data_ALF
# 
_chem_comp.id                                    ALF 
_chem_comp.name                                  "TETRAFLUOROALUMINATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "Al F4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        102.975 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1TAD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
ALF AL AL AL -1 0 N N N 7.392 68.829 74.609 ? ? ? AL ALF 1 
ALF F1 F1 F  0  1 N N N 8.574 70.028 75.184 ? ? ? F1 ALF 2 
ALF F2 F2 F  0  1 N N N 6.161 67.636 74.036 ? ? ? F2 ALF 3 
ALF F3 F3 F  0  1 N N N 8.325 68.619 73.094 ? ? ? F3 ALF 4 
ALF F4 F4 F  0  1 N N N 6.468 69.049 76.125 ? ? ? F4 ALF 5 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ALF AL F1 SING N N 1 
ALF AL F2 SING N N 2 
ALF AL F3 SING N N 3 
ALF AL F4 SING N N 4 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
ALF SMILES           ACDLabs              10.04 F[Al-](F)(F)F                                                                
ALF InChI            InChI                1.02b InChI=1/Al.4FH/h;4*1H/q+3;;;;/p-4/fAl.4F/h;4*1h/qm;4*-1/rAlF4/c2-1(3,4)5/q-1 
ALF InChIKey         InChI                1.02b UYOMQIYKOOHAMK-KVOGXHFWCQ                                                    
ALF SMILES_CANONICAL CACTVS               3.341 F[Al-](F)(F)F                                                                
ALF SMILES           CACTVS               3.341 F[Al-](F)(F)F                                                                
ALF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 F[Al-](F)(F)F                                                                
ALF SMILES           "OpenEye OEToolkits" 1.5.0 F[Al-](F)(F)F                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ALF "SYSTEMATIC NAME" ACDLabs              10.04 tetrafluoroaluminate(1-) 
ALF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrafluoroaluminum      
# 
