#------------------------------------------------------------------------------ #$Date: 2017-09-12 13:55:48 +0300 (Tue, 12 Sep 2017) $ #$Revision: 200783 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/07/2020752.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_2020752 loop_ _publ_author_name 'Huyghe, M.' 'Lee, M. R.' 'Quarton, M.' 'Robert, F.' _publ_section_title ; Structure cristalline de K~4~Th(MoO~4~)~4~ ; _journal_coden_ASTM ACSCEE _journal_issue 9 _journal_name_full ; Acta Crystallographica, Section C: Crystal Structure Communications ; _journal_page_first 1797 _journal_page_last 1799 _journal_paper_doi 10.1107/s0108270191003025 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'K4 Mo4 O16 Th' _chemical_formula_weight 1028.16 _space_group_IT_number 88 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 11.586(3) _cell_length_b 11.586(3) _cell_length_c 13.069(2) _cell_volume 1754.3(7) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 12.385 _exptl_crystal_density_diffrn 3.89 _exptl_crystal_density_meas 3.81 _exptl_crystal_F_000 1840 _refine_ls_goodness_of_fit_ref 1.60 _refine_ls_number_reflns 1553 _refine_ls_R_factor_gt 0.022 _refine_ls_wR_factor_gt 0.024 _cod_data_source_file Acta-Cryst-1991-C47-1797-1799.cif _cod_data_source_block K4Th(MoO4)4 _cod_original_cell_volume 1754.3(9) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 2020752 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 3/4-y,1/4+x,1/4+z 3 1/2-x,-y,1/2+z 4 3/4+y,3/4-x,3/4+z 5 -x,-y,-z 6 1/4+y,3/4-x,3/4-z 7 1/2+x,y,1/2-z 8 1/4-y,1/4+x,1/4-z 9 1/2+x,1/2+y,1/2+z 10 1/4-y,3/4+x,3/4+z 11 -x,1/2-y,z 12 1/4+y,1/4-x,1/4+z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 x,1/2+y,-z 16 3/4-y,3/4+x,3/4-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 0.75000 0.12500 1.000 0.0077 . . . . Mo Mo Uiso 0.59065(3) 0.42804(3) 0.11596(2) 1.000 0.0110 . . . . K K Uiso 0.73901(9) 0.15367(9) 0.10684(8) 1.000 0.0204 . . . . O1 O Uiso 0.5916(3) 0.5725(3) 0.0649(2) 1.000 0.0169 . . . . O2 O Uiso 0.4656(3) 0.4032(3) 0.1845(3) 1.000 0.0219 . . . . O3 O Uiso 0.6061(3) 0.3205(2) 0.0185(2) 1.000 0.0147 . . . . O4 O Uiso 0.7072(3) 0.4057(3) 0.1977(3) 1.000 0.0209 . . . . 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 O3 146.58(10) . . 2_555 yes O1 Th O3 71.53(10) . . 5_665 yes O1 Th O1 95.93(11) . . 8_655 yes O1 Th O1 142.51(9) . . 11_665 yes O1 Th O3 70.76(10) . . 12_565 yes O1 Th O1 95.93(11) . . 14_465 yes O1 Th O3 79.15(9) . . 15_555 yes O3 Th O3 128.14(10) 2_555 . 5_665 yes O1 Th O3 79.15(9) 8_655 . 2_555 yes O1 Th O3 70.76(10) 11_665 . 2_555 yes O3 Th O3 76.40(10) 2_555 . 12_565 yes O1 Th O3 71.53(10) 14_465 . 2_555 yes O3 Th O3 128.14(10) 2_555 . 15_555 yes O1 Th O3 146.58(10) 8_655 . 5_665 yes O1 Th O3 79.15(9) 11_665 . 5_665 yes O3 Th O3 128.14(10) 5_665 . 12_565 yes O1 Th O3 70.76(10) 14_465 . 5_665 yes O3 Th O3 76.40(10) 5_665 . 15_555 yes O1 Th O1 95.93(11) 8_655 . 11_665 yes O1 Th O3 71.53(10) 8_655 . 12_565 yes O1 Th O1 142.51(9) 8_655 . 14_465 yes O1 Th O3 70.76(10) 8_655 . 15_555 yes O1 Th O3 146.58(10) 11_665 . 12_565 yes O1 Th O1 95.93(11) 11_665 . 14_465 yes O1 Th O3 71.53(10) 11_665 . 15_555 yes O1 Th O3 79.15(9) 14_465 . 12_565 yes O3 Th O3 128.14(10) 12_565 . 15_555 yes O1 Th O3 146.58(10) 14_465 . 15_555 yes O1 Mo O2 110.60(16) . . . yes O1 Mo O3 112.47(12) . . . yes O1 Mo O4 111.14(16) . . . yes O2 Mo O3 109.68(16) . . . yes O2 Mo O4 107.91(18) . . . yes O3 Mo O4 104.80(16) . . . yes Th O1 Mo 131.30(15) . . . yes Th O3 Mo 138.21(17) 4_454 . . 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 2.444(3) . . yes Th O3 2.387(3) . 2_555 yes Th O3 2.387(3) . 5_665 yes Th O1 2.444(3) . 8_655 yes Th O1 2.444(3) . 11_665 yes Th O3 2.387(3) . 12_565 yes Th O1 2.444(3) . 14_465 yes Th O3 2.387(3) . 15_555 yes Mo O1 1.802(3) . . yes Mo O2 1.728(4) . . yes Mo O3 1.791(3) . . yes Mo O4 1.741(4) . . 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 O3 Th O1 Mo 28.0(3) 2_555 . . . no O3 Th O1 Mo -104.6(2) 5_665 . . . no O1 Th O1 Mo 107.2(2) 8_655 . . . no O1 Th O1 Mo -144.96(18) 11_665 . . . no O3 Th O1 Mo 39.17(19) 12_565 . . . no O1 Th O1 Mo -37.1(2) 14_465 . . . no O3 Th O1 Mo 176.3(2) 15_555 . . . no O2 Mo O1 Th 27.7(3) . . . . no O3 Mo O1 Th 150.67(19) . . . . no O4 Mo O1 Th -92.2(2) . . . . no O1 Mo O3 Th -65.5(3) . . . 4_454 no O2 Mo O3 Th 58.0(2) . . . 4_454 no O4 Mo O3 Th 173.6(2) . . . 4_454 no