data_0-TOPOS_INIYUZ_sqc37
_database_code_CSD                  INIYUZ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc37
_chemical_name_systematic
;
bis(3-Ammonio-1-hydroxypropylidene-1,1-bisphosphonate-O,O')-diaqua-zi
nc(ii). 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.C:CRYST.STRUCT.COMMUN.'
_citation_year                      2004
_citation_journal_volume            60
_citation_page_first                m73
_citation_special_details
;
Experiment details: a potent inhibitor of osteoclast-mediated bone-re
sorption. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H24N2O16P
4Zn| 
;
loop_
_publ_author_name
'Fernandez D.'
'Polla G.'
'Vega D.'
'Ellena J.A.'
_cell_length_a                      7.3531
_cell_length_b                      10.8223
_cell_length_c                      10.9197
_cell_angle_alpha                   90
_cell_angle_beta                    94.469
_cell_angle_gamma                   90
_cell_volume                        866.3199
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21/n'
_symmetry_Int_Tables_number         14
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc1 Sc 2 0.00000 0.00000 0.00000 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
Sc1 Sc1 7.3531 1 0 0 0 1 1 0 0 v 2
Sc1 Sc1 8.7026 1 0 0 0 2 0 0 -1 v 4
Sc1 Sc1 13.0904 1 0 0 0 2 1 -1 0 v 4
Sc1 Sc1 8.3354 1 0 0 0 2 0 0 0 v 4
#End of data_0-TOPOS_INIYUZ_sqc37