#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/66/2216661.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_2216661 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _[local]_cod_cif_authors_sg_H-M 'R 3 c' loop_ _publ_author_name 'Weil, Matthias' 'St\"oger, Berthold' _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_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 ; _symmetry_cell_setting hexagonal _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) _[local]_cod_data_source_file mg2042.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' 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' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Ga Ga1 0.0000 0.0000 0.09638(2) 0.00750(10) Uani d S 1 Ga Ga2 0.3333 0.6667 0.00547(2) 0.00893(10) Uani d S 1 Te Te 0.38972(2) 0.23787(2) 0.053606(9) 0.00860(5) Uani d . 1 O O1 0.1896(3) 0.0480(3) 0.04221(10) 0.0117(4) Uani d . 1 O O2 0.1524(3) 0.1845(3) 0.15207(11) 0.0146(4) Uani d . 1 O O3 0.4808(3) 0.1732(3) 0.12004(11) 0.0138(4) Uani d . 1 O O4 0.1786(4) 0.4827(4) 0.06755(13) 0.0238(5) Uani d D 1 H H1 0.208(5) 0.467(5) 0.1097(16) 0.017(6) Uiso d D 1 H H2 0.118(5) 0.378(4) 0.0461(19) 0.017(6) Uiso d D 1 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 0.00780(14) 0.00780(14) 0.00689(18) 0.00390(7) 0.000 0.000 Ga2 0.00992(15) 0.00992(15) 0.00694(17) 0.00496(7) 0.000 0.000 Te 0.00799(9) 0.00895(9) 0.00906(6) 0.00439(7) 0.00024(5) 0.00030(5) O1 0.0065(8) 0.0117(10) 0.0117(8) 0.0005(7) 0.0016(7) -0.0044(7) O2 0.0122(10) 0.0144(10) 0.0140(8) 0.0042(8) -0.0016(7) -0.0091(8) O3 0.0148(10) 0.0122(10) 0.0135(8) 0.0061(9) -0.0060(8) -0.0016(7) O4 0.0221(13) 0.0249(14) 0.0206(11) 0.0088(11) 0.0053(10) 0.0078(10) 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 3 1.966(2) ? Ga1 O1 . 1.966(2) y Ga1 O1 2 1.966(2) ? Ga1 O2 . 1.984(2) y Ga1 O2 2 1.984(2) ? Ga1 O2 3 1.984(2) ? Ga2 O3 11_554 1.973(2) ? Ga2 O3 10_564 1.973(2) y Ga2 O3 12_454 1.973(2) ? Ga2 O4 3_565 2.065(3) ? Ga2 O4 . 2.065(3) y Ga2 O4 2_665 2.065(3) ? Te O2 10_554 1.865(2) y Te O3 . 1.871(2) y Te O1 . 1.877(2) y O4 H1 . 0.94(3) ? O4 H2 . 0.97(3) ? 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 O1 3 . 91.65(9) ? O1 Ga1 O1 3 2 91.65(9) ? O1 Ga1 O1 . 2 91.65(9) ? O1 Ga1 O2 3 . 176.01(11) ? O1 Ga1 O2 . . 86.13(9) ? O1 Ga1 O2 2 . 91.73(11) ? O1 Ga1 O2 3 2 91.73(11) ? O1 Ga1 O2 . 2 176.01(11) ? O1 Ga1 O2 2 2 86.13(9) ? O2 Ga1 O2 . 2 90.61(10) ? O1 Ga1 O2 3 3 86.13(9) ? O1 Ga1 O2 . 3 91.73(11) ? O1 Ga1 O2 2 3 176.01(11) ? O2 Ga1 O2 . 3 90.61(10) ? O2 Ga1 O2 2 3 90.61(10) ? O3 Ga2 O3 11_554 10_564 93.85(10) ? O3 Ga2 O3 11_554 12_454 93.85(10) ? O3 Ga2 O3 10_564 12_454 93.85(10) ? O3 Ga2 O4 11_554 3_565 174.70(11) ? O3 Ga2 O4 10_564 3_565 90.39(12) ? O3 Ga2 O4 12_454 3_565 89.04(12) ? O3 Ga2 O4 11_554 . 89.04(12) ? O3 Ga2 O4 10_564 . 174.70(11) ? O3 Ga2 O4 12_454 . 90.39(12) ? O4 Ga2 O4 3_565 . 86.49(12) ? O3 Ga2 O4 11_554 2_665 90.39(12) ? O3 Ga2 O4 10_564 2_665 89.04(12) ? O3 Ga2 O4 12_454 2_665 174.70(11) ? O4 Ga2 O4 3_565 2_665 86.49(12) ? O4 Ga2 O4 . 2_665 86.49(12) ? O2 Te O3 10_554 . 94.37(10) y O2 Te O1 10_554 . 91.62(10) y O3 Te O1 . . 100.80(11) y Te O1 Ga1 . . 121.95(11) ? Te O2 Ga1 16_554 . 125.93(14) ? Te O3 Ga2 . 16_654 121.25(13) ? Ga2 O4 H1 . . 124(3) ? Ga2 O4 H2 . . 114(3) ? H1 O4 H2 . . 109(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O4 H1 O2 . 0.94(3) 2.62(4) 3.226(4) 123(3) O4 H1 O1 16_554 0.94(3) 2.14(3) 3.060(3) 170(4) O4 H2 O1 2 0.97(3) 2.01(4) 2.915(4) 154(4) _cod_database_code 2216661