#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/45/4334598.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_4334598
loop_
_publ_author_name
'Agata Szczeszak'
'Tomasz Grzyb'
'Bolesław Barszcz'
'Vitali Nagirnyi'
'Aleksei Kotlov'
'Stefan Lis'
_publ_section_title
;
 Hydrothermal Synthesis and Structural and Spectroscopic Properties of the
 New Triclinic Form of GdBO3:Eu3+ Nanocrystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4934
_journal_page_last               4940
_journal_paper_doi               10.1021/ic302525k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B Gd O3'
_chemical_formula_weight         216.0582
_chemical_name_common            GdBO3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.8744
_cell_angle_beta                 108.37992
_cell_angle_gamma                92.7143
_cell_formula_units_Z            4
_cell_length_a                   6.4660335
_cell_length_b                   6.4648
_cell_length_c                   6.191681
_cell_measurement_temperature    293
_cell_volume                     230.767
_computing_structure_refinement  'Maud, version 2.33'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_refine_ls_goodness_of_fit_all   0.012917261
_refine_ls_R_factor_all          0.022438211
_refine_ls_wR_factor_all         0.033716463
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.7
_cod_data_source_file            ic302525k_si_002.cif
_cod_data_source_block           GdBO3
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'Gd B O3'
_cod_database_code               4334598
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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Gd1 Gd 1.000 0.8452 0.2643 0.0534 0.5268408
Gd2 Gd 1.000 0.2856 0.1846 0.5628 0.5268408
B1 B 1.000 0.7709 0.2783 0.4931 0.5268408
B2 B 1.000 0.7366 0.7556 0.9842 0.5268408
O1 O 1.000 0.4792 0.223 0.9476 0.5268408
O2 O 1.000 0.2271 0.1233 0.1599 0.5268408
O3 O 1.000 0.6536 0.206 0.6348 0.5268408
O4 O 1.000 0.1216 0.8531 0.618 0.5268408
O5 O 1.000 0.2357 0.63 0.5253 0.5268408
O6 O 1.000 0.8534 0.6513 0.0839 0.5268408
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Gd+0 3.000 0.940
B 3.000 1.200
O+0 -2.000 1.210
