# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_Cambridge 1475 _publ_contact_author_name 'Arakcheeva, Alla' _publ_contact_author_email Alla.Arakcheeva@epfl.ch _publ_section_title ; The luminescence of NaxEu3+2/3-x/3MoO4 scheelites depends on the number of Eu-clusters occurring in their incommensurately modulated structure ; loop_ _publ_author_name A.Arakcheeva D.Logvinovich G.Chapuis V.Morozov S.Eliseeva ; J.Bunzli ; P.Pattison #======================================================================= data_(V) _database_code_depnum_ccdc_archive 'CCDC 735548' #TrackingRef '- NaEu(MoO4)2_420696.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_common 'Sodium Europium(iii) double molibdate' _chemical_formula_moiety 'Eu Mo2 Na O8' _chemical_formula_structural 'Eu1 Mo2 Na1 O8' _chemical_formula_analytical 'Eu1 Mo2 Na1 O8' _chemical_formula_sum 'Eu Mo2 Na O8' _chemical_formula_weight 494.84 _chemical_compound_source synthetic #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'I 1 1 2/b' _symmetry_space_group_name_Hall '-I 2b' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y+1/2,z 3 -x,-y,-z 4 x,y+1/2,-z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y,z+1/2 7 -x+1/2,-y+1/2,-z+1/2 8 x+1/2,y,-z+1/2 _cell_length_a 5.2421(1) _cell_length_b 5.2385(1) _cell_length_c 11.4543(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 89.949(3) _cell_volume 314.54(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 5.225 _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_F_000 444 _pd_char_colour white _exptl_absorpt_coefficient_mu 6.47 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source synchrotron _diffrn_source_target ? _diffrn_source_type synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6942 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type MAR345 _diffrn_detector_type IP _pd_meas_number_of_points 1483 _pd_meas_2theta_range_min 5.010 _pd_meas_2theta_range_max 34.650 _pd_meas_2theta_range_inc 0.02 #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '16 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0232 _pd_proc_ls_prof_wR_factor 0.0343 _pd_proc_ls_prof_wR_expected 0.0368 _refine_ls_R_factor_gt 0.0236 _refine_ls_wR_factor_gt 0.0314 _refine_ls_R_factor_all 0.0265 _refine_ls_wR_factor_ref 0.0328 _refine_ls_number_parameters 33 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment none _refine_ls_shift/su_max 0.0049 _refine_ls_shift/su_mean 0.0012 _refine_ls_extinction_method none _refine_ls_extinction_coef none _pd_proc_2theta_range_min 5.01 _pd_proc_2theta_range_max 34.65 _pd_proc_2theta_range_inc 0.02 _pd_proc_wavelength 0.6942 _pd_proc_info_excluded_regions none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na 0.035 0.024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Eu -0.115 3.564 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mo -1.819 0.672 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu Eu 0.5 0.25 0.8758(4) Uiso 0.0077(5) 4 0.5 d . . . Na Na 0.5 0.25 0.8758(4) Uiso 0.0077(5) 4 0.5 d . . . Mo Mo 0.5 0.25 0.3738(4) Uiso 0.0097(5) 4 1 d . . . O1 O 0.3731(10) 0.0159(16) 0.2810(7) Uiso 0.0017(8) 8 1 d . . . O2 O 0.7493(19) 0.4340(12) 0.0478(6) Uiso 0.0017(8) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Eu O1 . 5_555 2.636(7) yes Eu O1 . 6_555 2.636(7) yes Eu O1 . 3_656 2.368(9) yes Eu O1 . 4_556 2.368(9) yes Eu O2 . 1_556 2.553(8) yes Eu O2 . 2_656 2.553(8) yes Eu O2 . 3_666 2.283(8) yes Eu O2 . 4_546 2.283(8) yes Na O1 . 5_555 2.636(7) yes Na O1 . 6_555 2.636(7) yes Na O1 . 3_656 2.368(9) yes Na O1 . 4_556 2.368(9) yes Na O2 . 1_556 2.553(8) yes Na O2 . 2_656 2.553(8) yes Na O2 . 3_666 2.283(8) yes Na O2 . 4_546 2.283(8) yes Mo O1 . . 1.755(8) yes Mo O1 . 2_655 1.755(8) yes Mo O1 . 7_555 2.911(7) yes Mo O1 . 8_555 2.911(7) yes Mo O2 . 5_445 2.905(8) yes Mo O2 . 6_665 2.905(8) yes Mo O2 . 7_655 1.860(8) yes Mo O2 . 8_455 1.860(8) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # Attachment '- Na0134Eu0.622MoO4420701.cif' #======================================================================= data_(I) _database_code_depnum_ccdc_archive 'CCDC 825869' #TrackingRef '- Na0134Eu0.622MoO4420701.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_common 'Sodium Europium(III) double molibdate' _chemical_formula_moiety 'Eu1.2445 Mo2 Na0.267 O8' _chemical_formula_structural 'Eu1.2445 Mo2 Na0.267 O8' _chemical_formula_analytical 'Eu1.2445 Mo2 Na0.267 O8' _chemical_formula_sum 'Eu1.2445 Mo2 Na0.267 O8' _chemical_formula_weight 515.1 _chemical_compound_source synthetic #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name I2/b(\a\b0)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,x2+1/2,-x3,x4 5 x1+1/2,x2+1/2,x3+1/2,x4 6 -x1+1/2,-x2,x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4 8 x1+1/2,x2,-x3+1/2,x4 _cell_length_a 5.2318(3) _cell_length_b 5.2310(3) _cell_length_c 11.5331(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.232(2) _cell_volume 315.63(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.59872 -1.21337 0.00000 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.4184 _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_F_000 463 _pd_char_colour white _exptl_absorpt_coefficient_mu 6.5 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source synchrotron _diffrn_source_type synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6942 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type MAR345 _diffrn_detector_type IP _pd_meas_number_of_points 1640 _pd_meas_2theta_range_min 2.010 _pd_meas_2theta_range_max 34.790 _pd_meas_2theta_range_inc 0.02 #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; 6% of the second phase has been accounted during the refinement. The second phase, Na0.015Eu0.662MoO4, has the following characteristics: a=5.228(3), b=5.230(3), c = 11.486(4), gamma=90.98(4), V=313.98(2), d=5.52(1); q=0.6613(8)a*-1.3265(11)b*. Atomic parameters: Eu1 Eu 0.5 0.25 0.867(14) Uiso 0.0076(7) 4 0.6436(5), Na1 Na 0.5 0.25 0.867(14) Uiso 0.0076(7) 8 0.0075(1), Eu2 Eu 0.5 0.25 0.867(14) Uiso 0.0076(7) 8 0.009(1), Mo Mo 0.5 0.25 0.379(4) Uiso 0.0146(8), O1 O 0.384(16) -0.008(13) 0.284(6) Uiso 0.0069(19), O2 O 0.78(2) 0.42(2) 0.033(7) Uiso 0.0069(19) ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '16 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0283 _pd_proc_ls_prof_wR_factor 0.0414 _pd_proc_ls_prof_wR_expected 0.0248 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_gt 0.0262 _refine_ls_R_factor_all 0.0246 _refine_ls_wR_factor_ref 0.0263 _refine_ls_number_parameters 64 _refine_ls_number_restraints 4 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment none _refine_ls_shift/su_max 0.0062 _refine_ls_shift/su_mean 0.0002 _refine_ls_extinction_method none _refine_ls_extinction_coef none _pd_proc_2theta_range_min 2.01 _pd_proc_2theta_range_max 34.79 _pd_proc_2theta_range_inc 0.02 _pd_proc_wavelength 0.6942 _pd_proc_info_excluded_regions none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list Na 0.035 0.024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 11.000 10.568 9.760 9.027 8.335 7.618 6.881 6.156 5.471 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 4.848 4.293 3.811 3.398 3.048 2.754 2.509 2.305 2.137 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.997 1.881 1.784 1.703 1.634 1.575 1.524 1.479 1.438 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.401 1.367 1.334 1.304 1.275 1.247 1.219 1.191 1.164 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 1.137 1.110 1.084 1.058 1.032 1.006 0.981 0.956 0.931 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.907 0.883 0.859 0.836 0.813 0.791 0.769 0.747 0.726 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.705 0.685 0.665 0.646 0.627 0.609 0.591 0.574 0.557 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.540 0.524 0.509 0.494 0.479 0.465 0.451 0.438 0.425 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.413 0.401 0.389 0.377 0.366 0.355 0.345 0.335 0.325 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.315 0.306 0.297 0.289 0.280 0.272 0.264 0.257 0.249 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.242 0.235 0.229 0.222 0.216 0.210 0.204 0.199 0.193 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.188 0.183 0.178 0.173 0.169 0.164 0.160 0.156 0.152 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.148 0.144 0.140 0.137 0.133 0.130 0.126 0.123 0.120 ; Eu -0.115 3.564 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 63.000 61.552 58.521 55.228 51.847 48.444 45.176 42.160 39.433 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 36.980 34.761 32.737 30.877 29.161 27.576 26.117 24.781 23.562 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 22.459 21.462 20.565 19.760 19.035 18.382 17.789 17.248 16.747 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 16.281 15.841 15.423 15.020 14.629 14.245 13.867 13.494 13.127 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 12.763 12.401 12.044 11.691 11.345 10.990 10.648 10.319 10.002 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 9.697 9.404 9.123 8.853 8.595 8.348 8.106 7.876 7.659 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 7.453 7.258 7.074 6.900 6.735 6.581 6.435 6.303 6.178 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 6.058 5.945 5.838 5.736 5.639 5.547 5.460 5.378 5.308 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 5.240 5.174 5.109 5.046 4.984 4.923 4.864 4.806 4.750 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 4.695 4.641 4.588 4.536 4.485 4.435 4.386 4.338 4.291 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 4.245 4.199 4.154 4.109 4.066 4.022 3.980 3.937 3.895 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 3.853 3.812 3.771 3.730 3.689 3.648 3.607 3.567 3.526 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 3.485 3.443 3.402 3.360 3.318 3.276 3.233 3.190 3.146 ; Mo -1.819 0.672 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 42.000 41.003 38.656 35.907 33.195 30.665 28.382 26.368 24.620 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 23.109 21.796 20.638 19.595 18.635 17.732 16.870 16.036 15.230 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 14.448 13.693 12.968 12.276 11.621 11.005 10.430 9.896 9.404 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 8.953 8.542 8.169 7.831 7.526 7.251 7.003 6.780 6.579 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 6.397 6.232 6.080 5.943 5.813 5.706 5.600 5.497 5.396 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 5.297 5.199 5.104 5.010 4.918 4.827 4.742 4.657 4.572 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 4.488 4.403 4.319 