# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Szczeszak, Agata'
;
Department of Rare Earths, Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznan, Poland
;
'Grzyb, Tomasz'
;
Department of Rare Earths, Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznan, Poland
;
'Lis, Stefan'
;
Department of Rare Earths, Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznan, Poland
;
'Wiglusz, Rafael J.'
;
Institute of Low Temperature and Structure Research, Polish Academy of =
Sciences
Okolna 2, 50-422 Wroclaw, Poland
;
loop_
_publ_contact_author_address
;
Department of Rare Earths, Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznan, Poland
;
_publ_contact_author_email       blis@amu.edu.pl
_publ_contact_author_phone       '+48 61 8291345'
loop_
_publ_contact_author_name
'Stefan Lis'
_publ_section_title              
;
Revision of structural properties of GdBO3 nanopowders doped with Eu3+ =
ions through spectroscopic studies
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 868311'
_audit_update_record             
;
2012-01-28 # Formatted by publCIF
;
_chemical_name_common            'gadolinium orthoborate'
_chemical_melting_point          ?
_chemical_formula_moiety         'B Gd O3'
_chemical_formula_sum            'B Gd O3'
_chemical_formula_weight         216.0582
_cell_length_a                   11.495934
_cell_length_b                   6.6452513
_cell_length_c                   9.683433
_cell_angle_alpha                90.000
_cell_angle_beta                 113.07811
_cell_angle_gamma                90.000
_cell_volume                     680.5489
_cell_formula_units_Z            12
_exptl_crystal_density_diffrn    6.326
_symmetry_int_tables_number      15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_diffrn_reflns_number            484
_refine_ls_R_factor_all          0.025881954
_refine_ls_wR_factor_all         0.032762956
_refine_ls_goodness_of_fit_all   0.02736129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Gd +3 0.940
B +3 0.020
O -2 1.210

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Wyckoff_symbol
_atom_site_B_iso_or_equiv
Gd1 Gd 0.2500 0.2500 0.0000 1.000 4c 0.026060041
Gd2 Gd 0.084059134 0.252719 0.5000 1.000 8f 0.020141412
B1 B 0.11914503 0 0.2500 1.000 8f 0.45096636
B2 B 0.0000 0.68765514 0.2500 1.000 4e 0.06351655
O1 O 0.12536068 0 0.13470124 1.000 8f 0.2855935
O2 O 0.19323945 0.08984554 0.38142416 1.000 8f 0.006273088
O3 O 0.039566062 0.57043606 0.39338017 1.000 8f 0.024926513
O4 O 0.32924357 0.26716546 0.2500 1.000 8f 0.013622772
O5 O 0 0.1493625 0.2500 1.000 4e 0.35604486

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