# Supplementary Material (ESI) for Chemical Science # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1475 loop_ _publ_author_name 'Smeekens, Sylvia' 'Heylen, Steven' 'Villani, Kenneth' 'Houthoofd, Kristof' 'Godard, Eric' 'Tromp, Moniek' 'Seo, Maria' 'DeMarco, Michael' 'Kirschhock, Christine' 'Martens, Johan' _publ_contact_author_name 'Martens, Johan' _publ_contact_author_email johan.martens@biw.kuleuven.be _publ_section_title ; Reversible NOx storage over Ru/Na-Y zeolite ; # Attachment '- ADSHREV.cif' data_ADSHREV2_publ _database_code_depnum_ccdc_archive 'CCDC 795157' #TrackingRef '- ADSHREV.cif' _pd_block_id 2010-08-06T09:28|ADSHREV2|ceak|stadip _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2010-08-06T09:28 _audit_author_name ceak _audit_update_record ; 2010-08-06T09:28 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 0.92 _refine_ls_shift/su_mean 0.07 _computing_structure_refinement GSAS _refine_ls_number_parameters 57 _refine_ls_goodness_of_fit_all 0.93 _refine_ls_number_restraints 0 _refine_ls_matrix_type full _pd_phase_name 'Ru1% NaY adsorbed NOx with H2' _cell_length_a 24.60508(8) _cell_length_b 24.60508 _cell_length_c 24.60508 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 14896.16(14) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O O1 0.89306(10) 0.10694(10) 0.0 1.0 Uiso 0.0017(5) 96 O O2 0.96580(18) 0.07523(12) 0.07523(12) 1.0 Uiso 0.0017(5) 96 O O3 0.99602(13) 0.14239(14) 0.99602(13) 1.0 Uiso 0.0017(5) 96 O O4 0.92629(16) 0.17841(12) 0.07159(12) 1.0 Uiso 0.0017(5) 96 Si T1 0.94578(6) 0.12757(6) 0.03571(6) 1.0 Uiso 0.00133(26) 192 O ow1 0.3087(8) 0.3087(8) 0.5405(17) 0.1773(21) Uiso 0.096(8) 96 Na Sii' 0.17289(26) 0.17289(26) 0.17289(26) 0.507(10) Uiso 0.101(7) 32 Na SI' 0.07344(29) 0.07344(29) 0.07344(29) 0.469(10) Uiso 0.055(6) 32 Na siii 0.375 0.375 0.5098(12) 0.1773(21) Uiso 0.101(14) 48 Na sV 0.5 0.5 0.5 0.532(6) Uiso 0.056(6) 16 Ru ru 0.0 0.0 0.0 0.0639(27) Uiso 0.071(28) 16 O ow2 0.3171(12) 0.3171(12) 0.2274(21) 0.185(11) Uiso 0.089(18) 96 N n1 0.247(7) 0.398(11) 0.454(10) 0.0212(21) Uiso 0.025 192 N n2 0.299(9) 0.346(5) 0.437(10) 0.0219(12) Uiso 0.025 192 N on1 0.270(5) 0.438(6) 0.456(8) 0.0219(12) Uiso 0.025 192 N on2 0.345(10) 0.363(6) 0.432(7) 0.0219(12) Uiso 0.025 192 N on3 0.282(6) 0.300(9) 0.432(5) 0.0219(12) Uiso 0.025 192 O ow3 0.375 0.375 0.4221(18) 0.1780(12) Uiso 0.09(4) 48 O ow4 0.375 0.375 0.6000(15) 0.170(9) Uiso 0.085(25) 48 O ow5 0.2457(11) 0.2457(11) 0.5903(15) 0.1774(21) Uiso 0.090(8) 96 O ow6 0.4405(9) 0.5595(9) 0.5 0.1774(21) Uiso 0.090(8) 96 Na SII 0.251(4) 0.251(4) 0.251(4) 0.0353(21) Uiso 0.090(8) 32 _chemical_formula_sum 'N0.11 Na0.26 O2.45 Ru0.01 Si' _chemical_formula_weight 74.94 _cell_formula_units_Z 192 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source O 469.58 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C Si 192.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Na 49.389 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 International_Tables_Vol_C Ru 1.022 0.000 0.000 19.2674 0.80852 12.9182 8.43467 4.86337 24.7997 1.56756 94.2928 5.37874 International_Tables_Vol_C N 20.869 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_wavelength 1.5405 _diffrn_radiation_type Cu_K\a~1~ _pd_proc_ls_prof_R_factor 0.0342 _pd_proc_ls_prof_wR_factor 0.0486 _pd_proc_ls_prof_wR_expected 0.0442 _refine_ls_R_Fsqd_factor 0.09816 _pd_proc_ls_background_function ; GSAS Background function number 1 with 20 terms. Shifted Chebyshev function of 1st kind 1: 263.659 2: -132.615 3: 22.6845 4: 24.5332 5: -17.5921 6: -31.2151 7: 43.6860 8: -14.6541 9: -1.82601 10: 10.9365 11: -12.5844 12: -1.62933 13: 9.25131 14: -15.1842 15: 0.557432 16: 7.62129 17: -2.06372 18: 1.86382 19: 7.24730 20: 1.59525 ; _pd_spec_mounting ;sealed glass capillary 1mm outer diameter packing density 50% ; _pd_spec_mount_mode transmission _pd_spec_shape cylinder _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 3.0000 Correction is not refined. ; _exptl_absorpt_correction_T_min 0.00381 _exptl_absorpt_correction_T_max 0.03700 