4.236 4.153 4.070 3.988 3.905 3.824 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 3.743 3.664 3.586 3.510 3.435 3.361 3.288 3.217 3.145 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 3.076 3.008 2.941 2.877 2.814 2.754 2.694 2.637 2.581 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 2.527 2.474 2.423 2.373 2.325 2.279 2.234 2.190 2.148 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 2.107 2.067 2.029 1.992 1.956 1.921 1.888 1.856 1.825 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 1.795 1.766 1.738 1.711 1.686 1.661 1.637 1.614 1.592 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 1.571 1.550 1.531 1.512 1.494 1.477 1.460 1.444 1.429 ; O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.245 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.629 2.338 2.115 1.946 1.816 1.714 1.634 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.259 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.107 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.792 0.761 0.731 0.702 0.674 0.647 0.620 0.595 0.570 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.547 0.524 0.503 0.482 0.462 0.443 0.425 0.407 0.391 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.375 0.359 0.345 0.331 0.317 0.304 0.292 0.281 0.270 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.259 0.249 0.239 0.230 0.221 0.212 0.204 0.196 0.189 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.182 0.175 0.168 0.162 0.156 0.150 0.145 0.139 0.134 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.129 0.124 0.120 0.115 0.111 0.107 0.103 0.100 0.096 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.093 0.090 0.087 0.084 0.081 0.078 0.076 0.074 0.071 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.069 0.067 0.065 0.063 0.061 0.060 0.058 0.056 0.055 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.053 0.052 0.050 0.049 0.048 0.046 0.045 0.044 0.042 ; _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.5 0.25 0.8741(7) Uiso 0.0076(7) 4 0.3834(5) d . . . Na1 Na 0.5 0.25 0.8741(7) Uiso 0.0076(7) 8 0.0668(4) d . . . Eu2 Eu 0.5 0.25 0.8741(7) Uiso 0.0076(7) 8 0.1193(2) d . . . Mo Mo 0.5 0.25 0.3749(6) Uiso 0.0146(8) 4 1 d . . . O1 O 0.3210(16) 0.0015(15) 0.2999(7) Uiso 0.0069(19) 8 1 d . . . O2 O 0.7658(15) 0.3850(17) 0.0296(9) Uiso 0.0069(19) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 ? ? ? ? ? ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.59872 -1.21337 0.00000 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin ? ? ? ? loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Eu1 0.5 0.3834 Na1 0.2749 0.0668 Eu2 0.1818 0.1193 loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Eu1 x 1 0 -0.0112(6) Eu1 y 1 0 -0.0067(6) Eu1 z 1 -0.0031(9) 0 Na1 x 1 0 -0.0112(6) Na1 y 1 0 -0.0067(6) Na1 z 1 -0.0031(9) 0 Eu2 x 1 0 -0.0112(6) Eu2 y 1 0 -0.0067(6) Eu2 z 1 -0.0031(9) 0 Mo x 1 0 0.0114(8) Mo y 1 0 0.0116(9) Mo z 1 -0.0048(6) 0 O1 x 1 -0.004(3) -0.014(3) O1 y 1 -0.014(3) 0.001(4) O1 z 1 -0.0013(12) 0.0099(15) O2 x 1 -0.018(3) 0.004(4) O2 y 1 0.033(3) 0.009(4) O2 z 1 0.0123(14) -0.0077(13) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w ? ? ? ? ? ? loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Eu1 O1 . 5_555 2.289(19) 2.255(19) 2.329(18) yes Eu1 O1 . 6_555 2.289(19) 2.255(19) 2.329(18) yes Eu1 O1 . 3_656 2.62(2) 2.483(19) 2.72(2) yes Eu1 O1 . 4_556 2.62(2) 2.484(19) 2.72(2) yes Eu1 O2 . 1_556 2.28(2) 2.25(2) 2.33(2) yes Eu1 O2 . 2_656 2.28(2) 2.25(2) 2.34(2) yes Eu1 O2 . 3_666 2.461(19) 2.370(18) 2.67(2) yes Eu1 O2 . 4_546 2.462(19) 2.370(18) 2.67(2) yes Na1 O1 . 5_555 2.254(19) 2.254(19) 2.254(19) yes Na1 O1 . 6_555 2.334(18) 2.331(18) 2.337(19) yes Na1 O1 . 3_656 2.71(2) 2.71(2) 2.72(2) yes Na1 O1 . 4_556 2.463(19) 2.45(2) 2.478(19) yes Na1 O2 . 1_556 2.37(2) 2.34(2) 2.39(2) yes Na1 O2 . 2_656 2.35(2) 2.33(2) 2.38(2) yes Na1 O2 . 3_666 2.73(2) 2.69(2) 2.77(2) yes Na1 O2 . 4_546 2.442(19) 2.412(19) 2.48(2) yes Eu2 O1 . 5_555 2.262(18) 2.255(19) 2.272(18) yes Eu2 O1 . 6_555 2.336(19) 2.332(19) 2.338(19) yes Eu2 O1 . 3_656 2.668(19) 2.629(19) 2.701(19) yes Eu2 O1 . 4_556 2.44(2) 2.44(2) 2.45(2) yes Eu2 O2 . 1_556 2.44(2) 2.40(2) 2.48(2) yes Eu2 O2 . 2_656 2.43(2) 2.38(2) 2.47(2) yes Eu2 O2 . 3_666 2.828(19) 2.78(2) 2.860(18) yes Eu2 O2 . 4_546 2.57(2) 2.49(2) 2.65(2) yes Mo O1 . . 1.823(19) 1.801(19) 1.85(2) yes Mo O1 . 2_655 1.823(19) 1.801(19) 1.85(2) yes Mo O2 . 5_445 2.89(2) 2.78(2) 2.99(2) yes Mo O2 . 6_665 2.89(2) 2.78(2) 2.99(2) yes Mo O2 . 7_655 1.80(2) 1.752(19) 1.863(18) yes Mo O2 . 8_455 1.80(2) 1.75(2) 1.863(18) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Eu1 O1 5_555 . 6_555 138.3(8) 137.3(7) 138.8(9) yes O1 Eu1 O1 5_555 . 3_656 74.7(7) 74.3(7) 75.2(6) yes O1 Eu1 O1 5_555 . 4_556 72.6(6) 71.5(6) 73.0(6) yes O1 Eu1 O2 5_555 . 1_556 69.4(7) 65.6(7) 75.2(7) yes O1 Eu1 O2 5_555 . 2_656 150.4(8) 146.3(8) 155.7(7) yes O1 Eu1 O2 5_555 . 3_666 96.6(7) 96.0(7) 97.9(7) yes O1 Eu1 O2 5_555 . 4_546 100.6(7) 98.5(7) 102.9(6) yes O1 Eu1 O1 6_555 . 3_656 72.6(6) 71.5(6) 73.0(6) yes O1 Eu1 O1 6_555 . 4_556 74.7(7) 74.3(7) 75.2(6) yes O1 Eu1 O2 6_555 . 1_556 150.3(8) 146.3(8) 155.6(7) yes O1 Eu1 O2 6_555 . 2_656 69.3(7) 65.6(7) 75.1(7) yes O1 Eu1 O2 6_555 . 3_666 100.6(7) 98.4(7) 102.9(6) yes O1 Eu1 O2 6_555 . 4_546 96.6(7) 96.0(7) 97.8(7) yes O1 Eu1 O1 3_656 . 4_556 75.7(6) 75.1(7) 76.7(6) yes O1 Eu1 O2 3_656 . 1_556 116.9(6) 114.9(6) 121.9(7) yes O1 Eu1 O2 3_656 . 2_656 133.7(7) 127.8(7) 136.8(7) yes O1 Eu1 O2 3_656 . 3_666 152.6(7) 151.0(7) 155.1(6) yes O1 Eu1 O2 3_656 . 4_546 77.0(6) 74.6(6) 78.6(6) yes O1 Eu1 O2 4_556 . 1_556 133.8(7) 127.9(7) 136.8(7) yes O1 Eu1 O2 4_556 . 2_656 116.9(6) 114.9(6) 121.8(7) yes O1 Eu1 O2 4_556 . 3_666 77.0(6) 74.5(6) 78.6(6) yes O1 Eu1 O2 4_556 . 4_546 152.6(7) 151.0(7) 155.2(6) yes O2 Eu1 O2 1_556 . 2_656 87.0(8) 84.3(7) 88.6(8) yes O2 Eu1 O2 1_556 . 3_666 82.4(7) 77.8(7) 84.2(7) yes O2 Eu1 O2 1_556 . 4_546 61.5(7) 59.8(7) 65.7(7) yes O2 Eu1 O2 2_656 . 3_666 61.6(7) 59.8(7) 65.8(7) yes O2 Eu1 O2 2_656 . 4_546 82.3(7) 77.7(7) 84.2(7) yes O2 Eu1 O2 3_666 . 4_546 130.3(8) 130.1(7) 130.3(8) yes O1 Na1 O1 5_555 . 6_555 136.7(7) 136.2(7) 137.2(8) yes O1 Na1 O1 5_555 . 3_656 74.3(7) 74.2(6) 74.3(7) yes O1 Na1 O1 5_555 . 4_556 71.1(6) 70.9(6) 71.4(6) yes O1 Na1 O2 5_555 . 1_556 66.1(7) 65.7(7) 66.6(7) yes O1 Na1 O2 5_555 . 2_656 146.2(7) 146.2(7) 146.3(7) yes O1 Na1 O2 5_555 . 3_666 96.3(7) 96.1(7) 96.5(6) yes O1 Na1 O2 5_555 . 4_546 98.4(7) 98.3(7) 98.4(7) yes O1 Na1 O1 6_555 . 3_656 72.3(6) 72.1(6) 72.5(6) yes O1 Na1 O1 6_555 . 4_556 75.3(7) 75.3(6) 75.4(7) yes O1 Na1 O2 6_555 . 1_556 156.2(7) 155.8(7) 156.5(7) yes O1 Na1 O2 6_555 . 2_656 76.1(7) 75.4(7) 76.7(7) yes O1 Na1 O2 6_555 . 3_666 103.0(6) 102.9(6) 103.0(6) yes O1 Na1 O2 6_555 . 4_546 98.1(7) 97.9(7) 98.3(7) yes O1 Na1 O1 3_656 . 4_556 77.3(6) 76.8(6) 77.8(6) yes O1 Na1 O2 3_656 . 1_556 118.0(6) 117.0(6) 119.1(6) yes O1 Na1 O2 3_656 . 2_656 135.6(7) 134.8(7) 136.2(7) yes O1 Na1 O2 3_656 . 3_666 155.6(6) 155.3(6) 155.9(6) yes O1 Na1 O2 3_656 . 4_546 74.2(6) 74.0(6) 74.5(6) yes O1 Na1 O2 4_556 . 1_556 126.6(7) 125.7(7) 127.5(7) yes O1 Na1 O2 4_556 . 2_656 123.4(7) 122.2(7) 124.5(7) yes O1 Na1 O2 4_556 . 3_666 78.4(6) 78.2(6) 78.5(6) yes O1 Na1 O2 4_556 . 4_546 151.4(7) 151.1(7) 151.7(7) yes O2 Na1 O2 1_556 . 2_656 82.9(7) 81.8(7) 84.0(7) yes O2 Na1 O2 1_556 . 3_666 76.1(7) 74.9(7) 77.4(7) yes O2 Na1 O2 1_556 . 4_546 67.1(7) 66.1(7) 68.0(7) yes O2 Na1 O2 2_656 . 3_666 62.1(7) 61.3(7) 62.9(7) yes O2 Na1 O2 2_656 . 4_546 80.3(7) 79.1(7) 81.5(7) yes O2 Na1 O2 3_666 . 4_546 130.0(7) 129.9(7) 130.1(7) yes O1 Eu2 O1 5_555 . 6_555 135.3(7) 134.5(8) 136.1(7) yes O1 Eu2 O1 5_555 . 3_656 74.2(6) 74.2(6) 74.3(6) yes O1 Eu2 O1 5_555 . 4_556 70.4(6) 70.2(6) 70.8(6) yes O1 Eu2 O2 5_555 . 1_556 68.4(6) 66.8(7) 70.3(6) yes O1 Eu2 O2 5_555 . 2_656 147.1(7) 146.4(7) 148.0(7) yes O1 Eu2 O2 5_555 . 3_666 97.1(6) 96.6(6) 97.6(6) yes O1 Eu2 O2 5_555 . 4_546 98.7(7) 98.4(7) 99.1(6) yes O1 Eu2 O1 6_555 . 3_656 71.6(6) 71.1(6) 72.0(6) yes O1 Eu2 O1 6_555 . 4_556 75.4(7) 75.3(7) 75.4(7) yes O1 Eu2 O2 6_555 . 1_556 156.0(7) 155.1(7) 156.5(7) yes O1 Eu2 O2 6_555 . 2_656 77.3(7) 76.9(7) 77.4(7) yes O1 Eu2 O2 6_555 . 3_666 102.8(6) 102.4(6) 103.0(6) yes O1 Eu2 O2 6_555 . 4_546 98.7(7) 98.4(7) 98.9(7) yes O1 Eu2 O1 3_656 . 4_556 78.9(6) 78.0(6) 79.8(6) yes O1 Eu2 O2 3_656 . 1_556 121.7(6) 119.4(6) 123.8(6) yes O1 Eu2 O2 3_656 . 2_656 132.5(6) 130.4(6) 134.5(7) yes O1 Eu2 O2 3_656 . 3_666 156.3(6) 156.0(6) 156.5(6) yes O1 Eu2 O2 3_656 . 4_546 74.0(6) 73.9(6) 74.1(6) yes O1 Eu2 O2 4_556 . 1_556 124.6(7) 124.2(7) 125.5(7) yes O1 Eu2 O2 4_556 . 2_656 126.4(7) 124.9(7) 127.6(6) yes O1 Eu2 O2 4_556 . 3_666 77.4(6) 76.7(6) 78.1(6) yes O1 Eu2 O2 4_556 . 4_546 152.7(7) 151.8(7) 153.6(7) yes O2 Eu2 O2 1_556 . 2_656 79.7(7) 78.2(7) 81.4(7) yes O2 Eu2 O2 1_556 . 3_666 72.7(6) 71.3(6) 74.5(7) yes O2 Eu2 O2 1_556 . 4_546 69.5(7) 68.3(7) 70.3(6) yes O2 Eu2 O2 2_656 . 3_666 65.0(6) 63.2(7) 66.7(6) yes O2 Eu2 O2 2_656 . 4_546 76.4(7) 74.1(6) 78.7(7) yes O2 Eu2 O2 3_666 . 4_546 129.6(6) 129.4(7) 129.8(7) yes O1 Mo O1 . . 2_655 123.4(9) 112.9(10) 133.9(10) yes O1 Mo O1 . . 7_555 72.4(7) 70.3(7) 74.4(7) yes O1 Mo O1 . . 8_555 69.7(7) 63.1(7) 76.1(7) yes O1 Mo O2 . . 5_445 66.7(7) 58.6(7) 75.2(7) yes O1 Mo O2 . . 6_665 169.4(8) 162.4(8) 176.8(7) yes O1 Mo O2 . . 7_655 110.9(9) 107.0(9) 113.9(9) yes O1 Mo O2 . . 8_455 102.7(9) 94.4(9) 111.5(9) yes O1 Mo O1 2_655 . 7_555 69.7(7) 63.1(7) 76.1(7) yes O1 Mo O1 2_655 . 8_555 72.4(7) 70.3(7) 74.4(7) yes O1 Mo O2 2_655 . 5_445 169.4(8) 162.5(8) 176.8(7) yes O1 Mo O2 2_655 . 6_665 66.7(7) 58.6(7) 75.2(7) yes O1 Mo O2 2_655 . 7_655 102.7(9) 94.4(9) 111.5(9) yes O1 Mo O2 2_655 . 8_455 110.9(9) 107.0(9) 113.9(9) yes O2 Mo O2 5_445 . 6_665 103.4(6) 101.7(6) 105.5(6) yes O2 Mo O2 5_445 . 7_655 69.8(8) 65.3(8) 74.6(7) yes O2 Mo O2 5_445 . 8_455 65.7(8) 57.0(8) 74.2(7) yes O2 Mo O2 6_665 . 7_655 65.7(8) 57.0(8) 74.2(7) yes O2 Mo O2 6_665 . 8_455 69.8(8) 65.3(8) 74.6(7) yes O2 Mo O2 7_655 . 8_455 104.0(9) 100.9(10) 107.6(10) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? #======================================================================= # Attachment '- Na0138Eu0621MoO4_420700.cif' #======================================================================= data_(II) _database_code_depnum_ccdc_archive 'CCDC 825870' #TrackingRef '- Na0138Eu0621MoO4_420700.