#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009101.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_2009101 loop_ _publ_author_name 'Friese, K.' 'Madariaga, G.' 'Breczewski, T.' _publ_section_title ; Tl~2~MoO~4~ at 350K ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1753 _journal_page_last 1755 _journal_paper_doi 10.1107/S0108270199008616 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac 'Tl2 Mo O4' _chemical_formula_structural Tl2(MoO4) _chemical_formula_sum 'Mo O4 Tl2' _chemical_formula_weight 568.68 _chemical_name_common 'Thallium Molybdate' _chemical_name_systematic ; Dithallium molybdate ; _space_group_IT_number 164 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 2 _cell_length_a 6.2660(10) _cell_length_b 6.2660(10) _cell_length_c 8.103(2) _cell_measurement_reflns_used 2313 _cell_measurement_temperature 350.0(10) _cell_measurement_theta_max 26 _cell_measurement_theta_min 2 _cell_volume 275.52(9) _computing_cell_refinement EXPOSE _computing_data_collection 'EXPOSE (Stoe, 1997)' _computing_data_reduction 'X-RED (Stoe, 1998)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1996)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _diffrn_ambient_temperature 350.0(10) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method 'Imaging plate' _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 0.115 _diffrn_reflns_av_sigmaI/netI 0.052 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2008 _diffrn_reflns_theta_full 25.99 _diffrn_reflns_theta_max 26 _diffrn_reflns_theta_min 2.51 _diffrn_standards_decay_% 1 _diffrn_standards_number 50 _exptl_absorpt_coefficient_mu 60.489 _exptl_absorpt_correction_T_max 0.041 _exptl_absorpt_correction_T_min 0.005 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'X-RED (Stoe, 1998)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 6.855 _exptl_crystal_density_meas ? _exptl_crystal_description irregular _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.306 _refine_diff_density_min -1.078 _refine_ls_extinction_coef 0.0031(10) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 21 _refine_ls_number_reflns 237 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.046 _refine_ls_R_factor_gt 0.039 _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^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.092 _reflns_number_gt 200 _reflns_number_total 237 _reflns_threshold_expression I>4\s(I) _cod_data_source_file br1242.cif _cod_data_source_block tmo350 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2009101 _cod_database_fobs_code 2009101 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 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 Tl1 0 0 0 .0444(5) Uani d S 1 . . Tl Tl2 0 0 0.5 .0620(6) Uani d S 1 . . Tl Tl3 0.666666666666667 0.333333333333333 0.17374(10) .0568(5) Uani d S 1 . . Tl Mo 0.666666666666667 0.333333333333333 0.6878(2) .0346(6) Uani d S 1 . . Mo O1 0.666666666666667 0.333333333333333 0.478(2) .094(7) Uani d S 1 . . O O2 0.1852(9) -0.1852(9) 0.2350(15) .100(4) Uani d S 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 Tl1 .0453(6) .0453(6) .0425(8) .0226(3) 0 0 Tl2 .0731(8) .0731(8) .0399(8) .0366(4) 0 0 Tl3 .0659(7) .0659(7) .0385(7) .0329(3) 0 0 Mo .0361(9) .0361(9) .0316(9) .0181(4) 0 0 O1 .124(11) .124(11) .034(9) .062(5) 0 0 O2 .137(10) .137(10) .080(8) .108(10) -.014(3) .014(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 O2 Tl1 O2 . 7 180.0(4) yes O2 Tl1 O2 . 2 77.9(4) yes O2 Tl1 O2 . 8 102.1(4) yes O2 Tl1 O2 . 3 77.9(4) no O2 Tl1 O2 . 9 102.1(4) no O2 Tl1 O2 12 4 102.1(4) no O2 Tl2 O2 . 7_556 180.0(4) n O2 Tl2 O2 . 2 72.6(4) yes O2 Tl2 O2 . 8_556 107.4(4) yes O2 Tl2 O1 . . 67.9(4) yes O2 Tl2 O1 . 1_455 130.3(4) yes O2 Tl2 O1 . 7_666 112.1(4) yes O2 Tl2 O1 . 7_656 49.7(4) yes O1 Mo O2 . 7_656 111.3(4) yes O1 Mo O2 . 8_666 111.3(4) no O1 Mo O2 . 9_556 111.3(4) no O2 Mo O2 7_656 9_556 107.6(4) 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 Tl1 O2 . 2.769(10) yes Tl1 O2 7 2.769(10) n Tl1 O2 2 2.769(10) n Tl1 O2 8 2.769(10) n Tl1 O2 3 2.769(10) n Tl1 O2 9 2.769(10) n Tl2 O2 . 2.941(10) yes Tl2 O2 7_556 2.941(10) n Tl2 O2 2 2.941(10) n Tl2 O2 8_556 2.941(10) n Tl2 O2 3 2.941(10) n Tl2 O2 9_556 2.941(10) n Tl2 O1 . 3.622(10) yes Tl2 O1 1_455 3.622(10) n Tl2 O1 1_445 3.622(10) n Tl2 O1 7_666 3.622(10) n Tl2 O1 7_656 3.622(10) n Tl2 O1 7_556 3.622(10) n Tl3 O1 . 2.467(16) yes Tl3 O2 . 3.178(16) yes Tl3 O2 1_665 3.178(16) n Tl3 O2 2_655 3.178(16) n Tl3 O2 2 3.178(16) n Tl3 O2 3_665 3.178(16) n Tl3 O2 3_655 3.178(16) n Tl3 O2 7_655 3.682(16) yes Tl3 O2 8_665 3.682(16) n Tl3 O2 9 3.682(16) n Mo O1 . 1.699(16) yes Mo O2 7_656 1.725(16) yes Mo O2 8_666 1.725(16) n Mo O2 9_556 1.725(16) n O1 O2 7_656 2.83(2) yes O1 O2 8_666 2.83(2) no O1 O2 9_556 2.83(2) no O2 O2 3_655 2.78(2) yes O2 O2 2_545 2.78(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139056883