链接: https://pan.baidu.com/s/15lDwrnYyVvcOI_l2Gj7r4w 提取码: 36vh
data_Cu-BTC
_audit_creation_method RASPA-1.0
_audit_creation_date 2011-3-8
_audit_author_name 'David Dubbeldam'
_citation_author_name 'S.S.Y. Chui, S.M.F. Lo, J.P.H. Charmant, A.G. Orpen, I.D. Williams'
_citation_title 'A chemically functionalizable nanoporous material [Cu-3(TMA)(2)(H2O)(3)](n)'
_citation_journal_abbrev 'Science'
_citation_journal_volume 283
_citation_journal_number 5405
_citation_page_first 1148
_citation_page_last 1150
_citation_year 1999
_cell_length_a 26.343
_cell_length_b 26.343
_cell_length_c 26.343
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 18280.8
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_symmetry_Int_Tables_number 225
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'-x,y,-z'
'x,-y,-z'
'z,x,y'
'z,-x,-y'
'-z,-x,y'
'-z,x,-y'
'y,z,x'
'-y,z,-x'
'y,-z,-x'
'-y,-z,x'
'y,x,-z'
'-y,-x,-z'
'y,-x,z'
'-y,x,z'
'x,z,-y'
'-x,z,y'
'-x,-z,-y'
'x,-z,y'
'z,y,-x'
'z,-y,x'
'-z,y,x'
'-z,-y,-x'
'-x,-y,-z'
'x,y,-z'
'x,-y,z'
'-x,y,z'
'-z,-x,-y'
'-z,x,y'
'z,x,-y'
'z,-x,y'
'-y,-z,-x'
'y,-z,x'
'-y,z,x'
'y,z,-x'
'-y,-x,z'
'y,x,z'
'-y,x,-z'
'y,-x,-z'
'-x,-z,y'
'x,-z,-y'
'x,z,y'
'-x,z,-y'
'-z,-y,x'
'-z,y,-x'
'z,-y,-x'
'z,y,x'
'x,y+1/2,z+1/2'
'-x,-y+1/2,z+1/2'
'-x,y+1/2,-z+1/2'
'x,-y+1/2,-z+1/2'
'z,x+1/2,y+1/2'
'z,-x+1/2,-y+1/2'
'-z,-x+1/2,y+1/2'
'-z,x+1/2,-y+1/2'
'y,z+1/2,x+1/2'
'-y,z+1/2,-x+1/2'
'y,-z+1/2,-x+1/2'
'-y,-z+1/2,x+1/2'
'y,x+1/2,-z+1/2'
'-y,-x+1/2,-z+1/2'
'y,-x+1/2,z+1/2'
'-y,x+1/2,z+1/2'
'x,z+1/2,-y+1/2'
'-x,z+1/2,y+1/2'
'-x,-z+1/2,-y+1/2'
'x,-z+1/2,y+1/2'
'z,y+1/2,-x+1/2'
'z,-y+1/2,x+1/2'
'-z,y+1/2,x+1/2'
'-z,-y+1/2,-x+1/2'
'-x,-y+1/2,-z+1/2'
'x,y+1/2,-z+1/2'
'x,-y+1/2,z+1/2'
'-x,y+1/2,z+1/2'
'-z,-x+1/2,-y+1/2'
'-z,x+1/2,y+1/2'
'z,x+1/2,-y+1/2'
'z,-x+1/2,y+1/2'
'-y,-z+1/2,-x+1/2'
'y,-z+1/2,x+1/2'
'-y,z+1/2,x+1/2'
'y,z+1/2,-x+1/2'
'-y,-x+1/2,z+1/2'
'y,x+1/2,z+1/2'
'-y,x+1/2,-z+1/2'
'y,-x+1/2,-z+1/2'
'-x,-z+1/2,y+1/2'
'x,-z+1/2,-y+1/2'
'x,z+1/2,y+1/2'
'-x,z+1/2,-y+1/2'