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 9.816 #2(GV) = 32.491 #3(GW) = 1.438 #4(GP) = 3.633 #5(LX) = 2.885 #6(LY) = 1.756 #7(S/L) = 0.0266 #8(H/L) = 0.0274 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.054 #15(L22) = 0.138 #16(L33) = -0.161 #17(L12) = -0.082 #18(L13) = 0.008 #19(L23) = 0.081 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2010-08-06T09:28:53 _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 3.41 _pd_meas_2theta_range_max 95.0 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 3.39792 _pd_proc_2theta_range_max 94.98792 _pd_proc_2theta_range_inc 0.01 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 1 o 1382589.4 1373154.3 180.00 14.20575 100.00 2 2 0 o 264332.00 260189.44 0.00 8.69921 11.68 3 1 1 o 118604.48 119938.63 0.00 7.41871 7.99 2 2 2 o 11187.445 10754.289 0.00 7.10287 0.23 4 0 0 o 40595.34 34839.734 180.00 6.15127 0.50 3 3 1 o 621576.6 630092.8 180.00 5.64479 26.88 4 2 2 o 17030.764 16207.318 0.00 5.02249 0.61 5 1 1 o 255227.61 252875.28 0.00 4.73525 8.48 3 3 3 o 64255.17 63677.49 0.00 4.73525 0.72 4 4 0 o 627228.4 597319.8 180.00 4.34960 9.17 4 4 2 o 10676.085 10470.126 180.00 4.10085 0.28 5 3 1 o 4101.588 3591.914 0.00 4.15902 0.23 6 2 0 o 109159.76 105059.59 0.00 3.89040 2.73 5 3 3 o 877998.6 872803.1 180.00 3.75224 20.73 6 2 2 o 16585.871 15232.650 0.00 3.70936 0.38 4 4 4 o 77614.30 71672.70 180.00 3.55144 0.57 7 1 1 o 7961.906 8227.182 180.00 3.44540 0.17 5 5 1 o 144841.67 149594.80 0.00 3.44540 3.04 6 4 2 o 299289.44 294806.78 180.00 3.28799 11.67 5 5 3 o 10968.317 10682.683 180.00 3.20331 0.20 7 3 1 o 56833.21 55232.16 0.00 3.20331 2.14 8 0 0 o 20650.693 12569.461 180.00 3.07564 0.09 7 3 3 o 222379.66 208791.58 180.00 3.00599 3.82 6 4 4 o 2626.077 2491.409 180.00 2.98380 0.04 8 2 2 o 198269.22 199133.20 0.00 2.89974 3.25 6 6 0 o 619646.9 623163.6 0.00 2.89974 5.06 6 6 2 o 2006.788 1974.021 0.00 2.82240 0.03 7 5 1 o 54328.63 54188.55 0.00 2.84115 1.71 5 5 5 o 2991939.3 2984181.5 180.00 2.84115 15.67 9 1 1 o 56418.07 55738.55 0.00 2.70076 0.82 8 4 0 o 271118.53 262712.13 0.00 2.75093 4.10 7 5 3 o 47261.43 46857.71 0.00 2.70076 1.39 8 4 2 o 23827.662 23270.939 0.00 2.68463 0.67 6 6 4 o 552509.2 556719.9 180.00 2.62291 7.79 9 3 1 o 156342.75 158206.42 0.00 2.57931 4.28 7 7 1 o 3792.458 3596.323 0.00 2.47290 0.04 8 4 4 o 69320.98 69289.43 0.00 2.51125 0.94 9 3 3 o 950.759 904.032 180.00 2.47290 0.01 7 5 5 o 23968.391 22995.740 180.00 2.47290 0.34 8 6 2 o 26929.551 27120.621 0.00 2.41273 0.71 10 2 0 o 37068.16 37158.87 0.00 2.41273 0.43 7 7 3 o 16647.758 16019.349 0.00 2.37866 0.21 10 2 2 o 17045.570 16752.359 180.00 2.36762 0.20 9 5 1 o 21158.240 20504.016 0.00 2.37866 0.51 6 6 6 o 1057343.3 1043566.8 0.00 2.36762 4.04 8 6 4 o 18464.668 18554.021 180.00 2.28452 0.39 9 5 3 o 15148.684 15040.277 180.00 2.29444 0.30 11 1 1 o 79574.24 80255.80 180.00 2.21857 0.89 10 4 2 o 467.135 464.639 0.00 2.24613 0.01 7 7 5 o 85383.19 86262.98 0.00 2.21857 0.89 8 8 0 o 763459.1 779626.9 0.00 2.17480 3.68 8 8 2 o 3162.710 2927.732 180.00 2.14160 0.03 11 3 1 o 49810.27 48265.34 180.00 2.14976 0.99 9 7 1 o 16218.581 15782.628 0.00 2.14976 0.30 9 5 5 o 7883.169 7674.750 180.00 2.14976 0.08 10 4 4 o 14699.570 13602.644 0.00 2.14160 0.14 12 0 0 o 187698.53 175610.56 180.00 2.05042 0.46 8 6 6 o 2957.958 2995.686 0.00 2.10987 0.03 9 7 3 o 51328.37 50171.12 180.00 2.08698 0.96 11 3 3 o 253735.70 251862.00 0.00 2.08698 2.23 10 6 0 o 72296.48 73882.20 0.00 2.10987 0.71 8 8 4 o 262347.94 248715.73 180.00 2.05042 2.36 10 6 2 o 11189.457 11340.618 180.00 2.07951 0.20 7 7 7 o 50190.54 46569.44 0.00 2.02939 0.14 12 2 2 o 1910.988 1813.560 180.00 1.99574 0.02 11 5 1 o 12066.240 11162.248 0.00 2.02939 0.22 10 6 4 o 8371.099 8161.130 0.00 1.99574 0.14 9 7 5 o 45297.14 44761.68 180.00 1.97633 0.76 11 5 3 o 278.942 276.234 180.00 1.97633 0.00 12 4 0 o 6290.609 5795.040 180.00 1.94520 0.05 9 9 1 o 30657.766 30931.377 180.00 1.92722 0.22 8 8 6 o 137125.33 137501.25 0.00 1.92133 1.04 12 4 2 o 25322.066 25429.941 0.00 1.92133 0.38 13 1 1 o 3313.388 3124.144 180.00 1.88160 0.02 9 9 3 o 18204.217 17184.619 