data_0-TOPOS_DOLXEJ_sqc722
_database_code_CSD                  DOLXEJ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc722
_chemical_name_systematic
;
5-(bis(3,5-Dimethyl-1H-pyrazol-1-yl)methyl)-1H-pyrrole-2-carbaldehyde
. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            'RSC Advances'
_citation_year                      2014
_citation_journal_volume            4
_citation_page_first                45603
_citation_special_details
;
File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stan
d; INTRA=V| 
;
loop_
_publ_author_name
'Ghorai D.'
'Mani G.'
_cell_length_a                      8.678
_cell_length_b                      10.1309
_cell_length_c                      10.3932
_cell_angle_alpha                   104.171
_cell_angle_beta                    108.391
_cell_angle_gamma                   110.259
_cell_volume                        746.3178
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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 2 0.80794 0.41561 0.07956 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 7.6582 1 0 0 0 2 1 0 0 v 1
ZA1 ZA1 7.7953 1 0 0 0 2 2 1 1 v 1
ZA1 ZA1 8.6780 1 0 0 0 1 -1 0 0 v 2
ZA1 ZA1 10.3932 1 0 0 0 1 0 0 -1 v 2
ZA1 ZA1 6.0299 1 0 0 0 2 1 1 0 v 1
ZA1 ZA1 4.2055 1 0 0 0 2 2 1 0 v 1
ZA1 ZA1 10.7987 1 0 0 0 1 -1 -1 -1 v 2
ZA1 ZA1 10.1309 1 0 0 0 1 0 -1 0 v 2
#End of data_0-TOPOS_DOLXEJ_sqc722