#------------------------------------------------------------------------------
#$Date: 2026-03-05 14:03:24 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304940 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064285
loop_
_publ_author_name
'Sikdar, Papiya'
'Choudhuri, Tathagata'
'Das, Sourav'
'Paul, Suvam'
'Bagdi, Avik Kumar'
_publ_section_title
;
 Photocatalyst-free visible-light-induced cross-dehydrogenative
 sulfenylation of aminocoumarins and amino-1,4-naphthoquinones
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4074
_journal_page_last               4079
_journal_paper_doi               10.1039/D5NJ04082E
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'Ba0.95 Br1.52 Eu0.05 I0.48'
_chemical_name_systematic
;
Barium Europium Bromide Iodide (0.95/0.05/1.52/0.48)
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2018-02-28 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4678
_cell_length_b                   4.9958
_cell_length_c                   9.9513
_cell_volume                     420.974
_refine_ls_R_factor_all          0.0319
_cod_data_source_file            d5nj04082e2.cif
_cod_data_source_block           248305-ICSD
_cod_depositor_comments
'Adding full bibliography for 7064284--7064285.cif.'
_cod_original_cell_volume        420.97
_cod_database_code               7064285
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I1- 0.52882 0.25 0.32982
Br1 Br1- 0.52882 0.25 0.32982
Ba1 Ba2+ 0.76003 0.25 0.62176
Eu1 Eu2+ 0.76003 0.25 0.62176
Br2 Br1- 0.14368 0.25 0.56786
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.nima.2010.10.058 2011