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_common 'Sodium Europium(III) double molibdate' _chemical_formula_moiety 'Eu1.241 Mo2 Na0.2765 O8' _chemical_formula_structural 'Eu1.241 Mo2 Na0.2765 O8' _chemical_formula_analytical 'Eu1.241 Mo2 Na0.2765 O8' _chemical_formula_sum 'Eu1.241 Mo2 Na0.2765 O8' _chemical_formula_weight 514.8 _chemical_compound_source synthetic #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name I2/b(\a\b0)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,x2+1/2,-x3,x4 5 x1+1/2,x2+1/2,x3+1/2,x4 6 -x1+1/2,-x2,x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4 8 x1+1/2,x2,-x3+1/2,x4 _cell_length_a 5.2388(1) _cell_length_b 5.2442(1) _cell_length_c 11.5592(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.1776(5) _cell_volume 317.57(1) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.58599 -1.20334 0.00000 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.382 _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_F_000 458 _pd_char_colour white _exptl_absorpt_coefficient_mu 6.5 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source synchrotron _diffrn_source_target ? _diffrn_source_type synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7117 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type MAR345 _diffrn_detector_type IP _pd_meas_number_of_points 5905 _pd_meas_2theta_range_min 3.603 _pd_meas_2theta_range_max 40.503 _pd_meas_2theta_range_inc 0.006 #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '19 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0234 _pd_proc_ls_prof_wR_factor 0.0308 _pd_proc_ls_prof_wR_expected 0.0231 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.0208 _refine_ls_wR_factor_gt 0.0313 _refine_ls_R_factor_all 0.0211 _refine_ls_wR_factor_ref 0.0314 _refine_ls_number_parameters 64 _refine_ls_number_restraints 4 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment none _refine_ls_shift/su_max 0.0050 _refine_ls_shift/su_mean 0.0003 _refine_ls_extinction_method none _refine_ls_extinction_coef none _pd_proc_2theta_range_min 3.603 _pd_proc_2theta_range_max 40.503 _pd_proc_2theta_range_inc 0.006 _pd_proc_wavelength 0.7117 _pd_proc_info_excluded_regions none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list Na 0.037 0.026 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 11.000 10.568 9.760 9.027 8.335 7.618 6.881 6.156 5.471 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 4.848 4.293 3.811 3.398 3.048 2.754 2.509 2.305 2.137 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.997 1.881 1.784 1.703 1.634 1.575 1.524 1.479 1.438 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.401 1.367 1.334 1.304 1.275 1.247 1.219 1.191 1.164 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 1.137 1.110 1.084 1.058 1.032 1.006 0.981 0.956 0.931 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.907 0.883 0.859 0.836 0.813 0.791 0.769 0.747 0.726 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.705 0.685 0.665 0.646 0.627 0.609 0.591 0.574 0.557 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.540 0.524 0.509 0.494 0.479 0.465 0.451 0.438 0.425 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.413 0.401 0.389 0.377 0.366 0.355 0.345 0.335 0.325 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.315 0.306 0.297 0.289 0.280 0.272 0.264 0.257 0.249 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.242 0.235 0.229 0.222 0.216 0.210 0.204 0.199 0.193 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.188 0.183 0.178 0.173 0.169 0.164 0.160 0.156 0.152 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.148 0.144 0.140 0.137 0.133 0.130 0.126 0.123 0.120 ; Eu -0.098 3.719 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 63.000 61.552 58.521 55.228 51.847 48.444 45.176 42.160 39.433 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 36.980 34.761 32.737 30.877 29.161 27.576 26.117 24.781 23.562 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 22.459 21.462 20.565 19.760 19.035 18.382 17.789 17.248 16.747 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 16.281 15.841 15.423 15.020 14.629 14.245 13.867 13.494 13.127 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 12.763 12.401 12.044 11.691 11.345 10.990 10.648 10.319 10.002 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 9.697 9.404 9.123 8.853 8.595 8.348 8.106 7.876 7.659 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 7.453 7.258 7.074 6.900 6.735 6.581 6.435 6.303 6.178 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 6.058 5.945 5.838 5.736 5.639 5.547 5.460 5.378 5.308 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 5.240 5.174 5.109 5.046 4.984 4.923 4.864 4.806 4.750 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 4.695 4.641 4.588 4.536 4.485 4.435 4.386 4.338 4.291 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 4.245 4.199 4.154 4.109 4.066 4.022 3.980 3.937 3.895 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 3.853 3.812 3.771 3.730 3.689 3.648 3.607 3.567 3.526 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 3.485 3.443 3.402 3.360 3.318 3.276 3.233 3.190 3.146 ; Mo -1.662 0.703 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 42.000 41.003 38.656 35.907 33.195 30.665 28.382 26.368 24.620 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 23.109 21.796 20.638 19.595 18.635 17.732 16.870 16.036 15.230 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 14.448 13.693 12.968 12.276 11.621 11.005 10.430 9.896 9.404 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 8.953 8.542 8.169 7.831 7.526 7.251 7.003 6.780 6.579 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 6.397 6.232 6.080 5.943 5.813 5.706 5.600 5.497 5.396 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 5.297 5.199 5.104 5.010 4.918 4.827 4.742 4.657 4.572 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 4.488 4.403 4.319 4.236 4.153 4.070 3.988 3.905 3.824 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 3.743 3.664 3.586 3.510 3.435 3.361 3.288 3.217 3.145 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 3.076 3.008 2.941 2.877 2.814 2.754 2.694 2.637 2.581 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 2.527 2.474 2.423 2.373 2.325 2.279 2.234 2.190 2.148 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 2.107 2.067 2.029 1.992 1.956 1.921 1.888 1.856 1.825 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 1.795 1.766 1.738 1.711 1.686 1.661 1.637 1.614 1.592 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 1.571 1.550 1.531 1.512 1.494 1.477 1.460 1.444 1.429 ; O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.245 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.629 2.338 2.115 1.946 1.816 1.714 1.634 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.259 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.107 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.792 0.761 0.731 0.702 0.674 0.647 0.620 0.595 0.570 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.547 0.524 0.503 0.482 0.462 0.443 0.425 0.407 0.391 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.375 0.359 0.345 0.331 0.317 0.304 0.292 0.281 0.270 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.259 0.249 0.239 0.230 0.221 0.212 0.204 0.196 0.189 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.182 0.175 0.168 0.162 0.156 0.150 0.145 0.139 0.134 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.129 0.124 0.120 0.115 0.111 0.107 0.103 0.100 0.096 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.093 0.090 0.087 0.084 0.081 0.078 0.076 0.074 0.071 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.069 0.067 0.065 0.063 0.061 0.060 0.058 0.056 0.055 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.053 0.052 0.050 0.049 0.048 0.046 0.045 0.044 0.042 ; _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.5 0.25 0.8727(3) Uiso 0.0084(2) 4 0.4024(15) d . . . Na1 Na 0.5 0.25 0.8727(3) Uiso 0.0084(2) 8 0.069(3) d . . . Eu2 Eu 0.5 0.25 0.8727(3) Uiso 0.0084(2) 8 0.1091(9) d . . . Mo Mo 0.5 0.25 0.3746(3) Uiso 0.0109(3) 4 1 d . . . O1 O 0.3440(7) 0.0082(6) 0.2967(4) Uiso 0.0125(6) 8 1 d . . . O2 O 0.7589(6) 0.3939(7) 0.0343(4) Uiso 0.0125(6) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 ? ? ? ? ? ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.58599 -1.20334 0.00000 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin ? ? ? ? loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Eu1 0.5 0.4024(15) Na1 0.2643(14) 0.069(3) Eu2 0.175(3) 0.1091(9) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Eu1 x 1 0 -0.00804(17) Eu1 y 1 0 -0.00623(18) Eu1 z 1 -0.0040(3) 0 Na1 x 1 0 -0.00804(17) Na1 y 1 0 -0.00623(18) Na1 z 1 -0.0040(3) 0 Eu2 x 1 0 -0.00804(17) Eu2 y 1 0 -0.00623(18) Eu2 z 1 -0.0040(3) 0 Mo x 1 0 0.0117(2) Mo y 1 0 0.0129(2) Mo z 1 -0.00452(18) 0 O1 x 1 0.0035(11) 0.0063(10) O1 y 1 -0.0181(11) -0.0025(11) O1 z 1 -0.0059(4) -0.0008(5) O2 x 1 -0.0042(11) -0.0053(14) O2 y 1 0.0188(9) -0.0045(11) O2 z 1 0.0051(5) -0.0007(4) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w ? ? ? ? ? ? loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Eu1 O1 . 5_555 2.449(7) 2.380(7) 2.486(7) yes Eu1 O1 . 6_555 2.447(7) 2.378(7) 2.486(7) yes Eu1 O1 . 3_656 2.468(8) 2.441(7) 2.535(7) yes Eu1 O1 . 4_556 2.467(8) 2.441(7) 2.532(8) yes Eu1 O2 . 1_556 2.351(8) 2.326(8) 2.407(8) yes Eu1 O2 . 2_656 2.351(8) 2.326(8) 2.403(8) yes Eu1 O2 . 3_666 2.466(7) 2.423(7) 2.570(7) yes Eu1 O2 . 4_546 2.464(7) 2.423(7) 2.566(7) yes Na1 O1 . 5_555 2.476(7) 2.469(7) 2.482(7) yes Na1 O1 . 6_555 2.365(7) 2.357(7) 2.374(7) yes Na1 O1 . 3_656 2.553(7) 2.539(7) 2.566(7) yes Na1 O1 . 4_556 2.475(7) 2.463(7) 2.487(7) yes Na1 O2 . 1_556 2.433(8) 2.413(8) 2.452(8) yes Na1 O2 . 2_656 2.407(8) 2.388(8) 2.426(8) yes Na1 O2 . 3_666 2.601(7) 2.578(7) 2.622(7) yes Na1 O2 . 4_546 2.484(7) 2.465(7) 2.505(7) yes Eu2 O1 . 5_555 2.448(7) 2.427(7) 2.466(7) yes Eu2 O1 . 6_555 2.349(7) 2.346(7) 2.354(7) yes Eu2 O1 . 3_656 2.585(7) 2.570(7) 2.596(7) yes Eu2 O1 . 4_556 2.517(7) 2.492(7) 2.541(8) yes Eu2 O2 . 1_556 2.487(8) 2.458(8) 2.512(8) yes Eu2 O2 . 2_656 2.464(8) 2.432(8) 2.493(8) yes Eu2 O2 . 3_666 2.653(7) 2.629(7) 2.672(7) yes Eu2 O2 . 4_546 2.551(7) 2.512(7) 2.589(7) yes Mo O1 . . 1.757(7) 1.744(7) 1.771(7) yes Mo O1 . 2_655 1.757(7) 1.744(7) 1.771(7) yes Mo O2 . 7_655 1.813(7) 1.781(7) 1.843(7) yes Mo O2 . 8_455 1.813(7) 1.781(7) 1.843(7) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Eu1 O1 5_555 . 6_555 137.9(3) 137.5(3) 138.2(3) yes O1 Eu1 O1 5_555 . 3_656 77.2(2) 75.2(2) 79.1(2) yes O1 Eu1 O1 5_555 . 4_556 69.8(2) 69.6(2) 70.2(2) yes O1 Eu1 O2 5_555 . 1_556 71.3(2) 71.1(2) 71.8(2) yes O1 Eu1 O2 5_555 . 2_656 150.1(3) 149.6(3) 150.8(3) yes O1 Eu1 O2 5_555 . 3_666 97.1(2) 96.8(2) 97.8(2) yes O1 Eu1 O2 5_555 . 