Ga~2~(TeO~3~)~3~(H~2~O)~3~
Weil, Matthias; Stöger, Berthold; Acta Crystallographica Section E 63 (2007) i202–i202; doi:10.1107/S1600536807060011

data_2216661
_publ_section_title
;
 Ga~2~(TeO~3~)~3~(H~2~O)~3~
;
_journal_coeditor_code           MG2042
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i202
_journal_page_last               i202
_journal_paper_doi               10.1107/S1600536807060011
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ga2 (Te O3)3 (H2 O)3'
_chemical_formula_structural     'Ga2 (Te O3)2 (H2 O)3'
_chemical_formula_sum            'Ga2 H6 O12 Te3'
_chemical_formula_weight         720.29
_chemical_name_systematic
;
digallium(III) tris[tellurate(IV)] trihydrate
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.5404(13)
_cell_length_b                   9.5404(13)
_cell_length_c                   20.3472(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.131
_cell_measurement_theta_min      10.002
_cell_volume                     1603.9(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA implemented in PLATON (Spek, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
coordinates taken from an isotypic structure (Giester & Pertlik, 1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8621
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.121
_exptl_absorpt_correction_T_max  0.1965
_exptl_absorpt_correction_T_min  0.1063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.307
_refine_ls_abs_structure_details 'Flack (1983), 780 Friedel pairs'
_refine_ls_abs_structure_Flack   0.542(16)
_refine_ls_extinction_coef       0.00111(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1569
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0129P)^2^+4.6051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                1563
_reflns_number_total             1569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2216661
_cod_database_fobs_code          2216661