#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/90/2209029.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_2209029
loop_
_publ_author_name
'Nakatsuka, Akihiko'
'Ikeda, Yuya'
'Nakayama, Noriaki'
'Mizota, Tadato'
_publ_section_title
;
 Inversion parameter of the CoGa₂O₄ spinel determined from
 single-crystal X-ray data
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i109
_journal_page_last               i111
_journal_paper_doi               10.1107/S1600536806011044
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Co Ga2 O4'
_chemical_formula_moiety         'Co Ga2 O4'
_chemical_formula_structural     'Co Ga2 O4'
_chemical_formula_sum            'Co Ga2 O4'
_chemical_formula_weight         262.37
_chemical_name_systematic        'cobalt digallium tetraoxide'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3281(3)
_cell_length_b                   8.3281(3)
_cell_length_c                   8.3281(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      20.0
_cell_volume                     577.61(4)
_computing_cell_refinement       WinAFC
_computing_data_collection       'WinAFC (Rigaku Corporation, 1999)'
_computing_data_reduction        'RADY (Sasaki, 1987)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  RADY
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            613
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_standards_decay_%        0.96
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.014
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    6.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       3.06(6)\\times10^-4^
_refine_ls_extinction_method
'isotropic Type I (Becker & Coppens, 1974a,b)'
_refine_ls_goodness_of_fit_ref   1.722
_refine_ls_number_parameters     9
_refine_ls_number_reflns         215
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.00008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0229
_reflns_number_gt                215
_reflns_number_total             248
_reflns_threshold_expression     F>3σ(F)
_cod_data_source_file            wm2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2209029
_cod_database_fobs_code          2209029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
z,x,y
z,1/4-x,1/4-y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
y,z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
1/4-y,1/4-z,x
x,z,y
x,1/4-z,1/4-y
1/4-x,z,1/4-y
1/4-x,1/4-z,y
y,x,z
y,1/4-x,1/4-z
1/4-y,x,1/4-z
1/4-y,1/4-x,z
z,y,x
z,1/4-y,1/4-x
1/4-z,y,1/4-x
1/4-z,1/4-y,x
-x,-y,-z
-x,1/4+y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/4+y,-z
-z,-x,-y
-z,1/4+x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/4+x,-y
-y,-z,-x
-y,1/4+z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/4+z,-x
-x,-z,-y
-x,1/4+z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/4+z,-y
-y,-x,-z
-y,1/4+x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/4+x,-z
-z,-y,-x
-z,1/4+y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/4+y,-x
x,1/2+y,1/2+z
x,3/4-y,3/4-z
1/4-x,1/2+y,3/4-z
1/4-x,3/4-y,1/2+z
z,1/2+x,1/2+y
z,3/4-x,3/4-y
1/4-z,1/2+x,3/4-y
1/4-z,3/4-x,1/2+y
y,1/2+z,1/2+x
y,3/4-z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,3/4-z,1/2+x
x,1/2+z,1/2+y
x,3/4-z,3/4-y
1/4-x,1/2+z,3/4-y
1/4-x,3/4-z,1/2+y
y,1/2+x,1/2+z
y,3/4-x,3/4-z
1/4-y,1/2+x,3/4-z
1/4-y,3/4-x,1/2+z
z,1/2+y,1/2+x
z,3/4-y,3/4-x
1/4-z,1/2+y,3/4-x
1/4-z,3/4-y,1/2+x
-x,1/2-y,1/2-z
-x,3/4+y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,3/4+y,1/2-z
-z,1/2-x,1/2-y
-z,3/4+x,3/4+y
1/4+z,1/2-x,3/4+y
1/4+z,3/4+x,1/2-y
-y,1/2-z,1/2-x
-y,3/4+z,3/4+x
1/4+y,1/2-z,3/4+x
1/4+y,3/4+z,1/2-x
-x,1/2-z,1/2-y
-x,3/4+z,3/4+y
1/4+x,1/2-z,3/4+y
1/4+x,3/4+z,1/2-y
-y,1/2-x,1/2-z
-y,3/4+x,3/4+z
1/4+y,1/2-x,3/4+z
1/4+y,3/4+x,1/2-z
-z,1/2-y,1/2-x
-z,3/4+y,3/4+x
1/4+z,1/2-y,3/4+x
1/4+z,3/4+y,1/2-x
1/2+x,y,1/2+z
1/2+x,1/4-y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/4-y,1/2+z
