data_0-TOPOS_MOBWEH_snq;6/3/t7;sqc836
_database_code_CSD                  MOBWEH
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        snq;6/3/t7;sqc836
_chemical_name_systematic
;
methyl 1,4-diphenyl-2,3,4,9-tetrahydro-1H-\b-carboline-4-carboxylate.
 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            'Chemical Science'
_citation_year                      2014
_citation_journal_volume            5
_citation_page_first                1799
_citation_special_details
;
File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stan
d; INTRA=V| 
;
loop_
_publ_author_name
'Mori K.'
'Wakazawa M.'
'Akiyama T.'
_cell_length_a                      21.2628
_cell_length_b                      21.2628
_cell_length_c                      9.0321
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        4083.473
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P -4 21 c'
_symmetry_Int_Tables_number         114
_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
3 1/2+x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 1/2+y,1/2+x,1/2+z
6 1/2-y,1/2-x,1/2+z
7 -y,x,-z
8 y,-x,-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 8 0.43610 0.26511 0.12355 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 9.0321 1 0 0 0 1 0 0 -1 v 8
ZA1 ZA1 7.6526 1 0 0 0 7 1 0 0 v 8
ZA1 ZA1 7.5500 1 0 0 0 6 0 0 -1 v 8
#End of data_0-TOPOS_MOBWEH_snq;6/3/t7;sqc836