0.00 1.88160 0.14 10 8 2 o 193387.92 198565.19 0.00 1.89832 2.92 11 5 5 o 247.653 219.879 0.00 1.88160 0.00 11 7 1 o 2160.061 2064.480 0.00 1.88160 0.03 10 6 6 o 1628.776 1366.812 180.00 1.87612 0.01 12 4 4 o 28084.170 27477.434 0.00 1.85468 0.21 13 3 1 o 53188.32 53659.70 180.00 1.83907 0.75 10 8 4 o 36877.28 37224.39 180.00 1.83395 0.50 11 7 3 o 17036.920 17244.787 0.00 1.83907 0.24 9 7 7 o 118642.31 120581.61 0.00 1.83907 0.82 9 9 5 o 322328.66 321842.16 0.00 1.79930 2.09 12 6 2 o 30568.521 29467.717 180.00 1.81391 0.42 13 3 3 o 14776.219 14772.984 0.00 1.79930 0.10 8 8 8 o 209413.56 208340.17 0.00 1.77572 0.44 14 2 0 o 136121.75 135421.59 180.00 1.73984 0.83 11 7 5 o 118857.17 117955.80 180.00 1.76201 1.48 13 5 1 o 31113.861 30894.359 180.00 1.76201 0.39 12 6 4 o 11485.400 11270.489 180.00 1.75751 0.14 14 2 2 o 17749.762 17040.813 0.00 1.72270 0.10 10 8 6 o 11856.271 11846.711 0.00 1.73984 0.14 10 10 2 o 8525.201 8192.695 0.00 1.72270 0.05 10 10 0 o 997148.6 998792.4 180.00 1.73984 2.98 13 5 3 o 1006.898 961.412 180.00 1.72694 0.02 11 9 1 o 21259.563 20526.049 180.00 1.72694 0.25 11 9 3 o 474630.1 477624.7 180.00 1.69388 5.17 9 9 7 o 2049.595 2061.256 0.00 1.69388 0.01 10 10 4 o 654.353 621.600 180.00 1.67416 0.00 12 8 0 o 11096.272 10567.970 0.00 1.70606 0.06 12 8 2 o 59049.46 59601.84 180.00 1.68988 0.63 14 4 2 o 13975.672 13344.466 180.00 1.67416 0.15 12 6 6 o 43096.34 41298.38 180.00 1.67416 0.24 15 1 1 o 782.882 761.439 180.00 1.63310 0.00 13 7 1 o 2592.607 2582.942 180.00 1.66266 0.03 13 5 5 o 1618.579 1604.635 0.00 1.66266 0.01 11 7 7 o 110878.66 110592.97 180.00 1.66266 0.58 12 8 4 o 98976.08 95547.64 180.00 1.64400 0.99 11 9 5 o 10468.164 10268.700 0.00 1.63310 0.10 13 7 3 o 13562.112 13358.782 0.00 1.63310 0.13 14 4 4 o 89050.21 89245.09 0.00 1.62951 0.43 15 3 1 o 45019.31 43572.25 0.00 1.60506 0.42 10 8 8 o 26850.969 27183.619 0.00 1.62951 0.13 10 10 6 o 8034.338 7942.859 180.00 1.60165 0.04 14 6 2 o 151912.02 152295.94 0.00 1.60165 1.34 14 6 0 o 416.397 322.311 180.00 1.61540 0.00 15 3 3 o 45718.61 45402.02 180.00 1.57842 0.20 11 11 1 o 910337.8 905932.8 0.00 1.57842 3.95 16 0 0 o 942220.9 935349.6 0.00 1.53782 0.90 9 9 9 o 293009.53 292147.44 0.00 1.57842 0.42 13 7 5 o 25561.748 25486.494 0.00 1.57842 0.22 12 8 6 o 0.012 0.001 0.00 1.57518 0.00 11 11 3 o 9004.659 8752.307 0.00 1.55306 0.04 12 10 2 o 131.299 129.552 0.00 1.56242 0.00 14 6 4 o 70955.45 70143.86 0.00 1.56242 0.60 11 9 7 o 83095.61 80769.11 0.00 1.55306 0.66 15 5 1 o 14280.349 13884.371 0.00 1.55306 0.11 13 9 1 o 8654.576 8401.486 180.00 1.55306 0.07 16 2 2 o 350.275 351.780 180.00 1.51434 0.00 15 5 3 o 157815.36 160247.22 0.00 1.52889 1.19 12 10 4 o 4447.500 4471.191 180.00 1.52594 0.03 11 11 5 o 619318.6 620334.7 180.00 1.50581 2.17 10 10 8 o 256746.02 257567.66 0.00 1.51434 0.93 13 9 3 o 47729.34 48498.52 180.00 1.52889 0.37 14 8 2 o 7780.187 7814.076 180.00 1.51434 0.06 16 4 0 o 52559.63 52725.23 0.00 1.49190 0.18 13 7 7 o 39740.13 39752.23 180.00 1.50581 0.14 16 4 2 o 30085.428 30024.584 180.00 1.48105 0.19 14 6 6 o 996.989 1008.485 0.00 1.50299 0.00 13 9 5 o 28325.277 28369.521 180.00 1.48374 0.19 12 10 6 o 218771.52 215843.19 180.00 1.47043 1.38 12 8 8 o 538533.0 541966.4 0.00 1.49190 1.82 15 5 5 o 133278.39 133589.58 180.00 1.48374 0.44 17 1 1 o 80506.39 76334.28 180.00 1.44238 0.23 14 8 4 o 2943.160 2940.289 0.00 1.48105 0.02 15 7 1 o 23811.344 23903.305 180.00 1.48374 0.16 11 11 7 o 3916.990 3700.720 180.00 1.44238 0.01 15 7 3 o 46360.00 44932.20 0.00 1.46262 0.29 16 4 4 o 11639.464 11397.981 180.00 1.44987 0.03 11 9 9 o 57377.07 55630.11 0.00 1.46262 0.18 12 12 2 o 2775.327 2644.463 0.00 1.43990 0.01 12 12 0 o 1381437.3 1355706.9 0.00 1.44987 2.04 17 3 1 o 25371.662 24667.090 180.00 1.42295 0.13 13 11 1 o 58348.07 54904.75 0.00 1.44238 0.34 13 11 3 o 10070.784 9802.386 0.00 1.42295 0.06 16 6 2 o 12249.090 12030.151 0.00 1.43014 0.07 12 12 4 o 631.926 516.460 0.00 1.41120 0.00 14 8 6 o 284188.03 279245.75 180.00 1.43014 1.56 13 9 7 o 939.011 918.558 180.00 1.42295 0.00 17 3 3 o 30625.424 27345.822 180.00 