#------------------------------------------------------------------------------ #$Date: 2017-05-24 09:41:41 +0300 (Wed, 24 May 2017) $ #$Revision: 196940 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/07/2020751.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_2020751 loop_ _publ_author_name 'Huyghe, M.' 'Lee, M.-R.' 'Quarton, M.' 'Robert, F.' _publ_section_title ; Structure cristalline de K2Th(MoO4)3 ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 244 _journal_page_last 246 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'K2 Mo3 O12 Th' _chemical_formula_weight 790.05 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90. _cell_angle_beta 105.756(5) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 17.649(2) _cell_length_b 12.143(2) _cell_length_c 5.3688(2) _cell_volume 1107.4(2) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 17.916 _exptl_crystal_density_diffrn 4.738 _exptl_crystal_density_meas 4.75 _exptl_crystal_F_000 1360 _refine_ls_number_reflns 3516 _refine_ls_R_factor_gt 0.025 _refine_ls_wR_factor_gt 0.024 _cod_data_source_file Acta-Cryst-1991-C47-244-246.cif _cod_data_source_block K2Th(MoO4)3 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2020751 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Th Th Uiso 0.50000 0.37376(1) 0.75000 1.000 0.0060 . . . . Mo1 Mo Uiso 0.50000 0.14508(2) 0.25000 1.000 0.0086 . . . . Mo2 Mo Uiso 0.34353(1) 0.38910(2) 0.10186(4) 1.000 0.0084 . . . . K K Uiso 0.16630(4) 0.37765(5) 0.42280(10) 1.000 0.0157 . . . . O1 O Uiso 0.42610(10) 0.46110(10) 0.3486(3) 1.000 0.0102 . . . . O2 O Uiso 0.42590(10) 0.0626(2) 0.0680(4) 1.000 0.0176 . . . . O3 O Uiso 0.27520(10) 0.4720(2) 0.8935(4) 1.000 0.0164 . . . . O4 O Uiso 0.29380(10) 0.3008(2) 0.2505(4) 1.000 0.0156 . . . . O5 O Uiso 0.45760(10) 0.2290(2) 0.4595(4) 1.000 0.0123 . . . . O6 O Uiso 0.10950(10) 0.18790(10) 0.1013(4) 1.000 0.0121 . . . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Th O5 74.90(6) . . . yes O1 Th O1 128.43(4) . . 2_656 yes O1 Th O5 156.31(6) . . 2_656 yes O1 Th O1 69.64(5) . . 3_666 yes O1 Th O1 69.94(5) . . 4_565 yes O1 Th O6 98.27(6) . . 7_556 yes O1 Th O6 97.32(6) . . 8_555 yes O1 Th O5 156.31(6) 2_656 . . yes O5 Th O5 82.29(8) . . 2_656 yes O1 Th O5 123.23(6) 3_666 . . yes O1 Th O5 130.39(6) 4_565 . . yes O5 Th O6 81.17(6) . . 7_556 yes O5 Th O6 71.59(6) . . 8_555 yes O1 Th O5 74.90(6) 2_656 . 2_656 yes O1 Th O1 69.94(5) 2_656 . 3_666 yes O1 Th O1 69.64(5) 2_656 . 4_565 yes O1 Th O6 97.32(6) 2_656 . 7_556 yes O1 Th O6 98.27(6) 2_656 . 8_555 yes O1 Th O5 130.39(6) 3_666 . 2_656 yes O1 Th O5 123.23(6) 4_565 . 2_656 yes O5 Th O6 71.59(6) 2_656 . 7_556 yes O5 Th O6 81.17(6) 2_656 . 8_555 yes O1 Th O1 74.87(5) 3_666 . 4_565 yes O1 Th O6 145.59(5) 3_666 . 7_556 yes O1 Th O6 70.73(5) 3_666 . 8_555 yes O1 Th O6 70.73(5) 4_565 . 7_556 yes O1 Th O6 145.59(5) 4_565 . 8_555 yes O6 Th O6 143.68(4) 7_556 . 8_555 yes O2 Mo1 O5 107.41(9) . . . yes O2 Mo1 O2 108.99(11) . . 2_655 yes O2 Mo1 O5 110.51(10) . . 2_655 yes O2 Mo1 O5 110.51(10) 2_655 . . yes O5 Mo1 O5 112.00(10) . . 2_655 yes O2 Mo1 O5 107.41(9) 2_655 . 2_655 yes O1 Mo2 O4 110.91(8) . . . yes O1 Mo2 O3 116.91(9) . . 1_554 yes O1 Mo2 O6 105.65(8) . . 7_555 yes O3 Mo2 O4 108.08(10) 1_554 . . yes O4 Mo2 O6 109.60(9) . . 7_555 yes O3 Mo2 O6 105.40(9) 1_554 . 7_555 yes Th O1 Mo2 122.84(6) . . . yes Th O1 Th 110.36(6) . . 3_666 yes Th O1 Mo2 124.23(7) 3_666 . . yes Th O5 Mo1 136.28(10) . . . yes Th O6 Mo2 125.71(7) 7_556 . 7_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Th O1 2.4380(16) . . yes Th O5 2.334(2) . . yes Th O1 2.4380(16) . 2_656 yes Th O5 2.334(2) . 2_656 yes Th O1 2.5254(15) . 3_666 yes Th O1 2.5254(15) . 4_565 yes Th O6 2.4022(19) . 7_556 yes Th O6 2.4022(19) . 8_555 yes Mo1 O2 1.725(2) . . yes Mo1 O5 1.822(2) . . yes Mo1 O2 1.725(2) . 2_655 yes Mo1 O5 1.822(2) . 2_655 yes Mo2 O1 1.8959(16) . . yes Mo2 O4 1.714(2) . . yes Mo2 O3 1.728(2) . 1_554 yes Mo2 O6 1.8006(18) . 7_555 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Th O1 Mo2 27.58(9) . . . . no O5 Th O1 Th -134.88(8) . . . 3_666 no O1 Th O1 Mo2 -157.12(8) 2_656 . . . no O5 Th O1 Mo2 11.5(2) 2_656 . . . no O1 Th O1 Mo2 162.46(11) 3_666 . . . no O1 Th O1 Mo2 -116.80(11) 4_565 . . . no O6 Th O1 Mo2 -50.88(10) 7_556 . . . no O6 Th O1 Mo2 96.21(9) 8_555 . . . no O1 Th O5 Mo1 98.33(17) . . . . no O1 Th O5 Mo1 -72.5(2) 2_656 . . . no O5 Th O5 Mo1 -88.11(17) 2_656 . . . no O1 Th O5 Mo1 45.75(19) 3_666 . . . no O1 Th O5 Mo1 144.24(13) 4_565 . . . no O6 Th O5 Mo1 -160.56(17) 7_556 . . . no O6 Th O5 Mo1 -4.90(15) 8_555 . . . no O2 Mo1 O5 Th -174.00(15) . . . . no O2 Mo1 O5 Th 67.22(18) 2_655 . . . no O5 Mo1 O5 Th -52.49(18) 2_655 . . . no O4 Mo2 O1 Th 32.97(13) . . . . no O4 Mo2 O1 Th -167.01(10) . . . 3_666 no O3 Mo2 O1 Th 157.46(9) 1_554 . . . no O6 Mo2 O1 Th -85.71(10) 7_555 . . . no