystal of Na[ EuⅢ (edta) (H2O)3] · 4H2O belongs to orthorhombic crystal system and Fdd2 space group.The crystal data are as follows: a = 1.9415 (15)nm, b = 3.544(3 )nm, c = 1.203(9)nm, V = 8.327(5)nm3, Z = 16, M = 589.27, Dc= 1.880 g· cm-3, μ= 3.108mm-1 and F(000) = 4704.The final R and wR values are 0.0312 and 0.0750 for 2091[I ＞ 2.0σ (I)] reflections, and 0.0344and 0.0766 for all 3932 unique reflections, respectively.The[EuⅢ (edta) (H2O) 3] - anion has a nine-coordinate pseudo-monocapped square antiprismatic structure in which the nine coordinate atoms, two N and seven O, are from one edta ligand and three water molecules.The crystal of Na4[Eu2Ⅲ (Httha)2] · 10H2O belongs to orthorhombic system and Pccn space group.The crystal data are as follows: a = 2.610(3)nm, b = 2.089(3)nm, c = 2.239(3)nm, V =12.208 ( 28 ) nm3, Z = 8, M = 1548.92, Dc= 1.686g·cm-3,μ = 2.115 mm-1andF(000) = 6272.Thefinal R and wR are 0.0625 and 0.1091 for 9834[I ＞ 2.0σ(I)] reflections, and 0.1608 and 0.1471 for all 37818 unique reflections, respectively.The whole complex molecule is composed of two close parts in which each one has a nine-coordinate structure with distorted monocapped square antiprismatic prism.The ttha ligand in the[Eu2Ⅲ (Httha)2] 4- anion coordinates to one Eu Ⅲ ion with three N atoms and four O atoms and to the other Eu Ⅲ ion with two O atoms.
文摘The crystal and molecular structures of the Na[Gd Ⅲ(edta)(H_2O)_3]·5H_2O (edta=ethylenediaminetetraacetic acid) and Na_4[Gd Ⅲ(dtpa)(H_2O)]_2·14H_2O (dtpa=diethylenetriaminepentaacetic acid) complexes were determined by single-crystal X-ray structure analyses. The crystal of the Na[Gd Ⅲ(edta)(H_2O)_3]·5H_2O belongs to orthorhombic crystal system and Fdd2 space group. The crystal data are as follows: a =1.9424(7)nm,b =3.5496(12)nm,c =1.2125(4)nm,V =8.360(5)nm 3,Z =16,M =612.63,D _c=1.947 g·cm (-3),μ =3.274 mm (-1) and F (000)=4880. The final R and wR values are 0.0295 and 0.0677 for 3102 [ I>2.0σ(I) ] unique reflections,and 0.0328 and 0.0695 for all 8269 reflections,respectively. The [Gd Ⅲ(edta)(H_2O)_3]-complex anion has a nine-coordinate pseudo-monocapped square antiprismatic structure in which the nine coordinate atoms,two N and seven O are from one edta ligand and three coordinate water molecules. The crystal of the Na_4[Gd Ⅲ(dtpa)(H_2O)]_2·14H_2O belongs to monoclinic crystal system and P2(1)/n space group. The crystal data are as follows: a =1.4894(6)nm,b =1.7987(7)nm, c =1.9600(7)nm,β =99.496(7),V =5.179(3)nm3,Z=4,M =1471.44,D _c=1.841 g·cm (-3),μ =2.676 mm (-1) and F (000)=2872. The final R and wR are 0.0435 and 0.0979 for 8929 [ I>2.0σ(I) ] unique reflections,and 0.0820 and 0.1167 for all 20717 reflections,respectively. The total complex moleculue is composed of two close parts in structure. The [Gd Ⅲ(dtpa)(H_2O)] (2-) complex anion in the every part has a nine-coordinate structure with distorted monocapped square antiprismatic prism,in which the dtpa coordinates with central Gd Ⅲ ion acting as a octadentate ligand with three N atoms and five O atoms,and one water as the ninth ligand directly coordinates with central Gd Ⅲ ion.