4_546 99.6(2) 96.0(2) 103.1(2) yes O1 Eu1 O1 6_555 . 3_656 69.8(2) 69.6(2) 70.2(2) yes O1 Eu1 O1 6_555 . 4_556 77.3(2) 75.2(2) 79.2(2) yes O1 Eu1 O2 6_555 . 1_556 150.0(3) 149.6(3) 150.8(3) yes O1 Eu1 O2 6_555 . 2_656 71.3(2) 71.1(2) 71.7(2) yes O1 Eu1 O2 6_555 . 3_666 99.7(2) 96.1(2) 103.1(2) yes O1 Eu1 O2 6_555 . 4_546 97.2(2) 96.8(2) 97.8(2) yes O1 Eu1 O1 3_656 . 4_556 75.7(2) 75.0(3) 77.0(2) yes O1 Eu1 O2 3_656 . 1_556 124.3(2) 123.8(2) 125.3(2) yes O1 Eu1 O2 3_656 . 2_656 129.6(2) 127.9(2) 130.3(2) yes O1 Eu1 O2 3_656 . 3_666 151.6(3) 150.9(3) 153.2(2) yes O1 Eu1 O2 3_656 . 4_546 76.3(2) 76.0(2) 76.4(2) yes O1 Eu1 O2 4_556 . 1_556 129.6(2) 127.8(2) 130.3(2) yes O1 Eu1 O2 4_556 . 2_656 124.3(2) 123.8(2) 125.3(2) yes O1 Eu1 O2 4_556 . 3_666 76.3(2) 76.0(2) 76.4(2) yes O1 Eu1 O2 4_556 . 4_546 151.6(3) 150.9(3) 153.1(2) yes O2 Eu1 O2 1_556 . 2_656 81.0(3) 80.0(3) 81.6(3) yes O2 Eu1 O2 1_556 . 3_666 78.1(3) 74.6(3) 79.6(3) yes O2 Eu1 O2 1_556 . 4_546 65.6(2) 64.9(2) 67.2(2) yes O2 Eu1 O2 2_656 . 3_666 65.6(2) 64.9(2) 67.2(2) yes O2 Eu1 O2 2_656 . 4_546 78.2(3) 74.8(3) 79.6(3) yes O2 Eu1 O2 3_666 . 4_546 131.9(3) 130.7(3) 132.6(3) yes O1 Na1 O1 5_555 . 6_555 137.3(3) 137.1(3) 137.4(3) yes O1 Na1 O1 5_555 . 3_656 75.0(2) 74.9(2) 75.1(2) yes O1 Na1 O1 5_555 . 4_556 70.3(2) 70.2(2) 70.4(2) yes O1 Na1 O2 5_555 . 1_556 72.1(2) 71.8(2) 72.3(2) yes O1 Na1 O2 5_555 . 2_656 150.9(3) 150.9(3) 150.9(3) yes O1 Na1 O2 5_555 . 3_666 97.8(2) 97.6(2) 98.1(2) yes O1 Na1 O2 5_555 . 4_546 95.9(2) 95.9(2) 96.0(2) yes O1 Na1 O1 6_555 . 3_656 69.7(2) 69.7(2) 69.8(2) yes O1 Na1 O1 6_555 . 4_556 79.2(2) 79.2(2) 79.2(2) yes O1 Na1 O2 6_555 . 1_556 149.7(3) 149.6(3) 149.7(3) yes O1 Na1 O2 6_555 . 2_656 71.8(2) 71.6(2) 71.9(2) yes O1 Na1 O2 6_555 . 3_666 103.2(2) 103.2(2) 103.3(2) yes O1 Na1 O2 6_555 . 4_546 98.1(2) 97.9(2) 98.3(2) yes O1 Na1 O1 3_656 . 4_556 77.7(2) 77.2(2) 78.2(2) yes O1 Na1 O2 3_656 . 1_556 125.3(2) 125.0(2) 125.7(2) yes O1 Na1 O2 3_656 . 2_656 128.8(2) 128.4(2) 129.2(2) yes O1 Na1 O2 3_656 . 3_666 153.8(2) 153.4(2) 154.3(2) yes O1 Na1 O2 3_656 . 4_546 76.0(2) 76.0(2) 76.0(2) yes O1 Na1 O2 4_556 . 1_556 127.2(2) 126.7(2) 127.6(2) yes O1 Na1 O2 4_556 . 2_656 125.8(2) 125.5(2) 126.1(2) yes O1 Na1 O2 4_556 . 3_666 76.2(2) 76.2(2) 76.3(2) yes O1 Na1 O2 4_556 . 4_546 152.7(3) 152.3(3) 153.2(3) yes O2 Na1 O2 1_556 . 2_656 79.5(3) 79.1(3) 79.9(3) yes O2 Na1 O2 1_556 . 3_666 73.7(3) 73.0(2) 74.4(3) yes O2 Na1 O2 1_556 . 4_546 65.6(2) 65.3(2) 65.9(2) yes O2 Na1 O2 2_656 . 3_666 67.6(2) 67.3(2) 67.9(2) yes O2 Na1 O2 2_656 . 4_546 77.5(3) 76.8(3) 78.2(3) yes O2 Na1 O2 3_666 . 4_546 130.1(3) 129.7(3) 130.6(3) yes O1 Eu2 O1 5_555 . 6_555 136.9(3) 136.7(3) 137.1(3) yes O1 Eu2 O1 5_555 . 3_656 75.1(2) 74.9(2) 75.3(2) yes O1 Eu2 O1 5_555 . 4_556 70.5(2) 70.4(2) 70.6(2) yes O1 Eu2 O2 5_555 . 1_556 72.6(2) 72.3(2) 72.9(2) yes O1 Eu2 O2 5_555 . 2_656 150.8(3) 150.8(3) 150.9(3) yes O1 Eu2 O2 5_555 . 3_666 98.6(2) 98.2(2) 98.9(2) yes O1 Eu2 O2 5_555 . 4_546 96.3(2) 95.9(2) 96.9(2) yes O1 Eu2 O1 6_555 . 3_656 69.9(2) 69.8(2) 70.1(2) yes O1 Eu2 O1 6_555 . 4_556 78.8(2) 78.3(2) 79.1(2) yes O1 Eu2 O2 6_555 . 1_556 149.9(3) 149.8(3) 150.1(3) yes O1 Eu2 O2 6_555 . 2_656 72.3(2) 72.0(2) 72.5(2) yes O1 Eu2 O2 6_555 . 3_666 102.6(2) 102.0(2) 103.2(2) yes O1 Eu2 O2 6_555 . 4_546 98.7(2) 98.4(2) 99.0(2) yes O1 Eu2 O1 3_656 . 4_556 79.2(2) 78.4(2) 79.9(2) yes O1 Eu2 O2 3_656 . 1_556 126.3(2) 125.8(2) 126.8(2) yes O1 Eu2 O2 3_656 . 2_656 127.5(2) 126.7(2) 128.2(2) yes O1 Eu2 O2 3_656 . 3_666 155.1(2) 154.5(2) 155.7(2) yes O1 Eu2 O2 3_656 . 4_546 75.9(2) 75.9(2) 75.9(2) yes O1 Eu2 O2 4_556 . 1_556 126.1(2) 125.6(2) 126.6(2) yes O1 Eu2 O2 4_556 . 2_656 126.7(2) 126.2(2) 127.1(2) yes O1 Eu2 O2 4_556 . 3_666 76.1(2) 76.0(2) 76.2(2) yes O1 Eu2 O2 4_556 . 4_546 154.2(2) 153.4(3) 154.9(3) yes O2 Eu2 O2 1_556 . 2_656 78.5(3) 78.0(3) 79.0(3) yes O2 Eu2 O2 1_556 . 3_666 72.1(2) 71.5(2) 72.8(2) yes O2 Eu2 O2 1_556 . 4_546 66.5(2) 66.0(2) 67.1(2) yes O2 Eu2 O2 2_656 . 3_666 68.3(2) 68.0(2) 68.4(2) yes O2 Eu2 O2 2_656 . 4_546 75.3(3) 74.0(2) 76.6(3) yes O2 Eu2 O2 3_666 . 4_546 129.0(3) 128.5(3) 129.6(3) yes O1 Mo O1 . . 2_655 118.3(4) 116.6(4) 120.1(4) yes O1 Mo O1 . . 7_555 71.6(3) 69.8(3) 73.3(3) yes O1 Mo O1 . . 8_555 68.4(3) 67.3(3) 69.3(3) yes O1 Mo O2 . . 5_445 70.3(3) 65.4(3) 75.3(3) yes O1 Mo O2 . . 6_665 171.2(3) 166.5(3) 175.9(3) yes O1 Mo O2 . . 7_655 108.6(3) 106.6(3) 110.7(3) yes O1 Mo O2 . . 8_455 106.0(3) 100.9(3) 111.0(3) yes O1 Mo O1 2_655 . 7_555 68.4(3) 67.3(3) 69.3(3) yes O1 Mo O1 2_655 . 8_555 71.6(3) 69.8(3) 73.3(3) yes O1 Mo O2 2_655 . 5_445 171.2(3) 166.5(3) 176.0(3) yes O1 Mo O2 2_655 . 6_665 70.3(3) 65.4(3) 75.3(3) yes O1 Mo O2 2_655 . 7_655 106.0(3) 100.9(3) 111.0(3) yes O1 Mo O2 2_655 . 8_455 108.6(3) 106.6(3) 110.7(3) yes O2 Mo O2 7_655 . 8_455 108.8(4) 104.1(4) 113.8(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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # Attachment '- Na0236Eu0588MoO4DIM_420698.cif' #======================================================================= data_(III) _database_code_depnum_ccdc_archive 'CCDC 825871' #TrackingRef '- Na0236Eu0588MoO4DIM_420698.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_common 'Sodium Europium(III) double molibdate' _chemical_formula_moiety 'Eu1.1765 Mo2 Na0.471 O8' _chemical_formula_structural 'Eu1.1765 Mo2 Na0.471 O8' _chemical_formula_analytical 'Eu1.1765 Mo2 Na0.471 O8' _chemical_formula_sum 'Eu1.1765 Mo2 Na0.471 O8' _chemical_formula_weight 509.5 _chemical_compound_source synthetic #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name I2/b(\a\b0)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,x2+1/2,-x3,x4 5 x1+1/2,x2+1/2,x3+1/2,x4 6 -x1+1/2,-x2,x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4 8 x1+1/2,x2,-x3+1/2,x4 _cell_length_a 5.2395(1) _cell_length_b 5.2382(1) _cell_length_c 11.5089(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.042(1) _cell_volume 315.87(1) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.57208 -1.19172 0.00000 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.355 _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_F_000 455 _pd_char_colour white _exptl_absorpt_coefficient_mu 6.47 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source synchrotron _diffrn_source_type synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.703 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type MAR345 _diffrn_detector_type IP _pd_meas_number_of_points 7688 _pd_meas_2theta_range_min 3.502 _pd_meas_2theta_range_max 34.250 _pd_meas_2theta_range_inc 0.004 #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '16 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0235 _pd_proc_ls_prof_wR_factor 0.0302 _pd_proc_ls_prof_wR_expected 0.0262 _refine_ls_R_factor_gt 0.019 _refine_ls_wR_factor_gt 0.0292 _refine_ls_R_factor_all 0.020 _refine_ls_wR_factor_ref 0.0295 _refine_ls_number_parameters 64 _refine_ls_number_restraints 4 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment none _refine_ls_shift/su_max 0.0060 _refine_ls_shift/su_mean 0.0006 _refine_ls_extinction_method none _refine_ls_extinction_coef none _pd_proc_2theta_range_min 3.502 _pd_proc_2theta_range_max 34.25 _pd_proc_2theta_range_inc 0.004 _pd_proc_wavelength 0.703 _pd_proc_info_excluded_regions none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list Na 0.036 0.025 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 11.000 10.568 9.760 9.027 8.335 7.618 6.881 6.156 5.471 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 4.848 4.293 3.811 3.398 3.048 2.754 2.509 2.305 2.137 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.997 1.881 1.784 1.703 1.634 1.575 1.524 1.479 1.438 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.401 1.367 1.334 1.304 1.275 1.247 1.219 1.191 1.164 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 1.137 1.110 1.084 1.058 1.032 1.006 0.981 0.956 0.931 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.907 0.883 0.859 0.836 0.813 0.791 0.769 0.747 0.726 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.705 0.685 0.665 0.646 0.627 0.609 0.591 0.574 0.557 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.540 0.524 0.509 0.494 0.479 0.465 0.451 0.438 0.425 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.413 0.401 0.389 0.377 0.366 0.355 0.345 0.335 0.325 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.315 0.306 0.297 0.289 0.280 0.272 0.264 0.257 0.249 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.242 0.235 0.229 0.222 0.216 0.210 0.204 0.199 0.193 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.188 0.183 0.178 0.173 0.169 0.164 0.160 0.156 0.152 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.148 0.144 0.140 0.137 0.133 0.130 0.126 0.123 0.120 ; Eu -0.106 3.642 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 63.000 61.552 58.521 55.228 51.847 48.444 45.176 42.160 39.433 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 36.980 34.761 32.737 30.877 29.161 27.576 26.117 24.781 23.562 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 22.459 21.462 20.565 19.760 19.035 18.382 17.789 17.248 16.747 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 16.281 15.841 15.423 15.020 14.629 14.245 13.867 13.494 13.127 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 12.763 12.401 12.044 11.691 11.345 10.990 10.648 10.319 10.002 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 9.697 9.404 9.123 8.853 8.595 8.348 8.106 7.876 7.659 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 7.453 7.258 7.074 6.900 6.735 6.581 6.435 6.303 6.178 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 6.058 5.945 5.838 5.736 5.639 5.547 5.460 5.378 5.308 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 5.240 5.174 5.109 5.046 4.984 4.923 4.864 4.806 4.750 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 4.695 4.641 4.588 4.536 4.485 4.435 4.386 4.338 4.291 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 4.245 4.199 4.154 4.109 4.066 4.022 3.980 3.937 3.895 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 3.853 3.812 3.771 3.730 3.689 3.648 3.607 3.567 3.526 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 3.485 3.443 3.402 3.360 3.318 3.276 3.233 3.190 3.146 ; Mo -1.735 0.687 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 42.000 41.003 38.656 35.907 33.195 30.665 28.382 26.368 24.620 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 23.109 21.796 20.638 19.595 18.635 17.732 16.870 16.036 15.230 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 14.448 13.693 12.968 12.276 11.621 11.005 10.430 9.896 9.404 