1.40429 0.07 15 7 5 o 4248.880 4154.523 0.00 1.42295 0.02 14 10 2 o 16383.570 15677.204 180.00 1.42057 0.08 10 10 10 o 6573.692 6275.688 180.00 1.42057 0.01 14 10 0 o 14378.768 14173.026 180.00 1.43014 0.04 12 10 8 o 368.657 323.867 180.00 1.40200 0.00 16 6 4 o 424.115 372.123 180.00 1.40200 0.00 13 11 5 o 8878.890 8803.234 180.00 1.38634 0.04 14 10 4 o 26497.479 25667.041 0.00 1.39299 0.12 15 9 1 o 13830.822 12393.058 180.00 1.40429 0.07 12 12 6 o 14023.628 13700.698 0.00 1.36695 0.03 15 9 3 o 8517.784 8490.918 180.00 1.38634 0.04 17 5 1 o 8763.521 8717.235 180.00 1.38634 0.04 18 2 0 o 716.131 700.984 180.00 1.35859 0.00 11 11 9 o 9480.165 9267.192 0.00 1.36906 0.02 17 5 3 o 2672.975 2617.138 180.00 1.36906 0.01 18 2 2 o 39689.71 38388.45 180.00 1.35038 0.07 16 8 0 o 5200.873 4541.380 180.00 1.37547 0.01 15 7 7 o 24019.379 23606.262 180.00 1.36906 0.05 16 8 2 o 70303.16 68902.61 0.00 1.36695 0.28 14 10 6 o 935.251 905.972 0.00 1.35038 0.00 14 8 8 o 0.110 0.099 0.00 1.36695 0.00 16 6 6 o 1439649.0 1413547.4 0.00 1.35859 2.86 15 9 5 o 62172.37 60075.70 180.00 1.35242 0.24 13 9 9 o 110143.26 106428.59 180.00 1.35242 0.21 13 13 1 o 95029.33 94084.16 0.00 1.33636 0.17 13 11 7 o 1747.267 1731.158 0.00 1.33636 0.01 17 5 5 o 718054.4 710891.4 0.00 1.33636 1.26 16 8 4 o 109815.41 105717.32 180.00 1.34232 0.40 18 4 2 o 30184.459 29777.080 0.00 1.32662 0.10 13 13 3 o 111324.21 108327.73 0.00 1.32087 0.18 14 12 2 o 208093.55 205122.30 0.00 1.32662 0.69 12 12 8 o 49298.20 51003.37 180.00 1.31146 0.07 17 7 1 o 1.686 1.466 180.00 1.33636 0.00 19 1 1 o 2058.335 2002.486 0.00 1.29143 0.00 12 10 10 o 145052.39 142771.67 0.00 1.32662 0.24 17 7 3 o 286.584 273.391 180.00 1.32087 0.00 14 12 4 o 3585.828 3617.998 0.00 1.30407 0.01 18 4 4 o 3922.595 3958.332 180.00 1.30407 0.01 15 11 1 o 2592.746 2478.697 0.00 1.32087 0.01 13 13 5 o 15500.298 15036.750 180.00 1.29143 0.02 15 11 3 o 211980.22 207610.33 0.00 1.30590 0.61 15 9 7 o 24518.449 23964.377 0.00 1.30590 0.07 16 8 6 o 34.643 34.968 180.00 1.30407 0.00 14 10 8 o 90952.17 87917.23 180.00 1.29680 0.25 18 6 0 o 100482.70 96997.16 180.00 1.29680 0.14 19 3 1 o 61900.33 64070.24 180.00 1.27743 0.15 18 6 2 o 1656.668 1655.497 180.00 1.28966 0.00 16 10 2 o 53561.90 51714.07 180.00 1.29680 0.14 11 11 11 o 1688750.0 1612611.6 0.00 1.29143 0.73 17 7 5 o 206030.22 196833.25 0.00 1.29143 0.54 15 11 5 o 6970.864 7186.145 180.00 1.27743 0.02 13 11 9 o 123587.78 127095.41 180.00 1.27743 0.29 19 3 3 o 48848.09 47530.59 0.00 1.26388 0.05 14 12 6 o 4628.953 4494.249 0.00 1.26891 0.01 16 10 4 o 6562.528 6978.902 0.00 1.27571 0.01 18 6 4 o 50572.52 48875.36 0.00 1.26891 0.11 20 0 0 o 46021.52 47387.86 180.00 1.23025 0.01 13 13 7 o 41908.46 43736.60 0.00 1.25075 0.04 17 9 1 o 26918.820 27506.887 180.00 1.27743 0.06 17 9 3 o 359693.1 347892.59 180.00 1.26388 0.73 19 5 1 o 14.802 15.683 180.00 1.25075 0.00 12 12 10 o 795.980 846.747 0.00 1.24913 0.00 17 7 7 o 14406.760 15181.440 180.00 1.25075 0.01 16 8 8 o 367561.6 355645.7 0.00 1.25562 0.35 19 5 3 o 373649.3 347047.41 180.00 1.23802 0.59 16 10 6 o 84554.37 81653.81 180.00 1.24274 0.14 14 14 2 o 422.586 414.567 180.00 1.23645 0.00 20 2 2 o 99230.95 90264.30 180.00 1.21813 0.06 15 9 9 o 12903.682 13609.981 0.00 1.25075 0.01 15 11 7 o 78413.91 72515.04 180.00 1.23802 0.12 17 9 5 o 896.689 822.056 0.00 1.23802 0.00 14 14 0 o 166839.80 160728.22 0.00 1.24274 0.07 18 8 2 o 59364.23 57194.95 180.00 1.24274 0.10 18 6 6 o 1955.482 1918.595 0.00 1.23645 0.00 15 13 1 o 155.503 140.874 0.00 1.23802 0.00 15 13 3 o 11467.690 11631.074 0.00 1.22567 0.02 14 12 8 o 20433.002 20869.826 180.00 1.22415 0.03 14 14 4 o 85667.96 77112.34 0.00 1.21813 0.05 14 10 10 o 19108.957 18750.479 180.00 1.23645 0.01 18 8 4 o 37322.05 38146.46 180.00 1.22415 0.05 16 12 2 o 254.585 260.741 180.00 1.22415 0.00 19 5 5 o 4388.782 4151.122 0.00 1.21368 0.00 20 4 0 o 14900.120 14794.469 180.00 1.20636 0.01 16 12 0 o 43109.25 44377.25 180.00 1.23025 0.03 13 13 9 o 21370.395 20440.678 0.00 1.20204 0.01 15 13 5 o 137584.89 131015.41 0.00 1.20204 0.14 16 12 4 o 35005.281 34589.785 