'-z,-y+1/2,x+1/2'
'-z,y+1/2,-x+1/2'
'z,-y+1/2,-x+1/2'
'z,y+1/2,x+1/2'
'x+1/2,y,z+1/2'
'-x+1/2,-y,z+1/2'
'-x+1/2,y,-z+1/2'
'x+1/2,-y,-z+1/2'
'z+1/2,x,y+1/2'
'z+1/2,-x,-y+1/2'
'-z+1/2,-x,y+1/2'
'-z+1/2,x,-y+1/2'
'y+1/2,z,x+1/2'
'-y+1/2,z,-x+1/2'
'y+1/2,-z,-x+1/2'
'-y+1/2,-z,x+1/2'
'y+1/2,x,-z+1/2'
'-y+1/2,-x,-z+1/2'
'y+1/2,-x,z+1/2'
'-y+1/2,x,z+1/2'
'x+1/2,z,-y+1/2'
'-x+1/2,z,y+1/2'
'-x+1/2,-z,-y+1/2'
'x+1/2,-z,y+1/2'
'z+1/2,y,-x+1/2'
'z+1/2,-y,x+1/2'
'-z+1/2,y,x+1/2'
'-z+1/2,-y,-x+1/2'
'-x+1/2,-y,-z+1/2'
'x+1/2,y,-z+1/2'
'x+1/2,-y,z+1/2'
'-x+1/2,y,z+1/2'
'-z+1/2,-x,-y+1/2'
'-z+1/2,x,y+1/2'
'z+1/2,x,-y+1/2'
'z+1/2,-x,y+1/2'
'-y+1/2,-z,-x+1/2'
'y+1/2,-z,x+1/2'
'-y+1/2,z,x+1/2'
'y+1/2,z,-x+1/2'
'-y+1/2,-x,z+1/2'
'y+1/2,x,z+1/2'
'-y+1/2,x,-z+1/2'
'y+1/2,-x,-z+1/2'
'-x+1/2,-z,y+1/2'
'x+1/2,-z,-y+1/2'
'x+1/2,z,y+1/2'
'-x+1/2,z,-y+1/2'
'-z+1/2,-y,x+1/2'
'-z+1/2,y,-x+1/2'
'z+1/2,-y,-x+1/2'
'z+1/2,y,x+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,-y+1/2,z'
'-x+1/2,y+1/2,-z'
'x+1/2,-y+1/2,-z'
'z+1/2,x+1/2,y'
'z+1/2,-x+1/2,-y'
'-z+1/2,-x+1/2,y'
'-z+1/2,x+1/2,-y'
'y+1/2,z+1/2,x'
'-y+1/2,z+1/2,-x'
'y+1/2,-z+1/2,-x'
'-y+1/2,-z+1/2,x'
'y+1/2,x+1/2,-z'
'-y+1/2,-x+1/2,-z'
'y+1/2,-x+1/2,z'
'-y+1/2,x+1/2,z'
'x+1/2,z+1/2,-y'
'-x+1/2,z+1/2,y'
'-x+1/2,-z+1/2,-y'
'x+1/2,-z+1/2,y'
'z+1/2,y+1/2,-x'
'z+1/2,-y+1/2,x'
'-z+1/2,y+1/2,x'
'-z+1/2,-y+1/2,-x'
'-x+1/2,-y+1/2,-z'
'x+1/2,y+1/2,-z'
'x+1/2,-y+1/2,z'
'-x+1/2,y+1/2,z'
'-z+1/2,-x+1/2,-y'
'-z+1/2,x+1/2,y'
'z+1/2,x+1/2,-y'
'z+1/2,-x+1/2,y'
'-y+1/2,-z+1/2,-x'
'y+1/2,-z+1/2,x'
'-y+1/2,z+1/2,x'
'y+1/2,z+1/2,-x'
'-y+1/2,-x+1/2,z'
'y+1/2,x+1/2,z'
'-y+1/2,x+1/2,-z'
'y+1/2,-x+1/2,-z'
'-x+1/2,-z+1/2,y'
'x+1/2,-z+1/2,-y'
'x+1/2,z+1/2,y'
'-x+1/2,z+1/2,-y'
'-z+1/2,-y+1/2,x'
'-z+1/2,y+1/2,-x'
'z+1/2,-y+1/2,-x'
'z+1/2,y+1/2,x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
Cu1 Cu 0.2853 0.2853 0 1.248
O1 O 0.3166 0.2431 0.9478 -0.624
C1 C 0.2968 0.2032 0.9313 0.494
C2 C 0.322 0.178 0.887 0.130
C3 C 0.3655 0.1994 0.8655 -0.156
H1 H 0.3802 0.228 0.8802 0.156 |