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 8.953 8.542 8.169 7.831 7.526 7.251 7.003 6.780 6.579 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 6.397 6.232 6.080 5.943 5.813 5.706 5.600 5.497 5.396 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 5.297 5.199 5.104 5.010 4.918 4.827 4.742 4.657 4.572 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 4.488 4.403 4.319 4.236 4.153 4.070 3.988 3.905 3.824 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 3.743 3.664 3.586 3.510 3.435 3.361 3.288 3.217 3.145 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 3.076 3.008 2.941 2.877 2.814 2.754 2.694 2.637 2.581 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 2.527 2.474 2.423 2.373 2.325 2.279 2.234 2.190 2.148 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 2.107 2.067 2.029 1.992 1.956 1.921 1.888 1.856 1.825 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 1.795 1.766 1.738 1.711 1.686 1.661 1.637 1.614 1.592 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 1.571 1.550 1.531 1.512 1.494 1.477 1.460 1.444 1.429 ; O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.245 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.629 2.338 2.115 1.946 1.816 1.714 1.634 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.259 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.107 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.792 0.761 0.731 0.702 0.674 0.647 0.620 0.595 0.570 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.547 0.524 0.503 0.482 0.462 0.443 0.425 0.407 0.391 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.375 0.359 0.345 0.331 0.317 0.304 0.292 0.281 0.270 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.259 0.249 0.239 0.230 0.221 0.212 0.204 0.196 0.189 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.182 0.175 0.168 0.162 0.156 0.150 0.145 0.139 0.134 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.129 0.124 0.120 0.115 0.111 0.107 0.103 0.100 0.096 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.093 0.090 0.087 0.084 0.081 0.078 0.076 0.074 0.071 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.069 0.067 0.065 0.063 0.061 0.060 0.058 0.056 0.055 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.053 0.052 0.050 0.049 0.048 0.046 0.045 0.044 0.042 ; _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.5 0.25 0.8734(2) Uiso 0.0082(2) 4 0.3327(2) d . . . Na1 Na 0.5 0.25 0.8734(2) Uiso 0.0082(2) 8 0.1177(3) d . . . Eu2 Eu 0.5 0.25 0.8734(2) Uiso 0.0082(2) 8 0.12774(12) d . . . Mo Mo 0.5 0.25 0.37601(19) Uiso 0.0106(2) 4 1 d . . . O1 O 0.3293(8) -0.0053(10) 0.2953(4) Uiso 0.0061(5) 8 1 d . . . O2 O 0.7648(8) 0.3814(7) 0.0340(4) Uiso 0.0061(5) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 ? ? ? ? ? ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.57208 -1.19172 0.00000 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin ? ? ? ? loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Eu1 0.5 0.3327(2) Na1 0.27479(6) 0.1177(3) Eu2 0.1521(2) 0.12774(12) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Eu1 x 1 0 -0.0065(3) Eu1 y 1 0 -0.0071(3) Eu1 z 1 -0.0026(3) 0 Na1 x 1 0 -0.0065(3) Na1 y 1 0 -0.0071(3) Na1 z 1 -0.0026(3) 0 Eu2 x 1 0 -0.0065(3) Eu2 y 1 0 -0.0071(3) Eu2 z 1 -0.0026(3) 0 Mo x 1 0 0.0050(4) Mo y 1 0 0.0062(4) Mo z 1 -0.0020(3) 0 O1 x 1 -0.0024(17) 0.0076(14) O1 y 1 -0.0087(16) -0.0184(15) O1 z 1 -0.0003(7) 0.0021(7) O2 x 1 0.0134(14) -0.008(2) O2 y 1 0.0007(12) 0.0088(17) O2 z 1 0.0004(7) -0.0009(6) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w ? ? ? ? ? ? loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Eu1 O1 . 5_555 2.345(9) 2.340(10) 2.348(9) yes Eu1 O1 . 6_555 2.345(9) 2.340(10) 2.348(9) yes Eu1 O1 . 3_656 2.476(9) 2.461(9) 2.504(9) yes Eu1 O1 . 4_556 2.477(9) 2.461(9) 2.505(9) yes Eu1 O2 . 1_556 2.355(10) 2.341(9) 2.386(10) yes Eu1 O2 . 2_656 2.354(10) 2.342(9) 2.385(10) yes Eu1 O2 . 3_666 2.595(9) 2.554(10) 2.646(9) yes Eu1 O2 . 4_546 2.596(9) 2.555(10) 2.647(9) yes Na1 O1 . 5_555 2.333(9) 2.327(9) 2.339(9) yes Na1 O1 . 6_555 2.334(9) 2.328(9) 2.339(10) yes Na1 O1 . 3_656 2.465(9) 2.461(9) 2.471(9) yes Na1 O1 . 4_556 2.517(9) 2.507(9) 2.526(9) yes Na1 O2 . 1_556 2.414(10) 2.390(10) 2.437(10) yes Na1 O2 . 2_656 2.392(10) 2.369(10) 2.415(10) yes Na1 O2 . 3_666 2.554(10) 2.552(10) 2.559(9) yes Na1 O2 . 4_546 2.658(9) 2.649(9) 2.663(10) yes Eu2 O1 . 5_555 2.319(10) 2.314(10) 2.325(9) yes Eu2 O1 . 6_555 2.321(9) 2.316(9) 2.327(9) yes Eu2 O1 . 3_656 2.483(9) 2.472(9) 2.495(10) yes Eu2 O1 . 4_556 2.530(9) 2.527(9) 2.531(9) yes Eu2 O2 . 1_556 2.460(10) 2.441(10) 2.474(9) yes Eu2 O2 . 2_656 2.442(10) 2.420(10) 2.462(10) yes Eu2 O2 . 3_666 2.573(8) 2.560(9) 2.588(8) yes Eu2 O2 . 4_546 2.657(10) 2.648(10) 2.662(10) yes Mo O1 . . 1.860(9) 1.824(9) 1.898(9) yes Mo O1 . 2_655 1.860(9) 1.824(9) 1.898(9) yes Mo O2 . 7_655 1.751(10) 1.688(9) 1.815(9) yes Mo O2 . 8_455 1.751(10) 1.688(10) 1.815(10) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Eu1 O1 5_555 . 6_555 134.3(3) 134.3(3) 134.3(4) yes O1 Eu1 O1 5_555 . 3_656 71.6(3) 70.3(3) 74.3(3) yes O1 Eu1 O1 5_555 . 4_556 72.3(3) 71.1(3) 73.0(3) yes O1 Eu1 O2 5_555 . 1_556 73.8(3) 72.2(3) 75.1(3) yes O1 Eu1 O2 5_555 . 2_656 151.5(4) 150.4(3) 152.6(3) yes O1 Eu1 O2 5_555 . 3_666 99.7(3) 98.9(3) 100.0(3) yes O1 Eu1 O2 5_555 . 4_546 98.2(3) 95.2(3) 102.4(3) yes O1 Eu1 O1 6_555 . 3_656 72.2(3) 71.0(3) 73.0(3) yes O1 Eu1 O1 6_555 . 4_556 71.7(3) 70.3(3) 74.4(3) yes O1 Eu1 O2 6_555 . 1_556 151.5(4) 150.4(3) 152.6(3) yes O1 Eu1 O2 6_555 . 2_656 73.9(3) 72.3(3) 75.1(3) yes O1 Eu1 O2 6_555 . 3_666 98.3(3) 95.2(3) 102.5(3) yes O1 Eu1 O2 6_555 . 4_546 99.7(3) 98.9(3) 100.0(3) yes O1 Eu1 O1 3_656 . 4_556 74.0(3) 73.3(3) 75.3(3) yes O1 Eu1 O2 3_656 . 1_556 123.9(3) 122.4(3) 124.5(3) yes O1 Eu1 O2 3_656 . 2_656 132.6(3) 129.0(3) 135.1(3) yes O1 Eu1 O2 3_656 . 3_666 150.6(3) 150.1(3) 152.0(3) yes O1 Eu1 O2 3_656 . 4_546 76.7(3) 75.6(3) 77.1(3) yes O1 Eu1 O2 4_556 . 1_556 132.5(3) 128.9(3) 135.1(3) yes O1 Eu1 O2 4_556 . 2_656 123.8(3) 122.4(3) 124.5(3) yes O1 Eu1 O2 4_556 . 3_666 76.6(3) 75.5(3) 77.1(3) yes O1 Eu1 O2 4_556 . 4_546 150.6(3) 150.1(3) 152.0(3) yes O2 Eu1 O2 1_556 . 2_656 78.8(4) 78.6(4) 79.2(4) yes O2 Eu1 O2 1_556 . 3_666 77.5(3) 74.6(3) 80.2(3) yes O2 Eu1 O2 1_556 . 4_546 66.2(3) 65.1(3) 67.1(3) yes O2 Eu1 O2 2_656 . 3_666 66.2(3) 65.0(3) 67.1(3) yes O2 Eu1 O2 2_656 . 4_546 77.5(3) 74.6(3) 80.3(3) yes O2 Eu1 O2 3_666 . 4_546 132.6(3) 132.2(3) 132.9(3) yes O1 Na1 O1 5_555 . 6_555 134.4(3) 134.3(3) 134.4(3) yes O1 Na1 O1 5_555 . 3_656 70.9(3) 70.4(3) 71.6(3) yes O1 Na1 O1 5_555 . 4_556 72.8(3) 72.5(3) 73.0(3) yes O1 Na1 O2 5_555 . 1_556 71.8(3) 71.6(3) 72.2(3) yes O1 Na1 O2 5_555 . 2_656 150.3(3) 150.3(3) 150.4(3) yes O1 Na1 O2 5_555 . 3_666 98.8(3) 98.2(3) 99.3(3) yes O1 Na1 O2 5_555 . 4_546 95.5(3) 95.2(3) 96.0(3) yes O1 Na1 O1 6_555 . 3_656 70.5(3) 70.2(3) 71.0(3) yes O1 Na1 O1 6_555 . 4_556 75.6(3) 74.6(3) 76.4(3) yes O1 Na1 O2 6_555 . 1_556 152.7(3) 152.6(3) 152.7(3) yes O1 Na1 O2 6_555 . 2_656 75.2(3) 75.0(3) 75.2(3) yes O1 Na1 O2 6_555 . 3_666 103.8(3) 102.8(3) 104.5(3) yes O1 Na1 O2 6_555 . 4_546 98.2(3) 97.6(3) 98.8(3) yes O1 Na1 O1 3_656 . 4_556 77.0(3) 75.6(3) 78.5(3) yes O1 Na1 O2 3_656 . 1_556 123.7(3) 123.2(3) 124.2(3) yes O1 Na1 O2 3_656 . 2_656 134.8(3) 134.2(3) 135.1(3) yes O1 Na1 O2 3_656 . 3_666 151.8(3) 150.9(3) 152.7(3) yes O1 Na1 O2 3_656 . 4_546 76.3(3) 75.7(3) 76.7(3) yes O1 Na1 O2 4_556 . 1_556 127.8(3) 127.2(3) 128.7(3) yes O1 Na1 O2 4_556 . 2_656 121.5(3) 120.9(3) 122.2(3) yes O1 Na1 O2 4_556 . 3_666 74.8(3) 74.2(3) 75.4(3) yes O1 Na1 O2 4_556 . 4_546 153.1(3) 152.2(3) 154.0(3) yes O2 Na1 O2 1_556 . 2_656 79.7(4) 79.2(4) 80.1(4) yes O2 Na1 O2 1_556 . 3_666 74.2(3) 74.0(3) 74.5(3) yes O2 Na1 O2 1_556 . 4_546 67.1(3) 67.0(3) 67.1(3) yes O2 Na1 O2 2_656 . 3_666 64.8(3) 64.7(3) 65.0(3) yes O2 Na1 O2 2_656 . 4_546 80.6(3) 80.4(3) 80.7(3) yes O2 Na1 O2 3_666 . 4_546 131.7(3) 131.4(3) 132.1(3) yes O1 Eu2 O1 5_555 . 6_555 134.6(3) 134.5(3) 134.8(3) yes O1 Eu2 O1 5_555 . 3_656 72.8(3) 71.8(3) 73.9(3) yes O1 Eu2 O1 5_555 . 4_556 72.0(3) 71.4(3) 72.4(3) yes O1 Eu2 O2 5_555 . 1_556 71.7(3) 71.6(3) 71.9(3) yes O1 Eu2 O2 5_555 . 2_656 150.5(3) 150.3(3) 150.8(3) yes O1 Eu2 O2 5_555 . 3_666 97.6(3) 97.1(3) 98.1(3) yes O1 Eu2 O2 5_555 . 4_546 97.5(3) 96.2(3) 98.9(3) yes O1 Eu2 O1 6_555 . 3_656 70.0(3) 70.0(3) 70.1(3) yes O1 Eu2 O1 6_555 . 4_556 76.8(3) 76.5(3) 76.9(3) yes O1 Eu2 O2 6_555 . 1_556 152.4(3) 152.1(3) 152.7(3) yes O1 Eu2 O2 6_555 . 2_656 74.5(3) 73.9(3) 74.9(3) yes O1 Eu2 O2 6_555 . 3_666 104.4(3) 103.9(3) 104.6(3) yes O1 Eu2 O2 6_555 . 4_546 97.1(3) 96.8(3) 97.5(3) yes O1 Eu2 O1 3_656 . 4_556 80.1(3) 78.8(3) 81.3(3) yes O1 Eu2 O2 3_656 . 1_556 122.5(3) 121.8(3) 123.1(3) yes O1 Eu2 O2 3_656 . 2_656 132.9(3) 131.7(3) 134.1(3) yes O1 Eu2 O2 3_656 . 3_666 153.9(3) 152.9(3) 154.8(3) yes O1 Eu2 O2 3_656 . 4_546 75.0(3) 74.4(3) 75.6(3) yes O1 Eu2 O2 4_556 . 1_556 127.2(3) 127.1(3) 127.6(3) yes O1 Eu2 O2 4_556 . 2_656 120.5(3) 120.4(3) 120.8(3) yes O1 Eu2 O2 4_556 . 3_666 73.8(3) 73.5(3) 74.1(3) yes O1 Eu2 O2 4_556 . 4_546 154.9(3) 154.2(3) 155.5(3) yes O2 Eu2 O2 1_556 . 2_656 80.6(3) 80.2(4) 80.9(3) yes O2 Eu2 O2 1_556 . 3_666 74.6(3) 74.1(3) 75.3(3) yes O2 Eu2 O2 1_556 . 4_546 66.6(3) 66.3(3) 66.9(3) yes O2 Eu2 O2 2_656 . 3_666 64.8(3) 64.7(3) 65.0(3) yes O2 Eu2 O2 2_656 . 4_546 79.9(3) 79.1(3) 80.5(3) yes O2 Eu2 O2 3_666 . 4_546 131.0(3) 130.8(3) 131.3(3) yes O1 Mo O1 . . 2_655 120.0(4) 115.4(4) 124.5(4) yes O1 Mo O1 . . 7_555 73.1(3) 70.1(3) 76.1(3) yes O1 Mo O1 . . 8_555 67.7(3) 67.6(3) 67.8(3) yes O1 Mo O2 . . 5_445 68.6(3) 66.0(3) 71.3(3) yes O1 Mo O2 . . 6_665 170.9(4) 168.4(4) 173.6(4) yes O1 Mo O2 . . 7_655 110.6(4) 108.2(4) 113.1(4) yes O1 Mo O2 . . 8_455 103.8(4) 103.0(4) 104.5(4) yes O1 Mo O1 2_655 . 7_555 67.7(3) 67.6(3) 67.8(3) yes O1 Mo O1 2_655 . 8_555 73.1(3) 70.1(3) 76.1(3) yes O1 Mo O2 2_655 . 5_445 170.9(4) 168.4(4) 173.6(4) yes O1 Mo O2 2_655 . 6_665 68.5(3) 66.0(3) 71.3(3) yes O1 Mo O2 2_655 . 7_655 103.8(4) 103.0(4) 104.5(4) yes O1 Mo O2 2_655 . 8_455 110.6(4) 108.2(4) 113.1(4) yes O2 Mo O2 7_655 . 8_455 107.4(5) 105.0(5) 109.9(5) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #======================================================================= data_(IV) _database_code_depnum_ccdc_archive 'CCDC 825872' #TrackingRef '- Na02Eu06MoO4_420699.