180.00 1.20636 0.04 20 4 2 o 7276.947 7751.815 180.00 1.20061 0.01 19 7 1 o 84325.25 79253.44 0.00 1.21368 0.10 13 11 11 o 126941.79 118805.48 180.00 1.21368 0.08 14 14 6 o 782334.7 789188.6 0.00 1.18933 0.31 17 11 1 o 59474.24 55443.50 180.00 1.21368 0.07 21 1 1 o 63171.39 74866.02 0.00 1.16902 0.02 19 7 3 o 120994.18 112831.45 180.00 1.20204 0.12 17 11 3 o 1619.663 1499.889 180.00 1.20204 0.00 16 10 8 o 22083.920 23429.754 0.00 1.20061 0.02 17 9 7 o 55683.30 51520.11 0.00 1.20204 0.06 18 8 6 o 1767.201 2964.486 0.00 1.19493 0.00 20 4 4 o 139421.97 124103.91 180.00 1.18381 0.05 15 11 9 o 11291.755 11339.039 0.00 1.19072 0.01 18 10 2 o 1364.882 1334.822 0.00 1.18933 0.00 12 12 12 o 599684.4 522860.5 180.00 1.18381 0.07 16 12 6 o 35417.16 34727.598 180.00 1.17837 0.02 18 10 0 o 3781.583 6242.375 0.00 1.19493 0.00 19 7 5 o 608.710 521.090 0.00 1.17972 0.00 17 11 5 o 436307.2 378504.9 180.00 1.17972 0.30 21 3 1 o 1860.427 23047.855 180.00 1.15861 0.00 15 13 7 o 1123.906 1207.500 0.00 1.16902 0.00 20 6 2 o 230544.48 207437.55 180.00 1.17300 0.14 14 12 10 o 54952.24 49263.57 0.00 1.17300 0.03 18 10 4 o 4287.638 3795.650 180.00 1.17300 0.00 21 3 3 o 64824.33 54525.20 0.00 1.14847 0.01 14 14 8 o 12669.525 13597.711 180.00 1.15224 0.00 19 9 1 o 346057.38 339613.56 0.00 1.16902 0.19 15 15 1 o 1558.905 11032.013 180.00 1.15861 0.00 15 15 3 o 22761.734 18660.736 0.00 1.14847 0.00 20 6 4 o 296.608 3632.676 0.00 1.15733 0.00 19 9 3 o -0.896 0.880 0.00 1.15861 0.00 13 13 11 o 1555.791 1269.763 180.00 1.14847 0.00 16 14 2 o 117352.93 115077.06 0.00 1.15224 0.04 17 9 9 o 2282.937 12034.660 180.00 1.15861 0.00 18 8 8 o 383.847 2931.899 0.00 1.15733 0.00 17 11 7 o 23668.818 18513.270 0.00 1.14847 0.01 19 7 7 o 3936.891 3025.729 0.00 1.14847 0.00 16 10 10 o 6967.676 6306.784 180.00 1.15224 0.00 15 15 5 o 82.558 12714.532 0.00 1.12896 0.00 21 5 1 o 50418.59 44463.59 180.00 1.13859 0.01 18 10 6 o 23854.025 21393.313 180.00 1.14722 0.01 16 12 8 o 1620.064 1014.693 0.00 1.14226 0.00 16 14 4 o 13211.588 20768.498 180.00 1.13737 0.00 17 13 1 o 23515.664 17713.188 0.00 1.14847 0.01 17 13 3 o 42861.59 36016.57 0.00 1.13859 0.01 19 9 5 o 5099.930 4133.288 0.00 1.13859 0.00 20 8 0 o 1859593.4 1129215.8 0.00 1.14226 0.24 21 5 3 o 17.950 360.477 0.00 1.12896 0.00 15 13 9 o -948.817 16056.077 0.00 1.12896 0.00 20 8 2 o 2883.435 4309.497 0.00 1.13737 0.00 22 2 0 o 434523.2 141421.67 0.00 1.11382 0.01 20 6 6 o -536.965 6217.801 0.00 1.13254 0.00 15 11 11 o 2011.163 1585.428 180.00 1.13859 0.00 18 12 2 o 8.468 296.419 0.00 1.13254 0.00 22 2 2 o 34644.832 24866.334 0.00 1.10928 0.00 17 13 5 o 1557.649 2632.559 180.00 1.11957 0.00 20 8 4 o 14250.973 33379.434 0.00 1.12306 0.00 16 14 6 o 35450.93 10634.270 180.00 1.11382 0.00 18 12 4 o 555.960 2020.203 0.00 1.11841 0.00 14 14 10 o 19912.291 14865.208 0.00 1.10928 0.00 15 15 7 o 730592.7 67270.84 180.00 1.10147 0.01 21 5 5 o 114274.41 43960.29 180.00 1.11041 0.00 14 12 12 o 4009.179 16451.443 180.00 1.11841 0.00 19 11 1 o 6444.791 9349.010 180.00 1.11957 0.00 21 7 1 o 2906.118 1038.661 0.00 1.11041 0.00 18 10 8 o 5943.831 1670.468 180.00 1.11382 0.00 22 4 2 o 3206216.3 101458.89 0.00 1.09600 0.01 19 11 3 o 4801.356 1432.664 180.00 1.11041 0.00 19 9 7 o 117051.32 41302.91 180.00 1.11041 0.01 17 11 9 o 39430.66 13971.546 180.00 1.11041 0.00 21 7 3 o 73143.36 6798.811 0.00 1.10147 0.00 20 8 6 o 213965.78 16943.299 180.00 1.10037 0.00 16 12 10 o 71367.54 5842.029 180.00 1.10037 0.00 17 13 7 o 278.888 8.049 180.00 1.09275 0.00 22 4 4 o -1582.033 21905.373 0.00 1.08318 0.00 18 12 6 o 2401410.3 66901.76 0.00 1.09600 0.01 23 1 1 o 219562.56 212229.44 0.00 1.06777 0.01 13 13 13 o 1220744.5 134442.63 180.00 1.09275 0.00 19 11 5 o 71320.48 7750.123 0.00 1.09275 0.00 20 10 2 o 3386263.5 85981.78 180.00 1.09600 0.02 16 16 2 o -123.950 1452.357 180.00 1.08318 0.00 16 14 8 o -434.086 16895.537 0.00 1.08318 0.00 15 13 11 o -1441.774 20239.908 180.00 1.08423 0.00 21 7 5 o -154.170 3135.082 0.00 1.08423 0.00 15 15 9 o 35851.96 27066.129 0.00 1.06777 0.00 17 15 1 o -51.123 458.746 180.00 1.08423 0.00 16 16 