The boron atom in C22H15BO5 is O,O＇-chelated by the anions in a tetrahedral geometry, with the planar five-and six-membered chelate rings being orthogonal to each other. The molecule lies on a two-fold rotation axis....The boron atom in C22H15BO5 is O,O＇-chelated by the anions in a tetrahedral geometry, with the planar five-and six-membered chelate rings being orthogonal to each other. The molecule lies on a two-fold rotation axis. The molecule is disordered with respect to another molecule in a 93：7 ratio; the treatment of the ＇whole-molecule disorder＇ by employing a large number of restraints is described. Crystal data： C22H15BO5, monoclinic C2/c, a = 17.1804（5）, b = 12.9409（4）, c = 9.8842（3） , β = 124.832（2）o, V = 1803.82（9） 3 at -173 K.展开更多
The procedure for collecting diffraction data at –173 °C on a twinned specimen of methyl 2-aminopyrazine-3-carboxylate by using the APEX-II software followed by de-twinning the non-merohedrally-twinned reflectio...The procedure for collecting diffraction data at –173 °C on a twinned specimen of methyl 2-aminopyrazine-3-carboxylate by using the APEX-II software followed by de-twinning the non-merohedrally-twinned reflection data with PLATON is described. De-twinning significantly lowers the R index from 0.141 to 0.038 owing to 49% twinning. Crystal data： C6H7N3O2,monoclinic,P21/c （a = 6.3149（1）,b = 16.5274（2）,c = 6.4544（1） A,β = 95.759（1）°,V = 670.24（2） A^3）.展开更多
One novel 3D 3d-4f coordination polymer, [LaZn（glc）（ox）2（H20）2]n （1, glc = glycinate, ox = oxalate）, was obtained by the in situ synthesis of glycinate from the reaction of tetrazole-l-acetic acid, sodium oxal...One novel 3D 3d-4f coordination polymer, [LaZn（glc）（ox）2（H20）2]n （1, glc = glycinate, ox = oxalate）, was obtained by the in situ synthesis of glycinate from the reaction of tetrazole-l-acetic acid, sodium oxalate, zinc nitrate and lanthanide oxide in the presence of a trace quantity of nitric acid under hydrothermal conditions. Compound 1 is of monoclinic, space group P21/n with a = 0.99601（9）, b = 1.14592（10）, c = 1.19107（10） nm and β = 108.7150（10）°. 1 exhibits an unusual 3D heterometallic coordination framework constructed by heterometallic dinuclear LaZn subunits and mixed ox and glc linkers with a uninodal 6-connected vine {33.43.58.6} net.展开更多
The title coordination polymer, [Co（bib）（L）].0.5H2O 1 （bib = 1,1＇-（1,4-butanediyl）bis（imidazole） and L = 4,4＇-oxy（bisbenzoate） has been hydrothermally synthesized and characterized by IR and single-crysta...The title coordination polymer, [Co（bib）（L）].0.5H2O 1 （bib = 1,1＇-（1,4-butanediyl）bis（imidazole） and L = 4,4＇-oxy（bisbenzoate） has been hydrothermally synthesized and characterized by IR and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group Cc with a = 8.8568（5）, b = 19.936（1）, c = 26.209（2） γ, y = 97.510（1）°, V= 4587.8（5） A3, Z = 8, CoC24H23N4O5.5, Mr = 514.39, Dc = 1.489 g/cm3, F（000） = 2128, μ（MoKa） = 0.795 mm^-1, R = 0.0419 and wR = 0.1002. Compound 1 exhibits a rare two-fold interpenetrating CdSO4 type topology. The O-H...O hydrogen bonds stabilize the structure of 1.展开更多
A novel complex ZnTPPL1·3DMF 1（TPP = tetraphenylporphyrin,L1 = N-（4-（9-carbazolyl） phenyl）-N,N-di（4-pyridyl）amine） was prepared by a hydrothermal method and characterized by elemental analysis,IR,and sing...A novel complex ZnTPPL1·3DMF 1（TPP = tetraphenylporphyrin,L1 = N-（4-（9-carbazolyl） phenyl）-N,N-di（4-pyridyl）amine） was prepared by a hydrothermal method and characterized by elemental analysis,IR,and single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P1 with a = 13.3082（2）,b = 14.3276（2）,c = 18.6120（3） ,α = 109.853（1）,β = 95.054（1）,γ = 98.832（1）°,V = 3260.57（9） 3,Z = 2,Dc = 1.334 g/cm3,C81H69N11O3Zn,Mr = 1309.84,μ（MoKα） = 0.438 mm-1,F（000） = 1372,GOF = 1.159,the final R = 0.0482 and wR = 0.1479 for 12091 observed reflections（Ⅰ 〉 2σ（Ⅰ））.Crystal structure analyses revealed that L1 utilizes one pyridyl N atom to bind Zn via axial coordination,affording a 1：1 complex.The binding constant was estimated to be 1.74（7） × 10^4 M^-1 from electronic spectra measurements.展开更多
Dimethyltin dichloride-dibenzyl sulfoxide,（（CH3）2SnCl2·O=S（CH2C6H5）2）,crystallizes in the orthorhombic space group P212121 with a superstructure of dimensions a = 11.9290（1）,b = 19.50490（1）,c = 55.7390...Dimethyltin dichloride-dibenzyl sulfoxide,（（CH3）2SnCl2·O=S（CH2C6H5）2）,crystallizes in the orthorhombic space group P212121 with a superstructure of dimensions a = 11.9290（1）,b = 19.50490（1）,c = 55.7390（6） ; Z = 28. The geometry of the five-coordinated tin atom in each of the seven independent adduct molecules is a square pyramid that is displaced towards a cis-trigonal bipyramid; the extent of displacement along the Berry pseudorotation pathway ranges from 20 to 45%.展开更多
The space groups of 244 crystal structures originally reported as P-1 are revised to space groups of higher symmetry. The largest number involves revisions to P2/c and C2/c.