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common 'Sodium Europium(III) double molibdate' _chemical_formula_moiety 'Eu1.2 Mo2 Na0.4 O8' _chemical_formula_structural 'Eu1.2 Mo2 Na0.4 O8' _chemical_formula_analytical 'Eu1.2 Mo2 Na0.4 O8' _chemical_formula_sum 'Eu1.2 Mo2 Na0.4 O8' _chemical_formula_weight 511.42 _chemical_compound_source synthetic #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name I2/b(\a\b0)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,x2+1/2,-x3,x4 5 x1+1/2,x2+1/2,x3+1/2,x4 6 -x1+1/2,-x2,x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4 8 x1+1/2,x2,-x3+1/2,x4 _cell_length_a 5.2329(3) _cell_length_b 5.2339(3) _cell_length_c 11.521(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 89.939(3) _cell_volume 315.54(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.57541 -1.19448 0.00000 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.38(1) _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_F_000 456 _pd_char_colour white _exptl_absorpt_coefficient_mu 6.48 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source synchrotron _diffrn_source_target ? _diffrn_source_type synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6942 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type MAR345 _diffrn_detector_type IP _pd_meas_number_of_points 1638 _pd_meas_2theta_range_min 2.010 _pd_meas_2theta_range_max 34.750 _pd_meas_2theta_range_inc 0.02 #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '19 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0298 _pd_proc_ls_prof_wR_factor 0.0405 _pd_proc_ls_prof_wR_expected 0.0245 _refine_ls_R_factor_gt 0.0315 _refine_ls_wR_factor_gt 0.0397 _refine_ls_R_factor_all 0.0342 _refine_ls_wR_factor_ref 0.0409 _refine_ls_number_parameters 64 _refine_ls_number_restraints 4 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment none _refine_ls_shift/su_max 0.0085 _refine_ls_shift/su_mean 0.0009 _refine_ls_extinction_method none _refine_ls_extinction_coef none _pd_proc_2theta_range_min 2.01 _pd_proc_2theta_range_max 34.75 _pd_proc_2theta_range_inc 0.02 _pd_proc_wavelength 0.6942 _pd_proc_info_excluded_regions none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list Na 0.035 0.024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 11.000 10.568 9.760 9.027 8.335 7.618 6.881 6.156 5.471 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 4.848 4.293 3.811 3.398 3.048 2.754 2.509 2.305 2.137 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.997 1.881 1.784 1.703 1.634 1.575 1.524 1.479 1.438 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.401 1.367 1.334 1.304 1.275 1.247 1.219 1.191 1.164 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 1.137 1.110 1.084 1.058 1.032 1.006 0.981 0.956 0.931 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.907 0.883 0.859 0.836 0.813 0.791 0.769 0.747 0.726 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.705 0.685 0.665 0.646 0.627 0.609 0.591 0.574 0.557 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.540 0.524 0.509 0.494 0.479 0.465 0.451 0.438 0.425 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.413 0.401 0.389 0.377 0.366 0.355 0.345 0.335 0.325 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.315 0.306 0.297 0.289 0.280 0.272 0.264 0.257 0.249 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.242 0.235 0.229 0.222 0.216 0.210 0.204 0.199 0.193 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.188 0.183 0.178 0.173 0.169 0.164 0.160 0.156 0.152 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.148 0.144 0.140 0.137 0.133 0.130 0.126 0.123 0.120 ; Eu -0.115 3.564 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 63.000 61.552 58.521 55.228 51.847 48.444 45.176 42.160 39.433 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 36.980 34.761 32.737 30.877 29.161 27.576 26.117 24.781 23.562 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 22.459 21.462 20.565 19.760 19.035 18.382 17.789 17.248 16.747 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 16.281 15.841 15.423 15.020 14.629 14.245 13.867 13.494 13.127 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 12.763 12.401 12.044 11.691 11.345 10.990 10.648 10.319 10.002 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 9.697 9.404 9.123 8.853 8.595 8.348 8.106 7.876 7.659 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 7.453 7.258 7.074 6.900 6.735 6.581 6.435 6.303 6.178 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 6.058 5.945 5.838 5.736 5.639 5.547 5.460 5.378 5.308 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 5.240 5.174 5.109 5.046 4.984 4.923 4.864 4.806 4.750 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 4.695 4.641 4.588 4.536 4.485 4.435 4.386 4.338 4.291 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 4.245 4.199 4.154 4.109 4.066 4.022 3.980 3.937 3.895 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 3.853 3.812 3.771 3.730 3.689 3.648 3.607 3.567 3.526 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 3.485 3.443 3.402 3.360 3.318 3.276 3.233 3.190 3.146 ; Mo -1.819 0.672 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 42.000 41.003 38.656 35.907 33.195 30.665 28.382 26.368 24.620 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 23.109 21.796 20.638 19.595 18.635 17.732 16.870 16.036 15.230 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 14.448 13.693 12.968 12.276 11.621 11.005 10.430 9.896 9.404 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 8.953 8.542 8.169 7.831 7.526 7.251 7.003 6.780 6.579 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 6.397 6.232 6.080 5.943 5.813 5.706 5.600 5.497 5.396 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 5.297 5.199 5.104 5.010 4.918 4.827 4.742 4.657 4.572 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 4.488 4.403 4.319 4.236 4.153 4.070 3.988 3.905 3.824 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 3.743 3.664 3.586 3.510 3.435 3.361 3.288 3.217 3.145 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 3.076 3.008 2.941 2.877 2.814 2.754 2.694 2.637 2.581 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 2.527 2.474 2.423 2.373 2.325 2.279 2.234 2.190 2.148 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 2.107 2.067 2.029 1.992 1.956 1.921 1.888 1.856 1.825 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 1.795 1.766 1.738 1.711 1.686 1.661 1.637 1.614 1.592 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 1.571 1.550 1.531 1.512 1.494 1.477 1.460 1.444 1.429 ; O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.245 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.629 2.338 2.115 1.946 1.816 1.714 1.634 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.259 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.107 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.792 0.761 0.731 0.702 0.674 0.647 0.620 0.595 0.570 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.547 0.524 0.503 0.482 0.462 0.443 0.425 0.407 0.391 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.375 0.359 0.345 0.331 0.317 0.304 0.292 0.281 0.270 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.259 0.249 0.239 0.230 0.221 0.212 0.204 0.196 0.189 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.182 0.175 0.168 0.162 0.156 0.150 0.145 0.139 0.134 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.129 0.124 0.120 0.115 0.111 0.107 0.103 0.100 0.096 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.093 0.090 0.087 0.084 0.081 0.078 0.076 0.074 0.071 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.069 0.067 0.065 0.063 0.061 0.060 0.058 0.056 0.055 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.053 0.052 0.050 0.049 0.048 0.046 0.045 0.044 0.042 ; _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.5 0.25 0.8760(7) Uiso 0.0092(6) 4 0.3393(5) d . . . Na1 Na 0.5 0.25 0.8760(7) Uiso 0.0092(6) 8 0.1000(8) d . . . Eu2 Eu 0.5 0.25 0.8760(7) Uiso 0.0092(6) 8 0.1304(3) d . . . Mo Mo 0.5 0.25 0.3750(6) Uiso 0.0155(7) 4 1 d . . . O1 O 0.3711(14) 0.0188(18) 0.2782(8) Uiso 0.0047(16) 8 1 d . . . O2 O 0.7518(18) 0.4361(15) 0.0507(6) Uiso 0.0047(16) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 ? ? ? ? ? ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.57541 -1.19448 0.00000 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin ? ? ? ? loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Eu1 0.5 0.3393(5) Na1 0.28038(13) 0.1000(8) Eu2 0.1652(5) 0.1304(3) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Eu1 x 1 0 -0.0074(6) Eu1 y 1 0 -0.0026(5) Eu1 z 1 0.0012(13) 0 Na1 x 1 0 -0.0074(6) Na1 y 1 0 -0.0026(5) Na1 z 1 0.0012(13) 0 Eu2 x 1 0 -0.0074(6) Eu2 y 1 0 -0.0026(5) Eu2 z 1 0.0012(13) 0 Mo x 1 0 0.0100(8) Mo y 1 0 0.0077(7) Mo z 1 0.0007(11) 0 O1 x 1 0.011(3) 0.004(3) O1 y 1 -0.031(3) -0.002(3) O1 z 1 -0.0009(12) 0.0004(15) O2 x 1 0.005(3) -0.004(4) O2 y 1 0.018(3) -0.003(4) O2 z 1 0.0037(13) -0.0048(13) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w ? ? ? ? ? ? loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Eu1 O1 . 5_555 2.677(19) 2.656(18) 2.685(18) yes Eu1 O1 . 6_555 2.678(19) 2.658(18) 2.685(18) yes Eu1 O1 . 3_656 2.27(2) 2.24(2) 2.36(2) yes Eu1 O1 . 4_556 2.28(2) 2.24(2) 2.37(2) yes Eu1 O2 . 1_556 2.52(2) 2.51(2) 2.56(2) yes Eu1 O2 . 2_656 2.52(2) 2.51(2) 2.56(2) yes Eu1 O2 . 3_666 2.219(18) 2.206(17) 2.25(2) yes Eu1 O2 . 4_546 2.219(18) 2.206(17) 2.25(2) yes Na1 O1 . 5_555 2.674(18) 2.668(18) 2.679(18) yes Na1 O1 . 6_555 2.645(18) 2.635(18) 2.656(18) yes Na1 O1 . 3_656 2.41(2) 2.37(2) 2.442(19) yes Na1 O1 . 4_556 2.275(19) 2.252(19) 2.30(2) yes Na1 O2 . 1_556 2.589(19) 2.56(2) 2.615(19) yes Na1 O2 . 2_656 2.567(19) 2.545(18) 2.591(19) yes Na1 O2 . 3_666 2.27(2) 2.26(2) 2.29(2) yes Na1 O2 . 4_546 2.24(2) 2.225(19) 2.26(2) yes Eu2 O1 . 5_555 2.655(18) 2.643(19) 2.666(18) yes Eu2 O1 . 6_555 2.624(18) 2.618(18) 2.633(18) yes Eu2 O1 . 3_656 2.477(19) 2.449(19) 2.50(2) yes Eu2 O1 . 4_556 2.36(2) 2.31(2) 2.41(2) yes Eu2 O2 . 1_556 2.650(19) 2.621(19) 2.674(19) yes Eu2 O2 . 2_656 2.63(2) 2.597(19) 2.66(2) yes Eu2 O2 . 3_666 2.315(19) 2.30(2) 2.330(18) yes Eu2 O2 . 4_546 2.28(2) 2.26(2) 2.304(19) yes Mo O1 . . 1.783(19) 1.732(19) 1.838(19) yes Mo O1 . 2_655 1.782(19) 1.732(19) 1.838(19) yes Mo O1 . 7_555 2.891(19) 2.789(19) 2.995(19) yes Mo O1 . 8_555 2.891(19) 2.789(19) 2.995(19) yes Mo O2 . 7_655 1.835(19) 1.801(19) 1.869(19) yes Mo O2 . 8_455 1.835(19) 1.801(19) 1.869(19) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Eu1 O1 5_555 . 6_555 131.1(8) 130.4(7) 131.5(9) yes O1 Eu1 O1 5_555 . 3_656 78.7(7) 77.1(6) 79.6(6) yes O1 Eu1 O1 5_555 . 4_556 63.7(6) 62.9(6) 65.1(6) yes O1 Eu1 O2 5_555 . 1_556 75.9(6) 74.7(6) 77.2(6) yes O1 Eu1 O2 5_555 . 2_656 152.8(7) 152.1(7) 154.5(6) yes O1 Eu1 O2 5_555 . 3_666 100.8(7) 99.8(7) 102.2(7) yes O1 Eu1 O2 5_555 . 