0 o -6637.277 73635.21 180.00 1.08740 0.00 16 16 4 o -8402.842 97267.59 0.00 1.07080 0.00 20 10 4 o -112.444 1723.068 0.00 1.08318 0.00 22 6 0 o 1842750.3 290951.59 180.00 1.07900 0.01 17 15 3 o 297728.34 91277.89 180.00 1.07591 0.01 22 6 2 o -22.760 549.880 0.00 1.07488 0.00 23 3 1 o 49902.48 42709.21 0.00 1.05982 0.01 18 14 2 o -21.619 9.823 0.00 1.07488 0.00 21 9 1 o 64773.91 16110.661 180.00 1.07591 0.00 19 9 9 o 8129.820 2013.940 180.00 1.07591 0.00 18 14 0 o 318770.63 40900.08 180.00 1.07900 0.00 17 15 5 o 130678.01 106618.99 0.00 1.05982 0.01 18 12 8 o 7435.911 9180.756 0.00 1.06677 0.00 14 14 12 o 247970.80 121117.32 180.00 1.06278 0.01 22 6 4 o 135969.59 66556.41 180.00 1.06278 0.01 23 3 3 o 396675.5 257159.20 0.00 1.05204 0.03 18 10 10 o -191.058 1834.407 180.00 1.07488 0.00 19 11 7 o 18426.975 10069.465 0.00 1.06777 0.00 21 9 3 o 93892.71 50914.70 180.00 1.06777 0.01 20 8 8 o -437.426 5005.379 180.00 1.07080 0.00 16 16 6 o 47435.23 35051.488 0.00 1.05108 0.00 18 14 4 o 197642.88 94795.55 180.00 1.06278 0.02 17 13 9 o 181810.80 148009.22 0.00 1.05982 0.02 20 10 6 o 46930.58 21729.619 180.00 1.06278 0.00 17 11 11 o 1789.041 997.297 180.00 1.06777 0.00 19 13 1 o 130510.66 64075.57 180.00 1.06777 0.01 19 13 3 o 6795.745 5321.949 0.00 1.05982 0.00 21 7 7 o 7514.474 5993.589 180.00 1.05982 0.00 16 14 10 o 4549.924 4585.568 0.00 1.04726 0.00 21 9 5 o 13732.551 7640.153 180.00 1.05204 0.00 16 12 12 o 17867.943 40250.26 0.00 1.05493 0.00 20 12 2 o 2916.319 2001.818 0.00 1.05108 0.00 22 8 2 o 13660.693 13884.042 180.00 1.04726 0.00 20 12 0 o 490.310 1155.964 180.00 1.05493 0.00 _reflns_number_total 369 _reflns_limit_h_min 1 _reflns_limit_h_max 23 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 1.047 _reflns_d_resolution_low 14.206 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# # Attachment '- ADSnohrev.cif' data_ADSHRGB_publ _database_code_depnum_ccdc_archive 'CCDC 795158' #TrackingRef '- ADSnohrev.cif' _pd_block_id 2010-07-27T10:33|ADSHRGB|CEAK|stadip _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2010-07-27T10:33 _audit_author_name CEAK _audit_update_record ; 2010-07-27T10:33 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 3.57 _refine_ls_shift/su_mean 0.85 _computing_structure_refinement GSAS _refine_ls_number_parameters 49 _refine_ls_goodness_of_fit_all 0.92 _refine_ls_number_restraints 0 _refine_ls_matrix_type full _pd_phase_name 'Ru1% NaY adsorbed NOx no H2' _cell_length_a 24.70180(18) _cell_length_b 24.7018 _cell_length_c 24.7018 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 15072.52(32) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O O1 0.89305(15) 0.10694(15) 0.0 1.0 Uiso 0.0008(24) 96 O O2 0.96627(25) 0.07873(15) 0.07873(15) 1.0 Uiso 0.0098(25) 96 O O3 1.00023(15) 0.14204(21) 1.00023(15) 1.0 Uiso 0.0043(23) 96 O O4 0.92696(18) 0.17756(15) 0.07244(15) 1.0 Uiso 0.0145(26) 96 Si T1 0.94646(9) 0.12572(9) 0.03614(8) 1.0 Uiso 0.0040(4) 192 Na sii 0.23499(13) 0.23499(13) 0.23499(13) 0.915(11) Uiso 0.0102(34) 32 Na SI' 0.0675(6) 0.0675(6) 0.0675(6) 0.257(10) Uiso 0.088(16) 32 Na siii 0.375 0.375 0.2101(17) 0.186(16) Uiso 0.037(23) 48 Na sV 0.5 0.5 0.5 0.243(14) Uiso 0.002(19) 16 Ru ru 0.0 0.0 0.0 0.0970(33) Uiso 0.002(11) 16 O ow1 0.3196(7) 0.3196(7) 0.5207(9) 0.245(10) Uiso 0.016(14) 96 O ow2 0.3090(10) 0.3090(10) 0.2163(12) 0.180(9) Uiso 0.036(19) 96 O O14 0.375 0.375 0.6016(22) 0.188(19) Uiso 0.045(31) 48 O O15 0.375 0.375 0.4644(19) 0.188(13) Uiso 0.040(25) 48 N N16 0.248(7) 0.398(6) 0.459(10) 0.01 Uiso 0.025 192 N N17 0.300(7) 0.347(6) 0.440(6) 0.01 Uiso 0.025 192 N on1 0.271(7) 0.438(6) 0.462(11) 0.01 Uiso 0.025 192 N on2 0.345(7) 0.364(6) 0.435(7) 0.01 Uiso 0.025 192 N on3 0.282(7) 0.301(6) 0.435(7) 0.01 Uiso 0.025 192 _chemical_formula_sum 'N0.05 Na0.26 O2.31 Ru0.01 Si' _chemical_formula_weight 72.54 _cell_formula_units_Z 192 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source O 442.937 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C Si 192.