1/2+z,x,1/2+y
1/2+z,1/4-x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/4-x,1/2+y
1/2+y,z,1/2+x
1/2+y,1/4-z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/4-z,1/2+x
1/2+x,z,1/2+y
1/2+x,1/4-z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/4-z,1/2+y
1/2+y,x,1/2+z
1/2+y,1/4-x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/4-x,1/2+z
1/2+z,y,1/2+x
1/2+z,1/4-y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/4-y,1/2+x
1/2-x,-y,1/2-z
1/2-x,1/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,1/4+y,1/2-z
1/2-z,-x,1/2-y
1/2-z,1/4+x,3/4+y
3/4+z,-x,3/4+y
3/4+z,1/4+x,1/2-y
1/2-y,-z,1/2-x
1/2-y,1/4+z,3/4+x
3/4+y,-z,3/4+x
3/4+y,1/4+z,1/2-x
1/2-x,-z,1/2-y
1/2-x,1/4+z,3/4+y
3/4+x,-z,3/4+y
3/4+x,1/4+z,1/2-y
1/2-y,-x,1/2-z
1/2-y,1/4+x,3/4+z
3/4+y,-x,3/4+z
3/4+y,1/4+x,1/2-z
1/2-z,-y,1/2-x
1/2-z,1/4+y,3/4+x
3/4+z,-y,3/4+x
3/4+z,1/4+y,1/2-x
1/2+x,1/2+y,z
1/2+x,3/4-y,1/4-z
3/4-x,1/2+y,1/4-z
3/4-x,3/4-y,z
1/2+z,1/2+x,y
1/2+z,3/4-x,1/4-y
3/4-z,1/2+x,1/4-y
3/4-z,3/4-x,y
1/2+y,1/2+z,x
1/2+y,3/4-z,1/4-x
3/4-y,1/2+z,1/4-x
3/4-y,3/4-z,x
1/2+x,1/2+z,y
1/2+x,3/4-z,1/4-y
3/4-x,1/2+z,1/4-y
3/4-x,3/4-z,y
1/2+y,1/2+x,z
1/2+y,3/4-x,1/4-z
3/4-y,1/2+x,1/4-z
3/4-y,3/4-x,z
1/2+z,1/2+y,x
1/2+z,3/4-y,1/4-x
3/4-z,1/2+y,1/4-x
3/4-z,3/4-y,x
1/2-x,1/2-y,-z
1/2-x,3/4+y,1/4+z
3/4+x,1/2-y,1/4+z
3/4+x,3/4+y,-z
1/2-z,1/2-x,-y
1/2-z,3/4+x,1/4+y
3/4+z,1/2-x,1/4+y
3/4+z,3/4+x,-y
1/2-y,1/2-z,-x
1/2-y,3/4+z,1/4+x
3/4+y,1/2-z,1/4+x
3/4+y,3/4+z,-x
1/2-x,1/2-z,-y
1/2-x,3/4+z,1/4+y
3/4+x,1/2-z,1/4+y
3/4+x,3/4+z,-y
1/2-y,1/2-x,-z
1/2-y,3/4+x,1/4+z
3/4+y,1/2-x,1/4+z
3/4+y,3/4+x,-z
1/2-z,1/2-y,-x
1/2-z,3/4+y,1/4+x
3/4+z,1/2-y,1/4+x
3/4+z,3/4+y,-x
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.1250 0.1250 0.1250 0.003730(10) Uani d SP 0.425
Ga Ga1 0.1250 0.1250 0.1250 0.00373 Uani d SP 0.575(4)
Co Co2 0.5000 0.5000 0.5000 0.003530(10) Uani d SP 0.288
Ga Ga2 0.5000 0.5000 0.5000 0.00353 Uani d SP 0.712
O O 0.25842(19) 0.25842 0.25842 0.00760(4) Uani d S 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.299 0.973
;International Tables for X-ray Crystallography
  (1974, Vol. IV)
;
Ga Ga 0.163 1.609
;International Tables for X-ray Crystallography
  (1974, Vol. IV)
;
O O 0.008 0.006
;International Tables for X-ray Crystallography
  (1974, Vol. IV)
;
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
O Co1/Ga1 O . 2_555 109.47(10) no
O Co1/Ga1 O . 3_555 109.47(10) no
O Co1/Ga1 O . 4_555 109.47(10) no
O Co1/Ga1 O 3_555 2_555 109.47(10) no
O Co1/Ga1 O 4_555 2_555 109.47(10) no
O Co1/Ga1 O 4_555 3_555 109.47(10) no
O Co2/Ga2 O 148_555 99_555 85.94(7) no
O Co2/Ga2 O 148_555 50_555 85.94(7) no
O Co2/Ga2 O 148_555 28_556 179.97 no
O Co2/Ga2 O 148_555 27_565 94.06(7) no
O Co2/Ga2 O 148_555 26_655 94.06(7) no
O Co2/Ga2 O 99_555 50_555 85.94(7) no
O Co2/Ga2 O 99_555 28_556 94.06(7) no
O Co2/Ga2 O 99_555 27_565 179.97 no
O Co2/Ga2 O 99_555 26_655 94.06(9) no
O Co2/Ga2 O 50_555 28_556 94.06(7) no
O Co2/Ga2 O 50_555 27_565 94.06(9) no
O Co2/Ga2 O 50_555 26_655 180.00 no
O Co2/Ga2 O 28_556 27_565 85.94(7) no
O Co2/Ga2 O 28_556 26_655 85.94(7) no
O Co2/Ga2 O 27_565 26_655 85.94(7) no
Co1/Ga1 O Co/Ga2 . 172_446 122.44(8) no
Co1/Ga1 O Co/Ga2 . 123_464 122.44(8) no
Co1/Ga1 O Co/Ga2 . 74_644 122.44(8) no
Co2/Ga2 O Co/Ga2 172_446 123_464 93.92(7) no
Co2/Ga2 O Co/Ga2 172_446 74_644 93.92(7) no
Co2/Ga2 O Co/Ga2 123_464 74_644 93.92(7) 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
Co1/Ga1 O . 1.9245(16) yes
Co1/Ga1 O 2_555 1.9245(16) no
Co1/Ga1 O 3_555 1.9245(16) no
Co1/Ga1 O 4_555 1.9245(16) no
Co2/Ga2 O 26_655 2.0144(16) yes
Co2/Ga2 O 27_565 2.0144(16) no
Co2/Ga2 O 28_556 2.0144(16) no
Co2/Ga2 O 50_555 2.0144(16) no
Co2/Ga2 O 99_555 2.0144(16) no
Co2/Ga2 O 148_555 2.0144(16) no
O O 3_555 3.143(3) yes
O O 4_555 3.143(3) no
O O 148_555 2.746(3) yes
O O 99_555 2.746(3) no
O O 124_455 2.9478(16) yes
O O 76_545 2.9478(16) no
O O 75_554 2.9478(16) no
O O 171_455 2.9478(16) no