4_546 97.0(7) 92.6(7) 101.1(7) yes O1 Eu1 O1 6_555 . 3_656 63.7(6) 62.9(6) 65.2(6) yes O1 Eu1 O1 6_555 . 4_556 78.6(7) 77.0(6) 79.6(6) yes O1 Eu1 O2 6_555 . 1_556 152.8(7) 152.1(7) 154.4(7) yes O1 Eu1 O2 6_555 . 2_656 75.9(6) 74.6(6) 77.2(6) yes O1 Eu1 O2 6_555 . 3_666 96.8(7) 92.5(7) 101.0(7) yes O1 Eu1 O2 6_555 . 4_546 100.9(7) 99.8(7) 102.3(7) yes O1 Eu1 O1 3_656 . 4_556 78.6(8) 77.7(9) 80.2(7) yes O1 Eu1 O2 3_656 . 1_556 131.9(6) 130.2(6) 133.2(7) yes O1 Eu1 O2 3_656 . 2_656 122.9(6) 121.5(6) 123.5(7) yes O1 Eu1 O2 3_656 . 3_666 148.9(8) 146.6(7) 152.8(7) yes O1 Eu1 O2 3_656 . 4_546 73.8(6) 70.6(6) 75.5(6) yes O1 Eu1 O2 4_556 . 1_556 122.9(6) 121.6(7) 123.5(7) yes O1 Eu1 O2 4_556 . 2_656 131.8(6) 130.2(6) 133.2(7) yes O1 Eu1 O2 4_556 . 3_666 73.7(6) 70.4(6) 75.5(6) yes O1 Eu1 O2 4_556 . 4_546 149.0(8) 146.6(7) 153.0(7) yes O2 Eu1 O2 1_556 . 2_656 77.2(7) 76.9(8) 77.6(6) yes O2 Eu1 O2 1_556 . 3_666 76.5(7) 73.9(7) 77.8(7) yes O2 Eu1 O2 1_556 . 4_546 69.6(7) 69.1(7) 70.8(7) yes O2 Eu1 O2 2_656 . 3_666 69.6(7) 69.1(7) 70.9(7) yes O2 Eu1 O2 2_656 . 4_546 76.4(7) 73.7(7) 77.8(7) yes O2 Eu1 O2 3_666 . 4_546 136.2(9) 136.1(7) 136.2(10) yes O1 Na1 O1 5_555 . 6_555 129.8(7) 129.3(6) 130.4(7) yes O1 Na1 O1 5_555 . 3_656 76.5(6) 76.1(6) 77.0(6) yes O1 Na1 O1 5_555 . 4_556 65.7(6) 65.2(6) 66.1(6) yes O1 Na1 O2 5_555 . 1_556 74.6(6) 74.6(6) 74.7(6) yes O1 Na1 O2 5_555 . 2_656 152.5(7) 152.3(7) 152.8(6) yes O1 Na1 O2 5_555 . 3_666 102.6(7) 102.3(7) 102.9(7) yes O1 Na1 O2 5_555 . 4_546 92.0(7) 91.8(7) 92.5(7) yes O1 Na1 O1 6_555 . 3_656 63.1(6) 62.9(6) 63.5(6) yes O1 Na1 O1 6_555 . 4_556 79.4(6) 79.2(6) 79.6(6) yes O1 Na1 O2 6_555 . 1_556 155.2(6) 154.6(6) 155.7(6) yes O1 Na1 O2 6_555 . 2_656 77.4(6) 77.2(6) 77.4(6) yes O1 Na1 O2 6_555 . 3_666 101.5(7) 101.2(7) 101.7(7) yes O1 Na1 O2 6_555 . 4_546 99.9(7) 99.8(7) 100.1(7) yes O1 Na1 O1 3_656 . 4_556 81.5(7) 80.2(7) 82.8(7) yes O1 Na1 O2 3_656 . 1_556 129.9(6) 129.8(6) 130.2(6) yes O1 Na1 O2 3_656 . 2_656 121.2(6) 120.4(6) 122.1(6) yes O1 Na1 O2 3_656 . 3_666 154.0(7) 153.1(7) 154.8(7) yes O1 Na1 O2 3_656 . 4_546 69.5(6) 68.7(6) 70.3(6) yes O1 Na1 O2 4_556 . 1_556 120.6(6) 119.7(6) 121.5(6) yes O1 Na1 O2 4_556 . 2_656 133.2(6) 133.1(6) 133.2(6) yes O1 Na1 O2 4_556 . 3_666 74.8(6) 74.2(6) 75.4(6) yes O1 Na1 O2 4_556 . 4_546 147.1(7) 146.6(7) 147.7(7) yes O2 Na1 O2 1_556 . 2_656 78.0(7) 77.6(7) 78.4(6) yes O2 Na1 O2 1_556 . 3_666 72.9(7) 72.2(7) 73.7(7) yes O2 Na1 O2 1_556 . 4_546 71.7(7) 70.9(7) 72.4(7) yes O2 Na1 O2 2_656 . 3_666 70.8(7) 70.1(6) 71.6(7) yes O2 Na1 O2 2_656 . 4_546 77.2(7) 76.7(7) 77.7(7) yes O2 Na1 O2 3_666 . 4_546 136.1(7) 136.1(7) 136.1(7) yes O1 Eu2 O1 5_555 . 6_555 128.7(7) 128.2(7) 129.2(6) yes O1 Eu2 O1 5_555 . 3_656 75.8(6) 75.7(6) 76.0(6) yes O1 Eu2 O1 5_555 . 4_556 66.6(6) 66.2(6) 66.8(6) yes O1 Eu2 O2 5_555 . 1_556 75.0(6) 74.7(6) 75.4(6) yes O1 Eu2 O2 5_555 . 2_656 153.5(7) 152.9(6) 154.2(7) yes O1 Eu2 O2 5_555 . 3_666 103.1(7) 103.0(7) 103.2(7) yes O1 Eu2 O2 5_555 . 4_546 92.4(7) 91.8(7) 93.4(6) yes O1 Eu2 O1 6_555 . 3_656 64.2(6) 63.5(6) 65.0(6) yes O1 Eu2 O1 6_555 . 4_556 78.5(6) 77.8(6) 79.1(6) yes O1 Eu2 O2 6_555 . 1_556 156.2(7) 155.9(7) 156.4(7) yes O1 Eu2 O2 6_555 . 2_656 77.3(6) 77.1(6) 77.4(6) yes O1 Eu2 O2 6_555 . 3_666 100.8(6) 99.6(6) 101.6(7) yes O1 Eu2 O2 6_555 . 4_546 100.6(7) 100.1(7) 101.2(6) yes O1 Eu2 O1 3_656 . 4_556 84.6(7) 83.1(7) 86.0(7) yes O1 Eu2 O2 3_656 . 1_556 129.9(6) 129.8(6) 130.1(6) yes O1 Eu2 O2 3_656 . 2_656 119.1(6) 118.1(6) 120.2(6) yes O1 Eu2 O2 3_656 . 3_666 155.3(7) 155.0(7) 155.4(7) yes O1 Eu2 O2 3_656 . 4_546 68.1(6) 67.9(6) 68.5(6) yes O1 Eu2 O2 4_556 . 1_556 118.5(6) 117.7(6) 119.5(6) yes O1 Eu2 O2 4_556 . 2_656 132.6(6) 132.1(6) 133.0(6) yes O1 Eu2 O2 4_556 . 3_666 72.7(6) 71.3(6) 74.0(6) yes O1 Eu2 O2 4_556 . 4_546 149.4(7) 147.9(7) 150.9(7) yes O2 Eu2 O2 1_556 . 2_656 79.0(6) 78.5(6) 79.4(6) yes O2 Eu2 O2 1_556 . 3_666 71.6(6) 71.5(6) 72.1(7) yes O2 Eu2 O2 1_556 . 4_546 73.4(6) 72.6(7) 74.1(6) yes O2 Eu2 O2 2_656 . 3_666 72.7(7) 71.7(7) 73.6(7) yes O2 Eu2 O2 2_656 . 4_546 75.4(7) 74.3(7) 76.5(7) yes O2 Eu2 O2 3_666 . 4_546 136.2(7) 136.2(7) 136.3(8) yes O1 Mo O1 . . 2_655 102.1(10) 101.4(11) 103.4(11) yes O1 Mo O1 . . 7_555 69.2(7) 64.3(7) 74.1(7) yes O1 Mo O1 . . 8_555 65.7(7) 63.4(7) 68.2(7) yes O1 Mo O2 . . 5_445 83.3(7) 80.3(7) 86.3(7) yes O1 Mo O2 . . 6_665 170.7(8) 168.1(7) 172.6(9) yes O1 Mo O2 . . 7_655 101.6(8) 95.1(8) 108.1(9) yes O1 Mo O2 . . 8_455 112.5(8) 107.5(9) 117.3(9) yes O1 Mo O1 2_655 . 7_555 65.7(7) 63.4(7) 68.2(7) yes O1 Mo O1 2_655 . 8_555 69.2(7) 64.3(7) 74.1(7) yes O1 Mo O2 2_655 . 5_445 170.7(8) 168.1(7) 172.6(9) yes O1 Mo O2 2_655 . 6_665 83.3(7) 80.3(7) 86.3(7) yes O1 Mo O2 2_655 . 7_655 112.5(8) 107.5(9) 117.3(9) yes O1 Mo O2 2_655 . 8_455 101.6(8) 95.1(8) 108.1(9) yes O1 Mo O1 7_555 . 8_555 104.6(6) 100.9(7) 108.4(7) yes O1 Mo O2 7_555 . 5_445 111.1(5) 108.4(5) 113.7(6) yes O1 Mo O2 7_555 . 6_665 119.3(6) 115.9(5) 122.6(6) yes O1 Mo O2 7_555 . 7_655 169.2(8) 165.7(8) 172.6(7) yes O1 Mo O2 7_555 . 8_455 65.7(7) 62.3(6) 69.1(7) yes O1 Mo O2 8_555 . 5_445 119.3(6) 115.9(5) 122.6(6) yes O1 Mo O2 8_555 . 6_665 111.1(5) 108.4(5) 113.7(6) yes O1 Mo O2 8_555 . 7_655 65.7(7) 62.3(6) 69.1(7) yes O1 Mo O2 8_555 . 8_455 169.2(8) 165.7(8) 172.6(7) yes O2 Mo O2 7_655 . 8_455 124.4(10) 124.1(11) 124.8(11) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #======================================================================= data_(VI) _database_code_depnum_ccdc_archive 'CCDC 825873' #TrackingRef '- na025eu0583MoO4MOR_ 420697.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_common 'Sodium Europium(III) double molibdate' _chemical_formula_moiety 'Eu1.167 Mo2 Na0.5 O8' _chemical_formula_structural 'Eu1.167 Mo2 Na0.5 O8' _chemical_formula_analytical 'Eu1.167 Mo2 Na0.5 O8' _chemical_formula_iupac 'Eu1.167 Mo2 Na0.5 O8' _chemical_formula_sum 'Eu1.167 Mo2 Na0.5 O8' _chemical_formula_weight 508.7 _chemical_compound_source synthetic #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name I2/b(\a\b0)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,x2+1/2,-x3,x4 5 x1+1/2,x2+1/2,x3+1/2,x4 6 -x1+1/2,-x2,x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4 8 x1+1/2,x2,-x3+1/2,x4 _cell_length_a 5.23935(16) _cell_length_b 5.23955(17) _cell_length_c 11.5155(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.058(2) _cell_volume 316.122(5) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.57525 -1.19392 0.00000 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.342(5) _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_F_000 454 _exptl_absorpt_coefficient_mu 6.47 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source synchrotron _diffrn_source_type synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6692 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type MAR345 _diffrn_detector_type IP _pd_meas_number_of_points 7875 _pd_meas_2theta_range_min 3.002 _pd_meas_2theta_range_max 34.498 _pd_meas_2theta_range_inc 0.004 #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '16 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0284 _pd_proc_ls_prof_wR_factor 0.0375 _pd_proc_ls_prof_wR_expected 0.0277 _refine_ls_R_factor_gt 0.0214 _refine_ls_wR_factor_gt 0.0334 _refine_ls_R_factor_all 0.0231 _refine_ls_wR_factor_ref 0.0341 _refine_ls_number_parameters 64 _refine_ls_number_restraints 4 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment none _refine_ls_shift/su_max 0.0095 _refine_ls_shift/su_mean 0.0007 _refine_ls_extinction_method none _refine_ls_extinction_coef none _pd_proc_2theta_range_min 3.002 _pd_proc_2theta_range_max 34.498 _pd_proc_2theta_range_inc 0.004 _pd_proc_wavelength 0.6692 _pd_proc_info_excluded_regions none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list Na 0.033 0.023 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 11.000 10.568 9.760 9.027 8.335 7.618 6.881 6.156 5.471 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 4.848 4.293 3.811 3.398 3.048 2.754 2.509 2.305 2.137 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.997 1.881 1.784 1.703 1.634 1.575 1.524 1.479 1.438 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.401 1.367 1.334 1.304 1.275 1.247 1.219 1.191 1.164 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 1.137 1.110 1.084 1.058 1.032 1.006 0.981 0.956 0.931 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.907 0.883 0.859 0.836 0.813 0.791 0.769 0.747 0.726 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.705 0.685 0.665 0.646 0.627 0.609 0.591 0.574 0.557 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.540 0.524 0.509 0.494 0.479 0.465 0.451 0.438 0.425 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.413 0.401 0.389 0.377 0.366 0.355 0.345 0.335 0.325 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.315 0.306 0.297 0.289 0.280 0.272 0.264 0.257 0.249 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.242 0.235 0.229 0.222 0.216 0.210 0.204 0.199 0.193 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.188 0.183 0.178 0.173 0.169 0.164 0.160 0.156 0.152 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.148 0.144 0.140 0.137 0.133 0.130 0.126 0.123 0.120 ; Eu -0.143 3.346 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 63.000 61.552 58.521 55.228 51.847 48.444 45.176 42.160 39.433 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 36.980 34.761 32.737 30.877 29.161 27.576 26.117 24.781 23.562 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 22.459 21.462 20.565 19.760 19.035 18.382 17.789 17.248 16.747 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 16.281 15.841 15.423 15.020 14.629 14.245 13.867 13.494 13.127 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 12.763 12.401 12.044 11.691 11.345 10.990 10.648 10.319 10.002 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 9.697 9.404 9.123 8.853 8.595 8.348 8.106 7.876 7.659 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 7.453 7.258 7.074 6.900 6.735 6.581 6.435 6.303 6.178 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 6.058 5.945 5.838 5.736 5.639 5.547 5.460 5.378 5.308 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 5.240 5.174 5.109 5.046 4.984 4.923 4.864 4.806 4.750 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 4.695 4.641 4.588 4.536 4.485 4.435 4.386 4.338 4.291 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 4.245 4.199 4.154 4.109 4.066 4.022 3.980 3.937 3.895 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 3.853 3.812 3.771 3.730 3.689 3.648 3.607 3.567 3.526 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 