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Na 50.322 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 International_Tables_Vol_C Ru 1.552 0.000 0.000 19.2674 0.80852 12.9182 8.43467 4.86337 24.7997 1.56756 94.2928 5.37874 International_Tables_Vol_C N 9.6 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_wavelength 1.540562 _diffrn_radiation_type Cu_K\a~1~ _pd_proc_ls_prof_R_factor 0.0407 _pd_proc_ls_prof_wR_factor 0.0550 _pd_proc_ls_prof_wR_expected 0.0599 _refine_ls_R_Fsqd_factor 0.12834 _pd_proc_ls_background_function ; GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 153.372 2: -117.997 3: 70.3842 4: -38.2430 5: 24.3030 6: -29.1598 7: 36.6038 8: -20.2819 9: 9.56488 10: 0.510292 ; _pd_spec_mounting ;sealed glass capillary .7mm outer diameter packing density 40% ; _pd_spec_mount_mode transmission _pd_spec_shape cylinder _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 1.7234 Correction is not refined. ; _exptl_absorpt_correction_T_min 0.02124 _exptl_absorpt_correction_T_max 0.07327 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 0.000 #2(GV) = -1.425 #3(GW) = 3.831 #4(GP) = 0.000 #5(LX) = 1.489 #6(LY) = 0.130 #7(S/L) = 0.0329 #8(H/L) = 0.0181 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.066 #15(L22) = 0.066 #16(L33) = 0.016 #17(L12) = 0.000 #18(L13) = -0.003 #19(L23) = 0.003 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2010-07-27T10:33:47 _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 3.0 _pd_meas_2theta_range_max 94.99 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 2.99081 _pd_proc_2theta_range_max 94.9808 _pd_proc_2theta_range_inc 0.01 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 1 o 1659701.5 1659874.6 180.00 14.26159 100.00 2 2 0 o 439506.7 437285.9 0.00 8.73341 15.02 3 1 1 o 252171.97 253988.53 0.00 7.44787 12.59 2 2 2 o 60336.45 62568.59 180.00 7.13080 0.93 4 0 0 o 1095.797 842.791 0.00 6.17545 0.01 3 3 1 o 665876.9 666811.1 180.00 5.66698 19.54 4 2 2 o 7652.867 6505.881 180.00 5.04223 0.18 5 1 1 o 134157.78 130738.27 0.00 4.75386 2.82 3 3 3 o 119036.22 116049.80 0.00 4.75386 0.83 4 4 0 o 360415.8 350634.84 180.00 4.36670 3.20 5 3 1 o 17516.734 16833.367 0.00 4.17537 0.57 4 4 2 o 17360.129 17613.088 180.00 4.11697 0.27 6 2 0 o 104739.51 104983.48 0.00 3.90570 1.50 5 3 3 o 833736.6 807448.3 180.00 3.76699 11.08 6 2 2 o 19020.016 18692.617 180.00 3.72394 0.25 4 4 4 o 2086.574 1655.291 0.00 3.56540 0.01 5 5 1 o 62501.12 65090.15 0.00 3.45894 0.71 7 1 1 o 2593.827 2702.169 180.00 3.45894 0.03 6 4 2 o 362334.0 368144.4 180.00 3.30092 7.43 7 3 1 o 8986.820 9393.815 0.00 3.21590 0.18 5 5 3 o 1204.662 1261.039 180.00 3.21590 0.01 8 0 0 o 67224.92 65891.47 0.00 3.08773 0.15 7 3 3 o 121954.70 124253.71 180.00 3.01781 1.06 6 4 4 o 2353.725 2259.445 180.00 2.99553 0.02 6 6 0 o 531278.6 531554.8 0.00 2.91114 2.13 8 2 2 o 136558.16 136427.91 0.00 2.91114 1.10 7 5 1 o 52544.52 52751.55 0.00 2.85232 0.80 6 6 2 o 1039.128 1033.973 180.00 2.83349 0.01 5 5 5 o 2667860.8 2683572.8 180.00 2.85232 6.81 8 4 0 o 462007.8 463532.4 0.00 2.76175 3.32 9 1 1 o 8704.093 8520.556 180.00 2.71138 0.06 7 5 3 o 104103.21 101794.16 0.00 2.71138 1.43 8 4 2 o 49745.85 50645.00 0.00 2.69519 0.67 6 6 4 o 614533.2 609207.3 180.00 2.63322 4.03 9 3 1 o 201840.34 196578.69 0.00 2.58945 2.54 8 4 4 o 202289.97 196892.02 0.00 2.52112 1.21 7 7 1 o 2084.855 1986.674 180.00 2.48263 0.01 9 3 3 o 87.359 84.083 0.00 2.48262 0.00 7 5 5 o 52418.31 50218.91 180.00 2.48263 0.32 8 6 2 o 5489.810 4920.390 0.00 2.42221 0.07 10 2 0 o 1878.635 1737.079 0.00 2.42221 0.01 9 5 1 o 3678.798 3660.051 180.00 2.38801 0.03 7 7 3 o 69326.80 68979.33 0.00 2.38801 0.37 10 2 2 o 21713.326 21532.553 180.00 2.37693 0.11 6 6 6 o 1034780.6 1028456.7 0.00 2.37693 1.74 9 5 3 o 898.140 876.776 0.00 2.30346 0.01 8 6 4 o 10151.340 9789.740 180.00 2.29351 0.09 10 4 2 o 54.716 51.542 0.00 2.25496 0.00 11 1 1 o 167422.11 163917.91 180.00 2.22729 0.77 7 7 5 o 101665.87 99736.77 0.00 2.22729 0.45 8 8 0 o 754891.1 744740.1 0.00 2.18335 1.53 9 7 1 o 23399.248 23102.742 0.00 2.15821 0.19 11 3 1 o 49205.42 48550.23 180.00 2.15821 0.41 8 8 2 o 3786.622 3747.255 180.00 2.15002 0.01 9 5 5 o 26304.680 