#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012690.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012690
loop_
_publ_author_name
'Villafuerte-Castrej\'on, Mar\'ia-Elena'
'Bucio, Lauro'
'S\'anchez-Arjona, Angel'
'Duque, Julio'
'Pom\'es, Ram\'on'
_publ_section_title
;
 \g-Sodium gallate: a Rietveld refinement using X-ray powder
 diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i70
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Na Ga O2'
_chemical_formula_sum            'Ga Na O2'
_chemical_formula_weight         124.708
_chemical_name_systematic        ' \g sodium gallate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   5.3145(2)
_cell_length_b                   10.6234(5)
_cell_length_c                   14.7782(7)
_cell_measurement_temperature    295
_cell_volume                     834.35(6)
_computing_cell_refinement       'LSUCRI (Garvey, 1986)'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_data_reduction        'Please provide missing details'
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_publication_material  ATOMS
_computing_structure_refinement  'FULLPROF (unpublished)'
_computing_structure_solution    'Please provide missing details'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_monochromator  graphite
_exptl_absorpt_coefficient_mu    17.13
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     47
_[local]_cod_data_source_file    br1357.cif
_[local]_cod_data_source_block   I
_[local]_cod_chemical_formula_sum_orig 'Na Ga O2'
_cod_original_cell_volume        834.36(7)
_cod_database_code               2012690
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Ga1 0.1957(5) 0.0245(3) 0.1874(4) 0.0065(6) 1
Ga2 0.3085(6) 0.2767(3) 0.0618(3) 0.0065(6) 1
Na1 0.717(2) 0.9850(10) 0.0660(10) 0.0200(10) 1
Na2 0.815(2) 0.2730(10) 0.1900(10) 0.0200(10) 1
O1 0.640(3) 0.2740(10) 0.0400(10) 0.0050(10) 1
O2 0.212(2) 0.4420(10) 0.0830(10) 0.0050(10) 1
O3 0.225(2) 0.194(2) 0.1700(10) 0.0050(10) 1
O4 0.134(3) 0.4810(10) 0.2890(10) 0.0050(10) 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga -1.3540 0.7770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1290 0.1240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0470 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.544
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 Ga1 O3 109.1(14)
O2 Ga1 O4 107.0(13)
O2 Ga1 O4' 116.0(14)
O3 Ga1 O4 110.8(13)
O3 Ga1 O4' 109.1(13)
O4 Ga1 O4' 104.7(13)
O1 Ga2 O1' 109.2(13)
O1 Ga2 O2 108.5(12)
O1 Ga2 O3 112.2(13)
O1' Ga2 O2 106.5(13)
O1' Ga2 O3 116.5(14)
O2 Ga2 O3 103.5(13)
O1 Na1 O2 99.6(10)
O1 Na1 O2' 98.3(9)
O1 Na1 O4 91.2(10)
O2 Na1 O2' 99.1(10)
O2 Na1 O4 153.3(13)
O2' Na1 O4 103.4(10)
O1 Na2 O3 104.2(10)
O1 Na2 O3' 139.2(13)
O1 Na2 O4 87.8(10)
O3 Na2 O3' 100.2(10)
O3 Na2 O4 135.0(10)
O3' Na2 O4 97.6(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O2 1.84(2) yes
Ga1 O3 1.83(2) yes
Ga1 O4 1.85(2) yes
Ga1 O4' 1.81(2) yes
Ga2 O1 1.79(2) yes
Ga2 O1' 1.83(2) yes
Ga2 O2 1.85(2) yes
Ga2 O3 1.87(2) yes
Na1 O1 2.39(2) yes
Na1 O2 2.33(2) yes
Na1 O2' 2.34(2) yes
Na1 O4 2.29(2) yes
Na2 O1 2.40(2) yes
Na2 O3 2.350(10) yes
Na2 O3' 2.29(2) yes
Na2 O4 2.43(2) yes