#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/51/2015120.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_2015120
loop_
_publ_author_name
'Chen, Xuean'
'Xue, Hai-Ping'
'Chang, Xi-Nan'
'Zang, He-Gui'
'Xiao, Wei-Qiang'
_publ_section_title
;
 Gallium tris(iodate), Ga(IO₃)₃
;
_journal_coeditor_code           EM1002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i109
_journal_page_last               i110
_journal_paper_doi               10.1107/S0108270105029835
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ga (I1 O3)3'
_chemical_formula_moiety         'Ga I3 O9'
_chemical_formula_sum            'Ga I3 O9'
_chemical_formula_weight         594.42
_chemical_name_systematic
;
Gallium tris(iodate)
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.0924(5)
_cell_length_b                   9.0924(5)
_cell_length_c                   5.2862(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      20.14
_cell_volume                     378.47(6)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1994)'
_computing_data_reduction        'Rigaku/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2720
_diffrn_reflns_theta_full        32.52
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        +-0.85
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.897
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfman & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.634
_refine_diff_density_min         -1.025
_refine_ls_abs_structure_details 'Flack (1983), 412 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0907(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         913
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.013P)²+0.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                902
_reflns_number_total             913
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            em1002.cif
_cod_data_source_block           I
_cod_database_code               2015120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ga1 0.6667 0.3333 0.39431(10) 0.00503(11) Uani d S 1 . . Ga
I1 0.68630(2) 0.662936(19) 0.75374(7) 0.00592(7) Uani d . 1 . . I
O1 0.5772(3) 0.4499(3) 0.6077(5) 0.0094(4) Uani d . 1 . . O
O2 0.8307(3) 0.7799(3) 0.5055(6) 0.0154(5) Uani d . 1 . . O
O3 0.5221(3) 0.7137(3) 0.6667(4) 0.0077(4) Uani d . 1 . . O
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 0.00420(14) 0.00420(14) 0.0067(2) 0.00210(7) 0.000 0.000
I1 0.00570(9) 0.00658(9) 0.00658(9) 0.00388(6) -0.00030(12) -0.00149(7)
O1 0.0094(10) 0.0057(9) 0.0130(10) 0.0037(8) 0.0017(9) -0.0022(8)
O2 0.0126(11) 0.0134(11) 0.0186(12) 0.0052(9) 0.0104(9) 0.0032(10)
O3 0.0073(10) 0.0115(11) 0.0079(8) 0.0074(9) 0.0006(7) 0.0006(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Ga1 O3 5_554 6_654 86.28(10) no
O3 Ga1 O3 5_554 4_664 86.28(10) yes
O3 Ga1 O3 6_654 4_664 86.28(10) no
O3 Ga1 O1 5_554 3_665 98.46(10) yes
O3 Ga1 O1 6_654 3_665 85.24(10) yes
O3 Ga1 O1 4_664 3_665 169.98(10) yes
O3 Ga1 O1 5_554 2_655 85.24(10) no
O3 Ga1 O1 6_654 2_655 169.98(10) no
O3 Ga1 O1 4_664 2_655 98.46(10) no
O1 Ga1 O1 3_665 2_655 90.75(11) yes
O3 Ga1 O1 5_554 . 169.98(10) no
O3 Ga1 O1 6_654 . 98.46(10) no
O3 Ga1 O1 4_664 . 85.24(10) no
O1 Ga1 O1 3_665 . 90.75(11) no
O1 Ga1 O1 2_655 . 90.75(11) no
O2 I1 O3 . . 96.61(12) yes
O2 I1 O1 . . 99.61(12) yes
O3 I1 O1 . . 94.68(11) yes
I1 O1 Ga1 . . 130.58(13) yes
I1 O3 Ga1 . 4_665 121.80(12) yes
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 O3 5_554 1.960(2) yes
Ga1 O3 6_654 1.960(2) no
Ga1 O3 4_664 1.960(2) no
Ga1 O1 3_665 1.980(2) no
Ga1 O1 2_655 1.980(2) no
Ga1 O1 . 1.980(2) yes
I1 O2 . 1.783(3) yes
I1 O3 . 1.828(2) yes
I1 O1 . 1.847(2) yes
