data_0-TOPOS_PYRZOL04_2C1
_database_code_CSD                  PYRZOL04
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        2C1
_chemical_name_systematic
;
Pyrazole. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CHEM.SCAND.'
_citation_year                      1973
_citation_journal_volume            27
_citation_page_first                1845
_citation_special_details
;
Experiment details: alpha polymorphBOND LENGTHS GIVEN ARE AVERAGED VA
LUES. Experiment details: The study was carried out at room temperatu
re,in the range 283-303Kequi-inclination diffractometer data. File: s
earch24.cif. 
CENTAT: none
SIMPLIG: Sc=C3H4N2| 
;
loop_
_publ_author_name
'La COURT.'
'Rasmussen S.E.'
_cell_length_a                      8.232
_cell_length_b                      12.84
_cell_length_c                      7.054
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        745.5999
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 21 c n'
_symmetry_Int_Tables_number         33
_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,-y,-z
3 x,1/2-y,1/2+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
Sc2 Sc 4 0.75757 0.12473 0.04946 1.0000
Sc1 Sc 4 0.24885 0.13457 0.47199 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
Sc2 Sc1 5.0255 1 0 0 0 1 1 0 0 v 4
Sc2 Sc1 5.1193 1 0 0 0 3 1 0 -1 v 4
#End of data_0-TOPOS_PYRZOL04_2C1