文摘The boron atom in C22H15BO5 is O,O＇-chelated by the anions in a tetrahedral geometry, with the planar five-and six-membered chelate rings being orthogonal to each other. The molecule lies on a two-fold rotation axis. The molecule is disordered with respect to another molecule in a 93：7 ratio; the treatment of the ＇whole-molecule disorder＇ by employing a large number of restraints is described. Crystal data： C22H15BO5, monoclinic C2/c, a = 17.1804（5）, b = 12.9409（4）, c = 9.8842（3） , β = 124.832（2）o, V = 1803.82（9） 3 at -173 K.
文摘The procedure for collecting diffraction data at –173 °C on a twinned specimen of methyl 2-aminopyrazine-3-carboxylate by using the APEX-II software followed by de-twinning the non-merohedrally-twinned reflection data with PLATON is described. De-twinning significantly lowers the R index from 0.141 to 0.038 owing to 49% twinning. Crystal data： C6H7N3O2,monoclinic,P21/c （a = 6.3149（1）,b = 16.5274（2）,c = 6.4544（1） A,β = 95.759（1）°,V = 670.24（2） A^3）.
基金Supported by Public science and technology research funds projects of ocean (No. 2000905021)the Guangdong Oceanic Fisheries Technology Promotion Project (No. A2009003-018(c))+1 种基金the Guangdong Chinese Academy of Sciences comprehensive strategic cooperation project (No. 2009B091300121)the Guangdong Province key project in the field of social development (No. A2009011-007(c))
文摘One novel 3D 3d-4f coordination polymer, [LaZn（glc）（ox）2（H20）2]n （1, glc = glycinate, ox = oxalate）, was obtained by the in situ synthesis of glycinate from the reaction of tetrazole-l-acetic acid, sodium oxalate, zinc nitrate and lanthanide oxide in the presence of a trace quantity of nitric acid under hydrothermal conditions. Compound 1 is of monoclinic, space group P21/n with a = 0.99601（9）, b = 1.14592（10）, c = 1.19107（10） nm and β = 108.7150（10）°. 1 exhibits an unusual 3D heterometallic coordination framework constructed by heterometallic dinuclear LaZn subunits and mixed ox and glc linkers with a uninodal 6-connected vine {33.43.58.6} net.
基金supported by the Education Office of Jilin Province (No.0047)
文摘The title coordination polymer, [Co（bib）（L）].0.5H2O 1 （bib = 1,1＇-（1,4-butanediyl）bis（imidazole） and L = 4,4＇-oxy（bisbenzoate） has been hydrothermally synthesized and characterized by IR and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group Cc with a = 8.8568（5）, b = 19.936（1）, c = 26.209（2） γ, y = 97.510（1）°, V= 4587.8（5） A3, Z = 8, CoC24H23N4O5.5, Mr = 514.39, Dc = 1.489 g/cm3, F（000） = 2128, μ（MoKa） = 0.795 mm^-1, R = 0.0419 and wR = 0.1002. Compound 1 exhibits a rare two-fold interpenetrating CdSO4 type topology. The O-H...O hydrogen bonds stabilize the structure of 1.
基金Supported by the Shanghai Pujiang Program (08PJ14037),NNSFC,SRF for ROCS,and SEM
文摘A novel complex ZnTPPL1·3DMF 1（TPP = tetraphenylporphyrin,L1 = N-（4-（9-carbazolyl） phenyl）-N,N-di（4-pyridyl）amine） was prepared by a hydrothermal method and characterized by elemental analysis,IR,and single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P1 with a = 13.3082（2）,b = 14.3276（2）,c = 18.6120（3） ,α = 109.853（1）,β = 95.054（1）,γ = 98.832（1）°,V = 3260.57（9） 3,Z = 2,Dc = 1.334 g/cm3,C81H69N11O3Zn,Mr = 1309.84,μ（MoKα） = 0.438 mm-1,F（000） = 1372,GOF = 1.159,the final R = 0.0482 and wR = 0.1479 for 12091 observed reflections（Ⅰ 〉 2σ（Ⅰ））.Crystal structure analyses revealed that L1 utilizes one pyridyl N atom to bind Zn via axial coordination,affording a 1：1 complex.The binding constant was estimated to be 1.74（7） × 10^4 M^-1 from electronic spectra measurements.
文摘Dimethyltin dichloride-dibenzyl sulfoxide,（（CH3）2SnCl2·O=S（CH2C6H5）2）,crystallizes in the orthorhombic space group P212121 with a superstructure of dimensions a = 11.9290（1）,b = 19.50490（1）,c = 55.7390（6） ; Z = 28. The geometry of the five-coordinated tin atom in each of the seven independent adduct molecules is a square pyramid that is displaced towards a cis-trigonal bipyramid; the extent of displacement along the Berry pseudorotation pathway ranges from 20 to 45%.
文摘The space groups of 244 crystal structures originally reported as P-1 are revised to space groups of higher symmetry. The largest number involves revisions to P2/c and C2/c.
