data_CSD_CIF_SABVOH
_audit_creation_date 2004-12-07
_audit_creation_method CSD-ConQuest-V1
_databa_code_CSD SABVOH
_chemical_formula_sum 'C13.6 H9.2 Al1 O7.8'
_symmetry_cell_tting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,-1/2+z
8 x,-1/2-y,z
_cell_length_a 17.129(2)
_cell_length_b 6.6284(6)
_cell_length_c 12.1816(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Al 1.35
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.00000 0.00000 0.00000
O1 O 0.000(2) -0.25000 -0.071(1)
O2 O 0.0867(9) -0.083(2) 0.088(1)
O3 O 0.4350(9) -0.083(2) 0.390(1)
C1 C 0.398(2) -0.25000 0.370(3)
C2 C 0.123(2) -0.25000 0.111(3)
C3 C 0.335(2) -0.25000 0.293(3)
C4 C 0.185(1) -0.25000 0.194(2)
C5 C 0.2312(9) -0.072(2) 0.198(2)
C6 C 0.303(1) -0.074(2) 0.258(2)
C7 C 0.014(3) -0.25000 0.309(2)
C8 C 0.140(3) -0.04(1) -0.473(4)
C9 C 0.138(3) -0.25000 -0.553(4)
C10 C 0.131(2) 0.137(3) -0.541(2)
C11 C -0.025(2) -0.25000 -0.265(2)
C12 C -0.046(1) -0.382(4) -0.374(2)
C13? C 0.085(2) -0.063(5) 0.403(2)
C14 C -0.003(4) -0.157(7) 0.397(3)
O3G O 0.4350(9) -0.417(2) 0.390(1)
O2G O 0.0867(9) -0.417(2) 0.088(1)
C6G C 0.303(1) -0.426(2) 0.258(2)
C5G C 0.2312(9) -0.428(2) 0.198(2)
C14G C -0.003(4) -0.343(7) 0.397(3)
C8G C 0.140(3) -0.46(1) -0.473(4)
C10G* C 0.131(2) 0.363(3) -0.541(2)
C12G C -0.046(1) -0.118(4) -0.374(2)
O1C O 0.000(2) 0.25000 0.071(1)
O2D O -0.0867(9) 0.083(2) -0.088(1)
O3A* O 0.0650(9) 0.083(2) -0.110(1)
O3E* O -0.0650(9) -0.083(2) 0.110(1)
Al1C* Al 0.00000 -0.50000 0.00000
Al1A Al 0.50000 0.00000 0.50000
Al1B* Al 0.50000 -0.50000 0.50000
C10G C 0.131(2) -0.637(3) -0.541(2)
C8G* C 0.140(3) 0.54(1) -0.473(4)
data_CSD_CIF_SABVOH01
_audit_creation_date 2009-07-13
_audit_creation_method CSD-ConQuest-V1
_databa_code_CSD SABVOH01
_chemical_formula_sum 'C13.6 H9.2 Al1 O7.8'
_symmetry_cell_tting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,-z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,z
8 -1/2-x,-1/2+y,-1/2+z
_cell_length_a 17.019(4)
_cell_length_b 6.5844(16)
_cell_length_c 12.262(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Al 1.35
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.00000 0.00000 0.00000
O1 O 0.00511(10) -0.25000 0.06418(15)
H1 H 0.017(3) -0.25000 0.1284(14)
O2 O 0.07230(8) -0.0799(2) -0.10917(12)
O3 O 0.41325(8) -0.0798(2) -0.41394(12)
C1 C 0.38409(15) -0.25000 -0.3901(2)
C2 C 0.30865(16) -0.25000 -0.3277(3)
C3 C 0.27391(14) -0.0683(4) -0.2987(2)
H2 H 0.29660 0.05400 -0.32000
C4 C 0.09934(15) -0.25000 -0.1371(2)
C5 C 0.17087(16) -0.25000 -0.2077(3)
C6 C 0.20527(14) -0.0682(4) -0.2380(2)
H3 H 0.18230 0.05410 -0.21750
C7? C 0.0294(8) 0.25000 0.3465(11)
O4? O 0.0294(8) 0.25000 0.3465(11)
C8? C 0.0319(10) -0.25000 0.3425(14)
O5? O 0.0319(10) -0.25000 0.3425(14)
C9? C 0.1375(10) -0.25000 0.4598(14)
O6? O 0.1375(10) -0.25000 0.4598(14)
C10? C 0.1372(9) 0.25000 0.4605(12)