3.485 3.443 3.402 3.360 3.318 3.276 3.233 3.190 3.146 ; Mo -2.138 0.628 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 42.000 41.003 38.656 35.907 33.195 30.665 28.382 26.368 24.620 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 23.109 21.796 20.638 19.595 18.635 17.732 16.870 16.036 15.230 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 14.448 13.693 12.968 12.276 11.621 11.005 10.430 9.896 9.404 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 8.953 8.542 8.169 7.831 7.526 7.251 7.003 6.780 6.579 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 6.397 6.232 6.080 5.943 5.813 5.706 5.600 5.497 5.396 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 5.297 5.199 5.104 5.010 4.918 4.827 4.742 4.657 4.572 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 4.488 4.403 4.319 4.236 4.153 4.070 3.988 3.905 3.824 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 3.743 3.664 3.586 3.510 3.435 3.361 3.288 3.217 3.145 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 3.076 3.008 2.941 2.877 2.814 2.754 2.694 2.637 2.581 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 2.527 2.474 2.423 2.373 2.325 2.279 2.234 2.190 2.148 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 2.107 2.067 2.029 1.992 1.956 1.921 1.888 1.856 1.825 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 1.795 1.766 1.738 1.711 1.686 1.661 1.637 1.614 1.592 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 1.571 1.550 1.531 1.512 1.494 1.477 1.460 1.444 1.429 ; O 0.010 0.005 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.245 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.629 2.338 2.115 1.946 1.816 1.714 1.634 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.259 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.107 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.792 0.761 0.731 0.702 0.674 0.647 0.620 0.595 0.570 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.547 0.524 0.503 0.482 0.462 0.443 0.425 0.407 0.391 stol 2.70 2.75 2.80 2.85 2.90 2.95 3.00 3.05 3.10 f 0.375 0.359 0.345 0.331 0.317 0.304 0.292 0.281 0.270 stol 3.15 3.20 3.25 3.30 3.35 3.40 3.45 3.50 3.55 f 0.259 0.249 0.239 0.230 0.221 0.212 0.204 0.196 0.189 stol 3.60 3.65 3.70 3.75 3.80 3.85 3.90 3.95 4.00 f 0.182 0.175 0.168 0.162 0.156 0.150 0.145 0.139 0.134 stol 4.05 4.10 4.15 4.20 4.25 4.30 4.35 4.40 4.45 f 0.129 0.124 0.120 0.115 0.111 0.107 0.103 0.100 0.096 stol 4.50 4.55 4.60 4.65 4.70 4.75 4.80 4.85 4.90 f 0.093 0.090 0.087 0.084 0.081 0.078 0.076 0.074 0.071 stol 4.95 5.00 5.05 5.10 5.15 5.20 5.25 5.30 5.35 f 0.069 0.067 0.065 0.063 0.061 0.060 0.058 0.056 0.055 stol 5.40 5.45 5.50 5.55 5.60 5.65 5.70 5.75 5.80 f 0.053 0.052 0.050 0.049 0.048 0.046 0.045 0.044 0.042 ; _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.5 0.25 0.87231(19) Uiso 0.0091(2) 4 0.3208(3) d . . . Na1 Na 0.5 0.25 0.87231(19) Uiso 0.0091(2) 8 0.1249(4) d . . . Eu2 Eu 0.5 0.25 0.87231(19) Uiso 0.0091(2) 8 0.13129(14) d . . . Mo Mo 0.5 0.25 0.3752(2) Uiso 0.0122(3) 4 1 d . . . O1 O 0.3263(7) 0.0004(8) 0.3013(3) Uiso 0.0037(11) 8 1 d . . . O2 O 0.7652(8) 0.3801(6) 0.0288(4) Uiso 0.0037(11) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 ? ? ? ? ? ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.57525 -1.19392 0.00000 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin ? ? ? ? loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Eu1 0.5 0.3208(3) Na1 0.27714(7) 0.1249(4) Eu2 0.1491(3) 0.13129(14) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Eu1 x 1 0 -0.0029(4) Eu1 y 1 0 -0.0006(3) Eu1 z 1 -0.0036(3) 0 Na1 x 1 0 -0.0029(4) Na1 y 1 0 -0.0006(3) Na1 z 1 -0.0036(3) 0 Eu2 x 1 0 -0.0029(4) Eu2 y 1 0 -0.0006(3) Eu2 z 1 -0.0036(3) 0 Mo x 1 0 0.0051(5) Mo y 1 0 0.0076(4) Mo z 1 -0.0043(3) 0 O1 x 1 -0.0069(18) 0.0015(17) O1 y 1 -0.0173(17) -0.0010(17) O1 z 1 -0.0005(8) 0.0000(9) O2 x 1 0.0032(17) -0.014(2) O2 y 1 0.0165(14) 0.0049(17) O2 z 1 0.0133(9) 0.0017(8) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w ? ? ? ? ? ? loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Eu1 O1 . 5_555 2.368(10) 2.320(10) 2.386(10) yes Eu1 O1 . 6_555 2.366(10) 2.315(10) 2.386(10) yes Eu1 O1 . 3_656 2.559(10) 2.542(10) 2.577(10) yes Eu1 O1 . 4_556 2.560(10) 2.542(10) 2.578(10) yes Eu1 O2 . 1_556 2.224(11) 2.195(11) 2.286(11) yes Eu1 O2 . 2_656 2.224(11) 2.195(11) 2.279(11) yes Eu1 O2 . 3_666 2.517(10) 2.492(10) 2.560(11) yes Eu1 O2 . 4_546 2.517(10) 2.492(10) 2.567(11) yes Na1 O1 . 5_555 2.284(10) 2.256(10) 2.314(10) yes Na1 O1 . 6_555 2.350(10) 2.323(10) 2.373(10) yes Na1 O1 . 3_656 2.581(10) 2.578(10) 2.582(10) yes Na1 O1 . 4_556 2.539(10) 2.538(10) 2.542(10) yes Na1 O2 . 1_556 2.336(11) 2.271(11) 2.404(11) yes Na1 O2 . 2_656 2.353(11) 2.288(11) 2.419(11) yes Na1 O2 . 3_666 2.625(10) 2.569(11) 2.684(10) yes Na1 O2 . 4_546 2.612(10) 2.560(10) 2.668(11) yes Eu2 O1 . 5_555 2.234(10) 2.223(10) 2.252(10) yes Eu2 O1 . 6_555 2.288(10) 2.259(10) 2.318(10) yes Eu2 O1 . 3_656 2.579(10) 2.574(10) 2.582(10) yes Eu2 O1 . 4_556 2.543(10) 2.539(10) 2.549(11) yes Eu2 O2 . 1_556 2.477(11) 2.415(11) 2.529(11) yes Eu2 O2 . 2_656 2.487(11) 2.430(11) 2.535(11) yes Eu2 O2 . 3_666 2.743(10) 2.694(10) 2.783(9) yes Eu2 O2 . 4_546 2.728(11) 2.677(11) 2.772(10) yes Mo O1 . . 1.806(10) 1.766(10) 1.845(10) yes Mo O1 . 2_655 1.806(10) 1.766(10) 1.845(10) yes Mo O2 . 7_655 1.794(11) 1.714(10) 1.874(11) yes Mo O2 . 8_455 1.794(11) 1.714(10) 1.874(11) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Eu1 O1 5_555 . 6_555 138.0(4) 137.9(4) 138.1(4) yes O1 Eu1 O1 5_555 . 3_656 74.3(3) 74.1(3) 74.8(3) yes O1 Eu1 O1 5_555 . 4_556 72.6(3) 71.5(3) 73.4(3) yes O1 Eu1 O2 5_555 . 1_556 69.7(4) 69.2(4) 70.9(4) yes O1 Eu1 O2 5_555 . 2_656 151.1(4) 149.8(4) 151.8(4) yes O1 Eu1 O2 5_555 . 3_666 96.4(3) 96.2(3) 96.8(3) yes O1 Eu1 O2 5_555 . 4_546 99.9(4) 97.3(4) 102.7(4) yes O1 Eu1 O1 6_555 . 3_656 72.6(3) 71.6(3) 73.4(3) yes O1 Eu1 O1 6_555 . 4_556 74.3(3) 74.1(3) 74.8(3) yes O1 Eu1 O2 6_555 . 1_556 151.1(4) 149.8(4) 151.8(4) yes O1 Eu1 O2 6_555 . 2_656 69.7(4) 69.2(4) 71.0(4) yes O1 Eu1 O2 6_555 . 3_666 99.7(4) 97.3(4) 102.6(4) yes O1 Eu1 O2 6_555 . 4_546 96.4(3) 96.2(3) 96.7(3) yes O1 Eu1 O1 3_656 . 4_556 75.0(3) 74.5(3) 75.8(3) yes O1 Eu1 O2 3_656 . 1_556 119.5(4) 118.4(4) 122.0(4) yes O1 Eu1 O2 3_656 . 2_656 132.6(3) 131.6(3) 133.0(3) yes O1 Eu1 O2 3_656 . 3_666 150.5(3) 149.4(3) 153.4(3) yes O1 Eu1 O2 3_656 . 4_546 75.7(3) 74.3(3) 77.9(3) yes O1 Eu1 O2 4_556 . 1_556 132.5(3) 131.5(3) 133.0(3) yes O1 Eu1 O2 4_556 . 2_656 119.6(4) 118.4(4) 122.2(4) yes O1 Eu1 O2 4_556 . 3_666 75.6(3) 74.3(3) 77.8(3) yes O1 Eu1 O2 4_556 . 4_546 150.6(3) 149.4(3) 153.7(3) yes O2 Eu1 O2 1_556 . 2_656 85.0(4) 83.6(4) 85.8(4) yes O2 Eu1 O2 1_556 . 3_666 81.1(4) 76.3(4) 83.3(4) yes O2 Eu1 O2 1_556 . 4_546 65.0(3) 64.3(3) 65.8(3) yes O2 Eu1 O2 2_656 . 3_666 65.1(3) 64.4(3) 65.8(3) yes O2 Eu1 O2 2_656 . 4_546 80.9(4) 75.9(4) 83.3(4) yes O2 Eu1 O2 3_666 . 4_546 133.7(4) 131.9(3) 134.8(4) yes O1 Na1 O1 5_555 . 6_555 138.3(4) 138.1(4) 138.5(4) yes O1 Na1 O1 5_555 . 3_656 75.2(3) 74.7(3) 75.7(3) yes O1 Na1 O1 5_555 . 4_556 73.4(3) 73.3(3) 73.4(3) yes O1 Na1 O2 5_555 . 1_556 71.6(4) 71.0(4) 72.2(4) yes O1 Na1 O2 5_555 . 2_656 151.4(4) 150.9(4) 151.7(4) yes O1 Na1 O2 5_555 . 3_666 97.0(4) 96.6(4) 97.4(4) yes O1 Na1 O2 5_555 . 4_546 97.2(4) 97.1(4) 97.4(4) yes O1 Na1 O1 6_555 . 3_656 71.2(3) 71.0(3) 71.5(3) yes O1 Na1 O1 6_555 . 4_556 75.4(3) 74.9(3) 75.9(3) yes O1 Na1 O2 6_555 . 1_556 149.1(4) 148.6(4) 149.7(4) yes O1 Na1 O2 6_555 . 2_656 69.7(4) 69.3(4) 70.1(4) yes O1 Na1 O2 6_555 . 3_666 103.3(4) 102.7(4) 103.5(4) yes O1 Na1 O2 6_555 . 4_546 97.1(3) 96.8(3) 97.4(3) yes O1 Na1 O1 3_656 . 4_556 76.7(3) 75.8(3) 77.8(3) yes O1 Na1 O2 3_656 . 1_556 123.5(4) 122.3(4) 124.5(4) yes O1 Na1 O2 3_656 . 2_656 130.7(3) 129.9(3) 131.4(3) yes O1 Na1 O2 3_656 . 3_666 155.4(3) 153.7(3) 156.9(3) yes O1 Na1 O2 3_656 . 4_546 74.7(3) 74.3(3) 75.2(3) yes O1 Na1 O2 4_556 . 1_556 131.7(3) 130.9(3) 132.4(3) yes O1 Na1 O2 4_556 . 2_656 119.7(4) 118.8(4) 120.8(4) yes O1 Na1 O2 4_556 . 3_666 78.7(3) 78.0(3) 79.2(3) yes O1 Na1 O2 4_556 . 4_546 151.4(3) 150.1(3) 152.8(3) yes O2 Na1 O2 1_556 . 2_656 82.0(4) 80.5(4) 83.6(4) yes O2 Na1 O2 1_556 . 3_666 73.7(4) 71.9(4) 75.9(4) yes O2 Na1 O2 1_556 . 4_546 65.8(3) 65.8(3) 65.9(3) yes O2 Na1 O2 2_656 . 3_666 64.2(3) 64.1(3) 64.3(3) yes O2 Na1 O2 2_656 . 4_546 81.5(4) 79.7(4) 82.9(4) yes O2 Na1 O2 3_666 . 4_546 129.9(3) 127.8(3) 131.9(3) yes O1 Eu2 O1 5_555 . 6_555 138.7(4) 138.5(4) 138.9(4) yes O1 Eu2 O1 5_555 . 3_656 76.2(3) 75.8(3) 76.7(3) yes O1 Eu2 O1 5_555 . 4_556 73.0(3) 72.6(3) 73.3(3) yes O1 Eu2 O2 5_555 . 1_556 72.4(4) 72.2(4) 72.5(4) yes O1 Eu2 O2 5_555 . 2_656 150.2(4) 149.5(4) 150.8(4) yes O1 Eu2 O2 5_555 . 3_666 97.8(3) 97.5(4) 98.0(3) yes O1 Eu2 O2 5_555 . 4_546 98.2(4) 97.5(4) 99.1(4) yes O1 Eu2 O1 6_555 . 3_656 71.1(3) 71.0(3) 71.3(3) yes O1 Eu2 O1 6_555 . 4_556 76.5(3) 76.0(3) 76.8(3) yes O1 Eu2 O2 6_555 . 1_556 148.3(4) 148.2(4) 148.5(4) yes O1 Eu2 O2 6_555 . 2_656 70.8(4) 70.2(4) 71.4(4) yes O1 Eu2 O2 6_555 . 3_666 103.1(4) 102.4(4) 103.5(4) yes O1 Eu2 O2 6_555 . 4_546 97.7(3) 97.5(3) 98.0(3) yes O1 Eu2 O1 3_656 . 4_556 78.8(3) 77.9(3) 79.6(3) yes O1 Eu2 O2 3_656 . 1_556 125.1(4) 124.7(4) 125.3(3) yes O1 Eu2 O2 3_656 . 2_656 129.2(3) 128.8(3) 129.8(3) yes O1 Eu2 O2 3_656 . 3_666 158.0(3) 157.1(3) 158.5(3) yes O1 Eu2 O2 3_656 . 4_546 76.1(3) 75.3(3) 76.9(3) yes O1 Eu2 O2 4_556 . 1_556 130.0(3) 129.3(3) 130.8(3) yes O1 Eu2 O2 4_556 . 2_656 122.2(4) 121.0(4) 123.4(3) yes O1 Eu2 O2 4_556 . 3_666 79.2(3) 79.0(3) 79.3(3) yes O1 Eu2 O2 4_556 . 4_546 154.8(3) 153.1(3) 156.3(3) yes O2 Eu2 O2 1_556 . 2_656 79.0(4) 78.0(4) 80.2(4) yes O2 Eu2 O2 1_556 . 3_666 71.0(3) 70.8(3) 71.7(4) yes O2 Eu2 O2 1_556 . 4_546 65.4(3) 65.1(3) 65.7(3) yes O2 Eu2 O2 2_656 . 3_666 64.2(3) 64.1(3) 64.3(3) yes O2 Eu2 O2 2_656 . 4_546 77.1(3) 74.9(3) 79.4(4) yes O2 Eu2 O2 3_666 . 4_546 125.9(3) 124.6(3) 127.5(3) yes O1 Mo O1 . . 2_655 123.8(5) 120.2(5) 127.4(5) yes O1 Mo O2 . . 5_445 65.8(4) 61.9(4) 69.7(4) yes O1 Mo O2 . . 6_665 170.1(4) 166.8(4) 173.3(4) yes O1 Mo O2 . . 7_655 111.0(5) 107.9(5) 114.2(5) yes O1 Mo O2 . . 8_455 102.6(5) 101.2(5) 103.7(5) yes O1 Mo O2 2_655 . 5_445 170.1(4) 166.8(4) 173.3(4) yes O1 Mo O2 2_655 . 6_665 65.8(4) 61.9(4) 69.7(4) yes O1 Mo O2 2_655 . 7_655 102.6(5) 101.2(5) 103.7(5) yes O1 Mo O2 2_655 . 8_455 111.1(5) 107.9(5) 114.2(5) yes O2 Mo O2 7_655 . 8_455 103.7(5) 95.1(5) 112.2(5) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #=======================================================================