data_2004987
_publ_contact_author
;
Johan Åhman
Hörnell Elektrooptik - Speedglas
S-780 41 Gagnef
Sweden
;
_publ_section_title
;
 A Reinvestigation of β-Gallium Oxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1336
_journal_page_last               1338
_journal_paper_doi               10.1107/S0108270195016404
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '\b-Ga2 O3'
_chemical_formula_moiety         'Ga2 O3'
_chemical_formula_sum            'Ga2 O3'
_chemical_formula_weight         187.44
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.214(3)
_cell_length_b                   3.0371(9)
_cell_length_c                   5.7981(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      43.0
_cell_measurement_theta_min      28.0
_cell_volume                     208.85(9)
_computing_cell_refinement       'LATCON (Schwarzenbach & King, 1992)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYST (Lundgren, 1982)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_refinement  CRYST
_computing_structure_solution    CRYST
_diffrn_ambient_temperature      273
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_sigmaI/netI    0.03
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2787
_diffrn_reflns_theta_max         39.95
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.469
_exptl_absorpt_correction_T_max  0.2639
_exptl_absorpt_correction_T_min  0.0983
_exptl_absorpt_correction_type   'numerical integration'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.961
_exptl_crystal_density_method    none
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             344.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.89
_refine_diff_density_min         -1.61
_refine_ls_extinction_coef       1280.00000
_refine_ls_extinction_method
'isotropic type II Gaussian (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'no H atoms in cell'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         672
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/3D[σ²(F) + 0.025F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          672
_reflns_number_total             1481
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    fg1144.cif
_[local]_cod_data_source_block   JAAGA3
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
_[local]_cod_chemical_formula_sum_orig 'Ga2 O3 '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/3D[\s^2^(F) + 0.025F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/3D[\s^2^(F) +
0.025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        208.850(10)
_cod_database_code               2004987
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
'1/2+x, 1/2+y,+z'
' +x, -y, +z'
'1/2+x, 1/2-y,+z'
' -x, -y, -z'
'1/2-x, 1/2-y,-z'
' -x, +y, -z'
'1/2-x, 1/2+y,-z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga1 0.00440(10) 0.00400(10) 0.00330(10) 0 0.00110(10) 0
Ga2 0.00380(10) 0.00380(10) 0.00410(10) 0 0.00040(10) 0
O1 0.0093(7) 0.0051(6) 0.0031(6) 0 0.0010(5) 0
O2 0.0020(5) 0.0053(6) 0.0087(7) 0 -0.0001(5) 0
O3 0.0051(6) 0.0041(5) 0.0035(6) 0 0.0015(5) 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Ga1 .09050(2) .0000 .79460(5) .00380(10) Uani
Ga2 .15866(2) .5000 .31402(5) .00400(10) Uani
O1 .1645(2) .0000 .1098(3) .0060(4) Uani
O2 .1733(2) .0000 .5632(4) .0056(4) Uani
O3 -.0041(2) .5000 .2566(3) .0042(4) Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga 0.231 1.608 'International Tables'
O 0.011 0.006 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -1 -1
3 1 -1
4 0 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ga1 O2 1_556 . 119.59(9) yes
O1 Ga1 O3 1_556 5_556 106.79(7) yes
O2 Ga1 O3 . 5_556 105.92(7) yes
O3 Ga1 O3 5_556 5_566 111.90(10) yes
O1 Ga2 O1 . 1_565 103.22(9) yes
O1 Ga2 O2 . . 80.91(6) yes
O1 Ga2 O2 . 6_556 91.87(7) yes
O1 Ga2 O2 . 1_565 171.86(7) no
O1 Ga2 O3 . . 94.66(7) yes
O2 Ga2 O2 . 1_565 94.14(7) yes
O2 Ga2 O2 . 6_556 80.91(6) yes
O2 Ga2 O3 . . 91.95(7) yes
O2 Ga2 O3 6_556 . 169.46(8) no
Ga1 O1 Ga2 1_554 . 121.81(6) no
Ga2 O1 Ga2 1_545 . 103.22(9) no
Ga1 O2 Ga2 . . 122.01(6) no
Ga1 O2 Ga2 . 6_556 115.48(9) no
Ga2 O2 Ga2 . 1_545 94.15(8) no
Ga2 O2 Ga2 . 6_556 99.09(6) no
Ga1 O3 Ga1 5_556 5_566 111.90(10) no
Ga1 O3 Ga2 5_556 . 123.78(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O1 1_556 1.835(2) yes
Ga1 O2 . 1.863(2) yes
Ga1 O3 5_556 1.8330(10) yes
Ga2 O1 . 1.9370(10) yes
Ga2 O2 . 2.0740(10) yes
Ga2 O2 6_556 2.005(2) yes
Ga2 O3 . 1.935(2) yes