O7? O 0.1372(9) 0.25000 0.4605(12)
C11? C 0.0309(8) -0.137(2) 0.3498(10)
O8? O 0.0309(8) -0.137(2) 0.3498(10)
C12? C 0.0295(6) 0.1395(17) 0.3528(9)
O9? O 0.0295(6) 0.1395(17) 0.3528(9)
C13? C 0.1388(8) -0.136(2) 0.4666(10)
O10? O 0.1388(8) -0.136(2) 0.4666(10)
C14? C 0.1380(7) 0.133(2) 0.4685(10)
O11? O 0.1380(7) 0.133(2) 0.4685(10)
C15? C 0.0297(8) 0.004(2) 0.3645(11)
O12? O 0.0297(8) 0.004(2) 0.3645(11)
C16? C 0.1382(8) 0.000(2) 0.4799(11)
O13? O 0.1382(8) 0.000(2) 0.4799(11)
C17? C 0.0828(6) 0.0010(19) 0.4091(9)
C18? C 0.0851(9) -0.25000 0.4099(13)
C19? C 0.0845(9) 0.25000 0.4151(13)
C20? C 0.0831(7) 0.1243(19) 0.4138(9)
C21? C 0.0839(6) -0.1219(18) 0.4105(9)
Al1B* Al 0.00000 -0.50000 0.00000
Al1A* Al 0.50000 0.00000 -0.50000
Al1C* Al 0.50000 -0.50000 -0.50000
O1B O -0.00511(10) 0.25000 -0.06418(15)
H1B H -0.017(3) 0.25000 -0.1284(14)
O2F O 0.07230(8) -0.4201(2) -0.10917(12)
O2D O -0.07230(8) 0.0799(2) 0.10917(12)
O3F O 0.41325(8) -0.4202(2) -0.41394(12)
O3A O 0.08675(8) 0.0798(2) 0.08606(12)
O3E O -0.08675(8) -0.0798(2) -0.08606(12)
C3F C 0.27391(14) -0.4317(4) -0.2987(2)
H2F H 0.29660 -0.55400 -0.32000
C6F C 0.20527(14) -0.4318(4) -0.2380(2)
H3F H 0.18230 -0.55410 -0.21750
data_CSD_CIF_SABVOH
_audit_creation_date 2004-12-07
_audit_creation_method CSD-ConQuest-V1
_databa_code_CSD SABVOH
_chemical_formula_sum 'C13.6 H9.2 Al1 O7.8'
_symmetry_cell_tting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,-1/2+z
8 x,-1/2-y,z
_cell_length_a 17.129(2)
_cell_length_b 6.6284(6)
_cell_length_c 12.1816(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Al 1.35
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.00000 0.00000 0.00000
O1 O 0.000(2) -0.25000 -0.071(1)
O2 O 0.0867(9) -0.083(2) 0.088(1)
O3 O 0.4350(9) -0.083(2) 0.390(1)
C1 C 0.398(2) -0.25000 0.370(3)
C2 C 0.123(2) -0.25000 0.111(3)
C3 C 0.335(2) -0.25000 0.293(3)
C4 C 0.185(1) -0.25000 0.194(2)
C5 C 0.2312(9) -0.072(2) 0.198(2)
C
6 C 0.303(1) -0.074(2) 0.258(2)
C7 C 0.014(3) -0.25000 0.309(2)
C8 C 0.140(3) -0.04(1) -0.473(4)
C9 C 0.138(3) -0.25000 -0.553(4)
C10 C 0.131(2) 0.137(3) -0.541(2)
C11 C -0.025(2) -0.25000 -0.265(2)
C12 C -0.046(1) -0.382(4) -0.374(2)
C13? C 0.085(2) -0.063(5) 0.403(2)
C14 C -0.003(4) -0.157(7) 0.397(3)
O3G O 0.4350(9) -0.417(2) 0.390(1)
O2G O 0.0867(9) -0.417(2) 0.088(1)
C6G C 0.303(1) -0.426(2) 0.258(2)
C5G C 0.2312(9) -0.428(2) 0.198(2)
C14G C -0.003(4) -0.343(7) 0.397(3)
C8G C 0.140(3) -0.46(1) -0.473(4)
C10G* C 0.131(2) 0.363(3) -0.541(2)
C12G C -0.046(1) -0.118(4) -0.374(2)
O1C O 0.000(2) 0.25000 0.071(1)
O2D O -0.0867(9) 0.083(2) -0.088(1)
O3A* O 0.0650(9) 0.083(2) -0.110(1)
O3E* O -0.0650(9) -0.083(2) 0.110(1)
Al1C* Al 0.00000 -0.50000 0.00000
Al1A Al 0.50000 0.00000 0.50000
Al1B* Al 0.50000 -0.50000 0.50000
C10G C 0.131(2) -0.637(3) -0.541(2)
C8G* C 0.140(3) 0.54(1) -0.473(4)
