data_0-TOPOS_RIQZIC_13T45
_database_code_CSD                  RIQZIC
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        13T45
_chemical_name_systematic
;
7-(Prop-2-yn-1-yloxy)-2H-chromen-2-one. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2014
_citation_journal_volume            43
_citation_page_first                4426
_citation_special_details
;
File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stan
d; INTRA=V| 
;
loop_
_publ_author_name
'Arcau J.'
'Andermark V.'
'Aguilo E.'
'Gandioso A.'
'Moro A.'
'Cetina M.'
'Lima J.C.'
'Rissanen K.'
'Ingo OTT'
'Rodriguez L.'
_cell_length_a                      7.0432
_cell_length_b                      6.4967
_cell_length_c                      20.6568
_cell_angle_alpha                   90
_cell_angle_beta                    91.044
_cell_angle_gamma                   90
_cell_volume                        945.0478
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21/c'
_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 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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
ZA1 ZA 4 0.23781 0.39813 0.54580 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
ZA1 ZA1 6.4967 1 0 0 0 1 0 -1 0 v 4
ZA1 ZA1 4.0401 1 0 0 0 3 0 1 1 v 2
ZA1 ZA1 10.5062 1 0 0 0 4 0 0 -1 v 4
ZA1 ZA1 6.4290 1 0 0 0 3 0 0 1 v 2
ZA1 ZA1 6.6510 1 0 0 0 3 1 0 1 v 2
ZA1 ZA1 9.6941 1 0 0 0 2 0 0 1 v 4
ZA1 ZA1 4.3848 1 0 0 0 3 1 1 1 v 2
ZA1 ZA1 8.8674 1 0 0 0 3 1 2 1 v 2
ZA1 ZA1 9.7072 1 0 0 0 2 1 0 1 v 4
#End of data_0-TOPOS_RIQZIC_13T45