25947.857 180.00 2.15821 0.11 10 4 4 o 38317.62 37920.69 0.00 2.15002 0.15 10 6 0 o 33795.059 33079.121 0.00 2.11816 0.14 8 6 6 o 7898.516 7728.902 0.00 2.11816 0.03 11 3 3 o 337010.06 336166.81 0.00 2.09518 1.23 9 7 3 o 61883.96 61717.29 180.00 2.09518 0.48 10 6 2 o 45439.39 45138.92 180.00 2.08768 0.34 12 0 0 o 293862.84 288888.88 180.00 2.05848 0.29 8 8 4 o 99275.19 97636.36 180.00 2.05848 0.37 11 5 1 o 1069.671 1042.332 0.00 2.03737 0.01 7 7 7 o 131132.45 128962.74 0.00 2.03737 0.15 10 6 4 o 397.385 373.734 0.00 2.00358 0.00 12 2 2 o 4501.238 4278.404 0.00 2.00358 0.01 9 7 5 o 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9 o 52252.84 51258.55 0.00 1.46837 0.06 11 11 7 o 33.497 32.669 180.00 1.44805 0.00 16 6 2 o 1844.883 1809.967 0.00 1.43576 0.00 14 10 0 o 65251.41 64076.97 180.00 1.43576 0.06 17 3 1 o 1530.467 1479.207 180.00 1.42854 0.00 13 11 3 o 59630.96 57686.93 0.00 1.42854 0.11 14 8 6 o 309988.41 304493.88 180.00 1.43576 0.59 14 10 2 o 7822.325 7480.926 180.00 1.42616 0.01 13 9 7 o 26.698 26.128 0.00 1.42854 0.00 15 7 5 o 353.587 341.867 0.00 1.42854 0.00 12 12 4 o 2954.044 2694.320 0.00 1.41675 0.00 17 3 3 o 2208.924 2061.394 180.00 1.40981 0.00 15 9 1 o 12718.249 11633.651 180.00 1.40981 0.02 16 6 4 o 1144.660 1049.674 180.00 1.40752 0.00 10 10 10 o 33.578 30.996 180.00 1.42616 0.00 12 10 8 o 349.730 322.080 180.00 1.40752 0.00 14 10 4 o 703.837 617.777 0.00 1.39846 0.00 13 11 5 o 4424.837 4097.711 180.00 1.39179 0.01 17 5 1 o 47492.81 44111.92 180.00 1.39179 0.07 15 9 3 o 16116.273 14963.827 180.00 1.39179 0.03 16 8 0 o 32.337 31.863 0.00 1.38087 0.00 17 5 3 o 108.626 103.997 0.00 1.37445 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0.00 15 13 9 o 2693.337 862.697 0.00 1.13340 0.00 20 8 4 o 141703.72 40671.61 0.00 1.12748 0.01 22 2 0 o 390608.1 81474.29 0.00 1.11820 0.00 17 13 5 o 15753.599 3911.227 180.00 1.12397 0.00 18 12 4 o 33.861 6.360 0.00 1.12281 0.00 19 11 3 o 8111.278 1216.725 180.00 1.11478 0.00 21 7 1 o 20847.299 3940.600 0.00 1.11478 0.00 22 2 2 o 160456.50 27602.895 0.00 1.11364 0.00 16 14 6 o 45685.02 9532.403 180.00 1.11820 0.00 19 9 7 o 99049.63 18266.660 180.00 1.11478 0.00 21 5 5 o 89851.26 17069.445 180.00 1.11478 0.00 18 10 8 o 35660.62 7647.455 180.00 1.11820 0.00 14 12 12 o 2.839 0.073 180.00 1.12281 0.00 21 7 3 o 336968.47 43933.86 0.00 1.10580 0.00 17 11 9 o 36784.71 6858.638 180.00 1.11478 0.00 14 14 10 o 28155.859 4889.941 0.00 1.11364 0.00 22 4 2 o 608543.8 71471.26 0.00 1.10031 0.00 20 10 2 o 772305.0 88951.52 180.00 1.10031 0.00 15 15 7 o 385263.2 49583.52 180.00 1.10580 0.00 20 8 6 o 4452.505 597.198 180.00 1.10470 0.00 19 11 5 o 94904.16 8232.167 0.00 1.09705 0.00 18 12 6 o 517149.3 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180.00 1.08013 0.00 18 10 10 o 10822.252 1698.307 0.00 1.07910 0.00 19 11 7 o 109915.34 27024.715 0.00 1.07197 0.00 21 9 3 o 63445.20 15523.093 180.00 1.07197 0.00 18 12 8 o 2521.101 724.116 0.00 1.07096 0.00 20 8 8 o 697.765 112.150 180.00 1.07501 0.00 19 13 3 o 9969.833 3974.233 0.00 1.06398 0.00 23 3 1 o 80754.13 32302.893 0.00 1.06398 0.00 18 14 4 o 413376.8 157275.86 180.00 1.06696 0.01 20 10 6 o 34530.883 13046.674 180.00 1.06696 0.00 22 6 4 o 200697.73 76457.73 180.00 1.06696 0.00 15 15 9 o 115734.99 28817.621 0.00 1.07197 0.00 20 12 0 o 373.194 135.110 0.00 1.05908 0.00 21 7 7 o 10526.186 4293.823 0.00 1.06398 0.00 17 15 5 o 147136.36 58442.23 0.00 1.06398 0.00 17 11 11 o 12462.910 2616.516 0.00 1.07197 0.00 23 3 3 o 476209.0 208287.22 0.00 1.05617 0.01 20 12 2 o 54944.97 24981.332 0.00 1.05521 0.00 17 13 9 o 131793.69 52807.77 0.00 1.06398 0.00 14 14 12 o 335865.38 131749.86 180.00 1.06696 0.00 22 8 2 o 64753.43 30826.156 180.00 1.05138 0.00 21 9 5 o 49017.35 21356.266 180.00 1.05617 0.00 16 16 6 o 84821.97 38884.14 0.00 1.05521 0.00 19 13 5 o 127512.11 68512.45 180.00 1.04853 0.01 23 5 1 o 157846.56 84313.51 180.00 1.04853 0.01 18 14 6 o 5318.913 2927.855 180.00 1.04759 0.00 16 12 12 o 155081.45 61167.04 0.00 1.05908 0.00 22 6 6 o 349014.72 195080.47 0.00 1.04759 0.01 16 14 10 o 73.110 24.411 0.00 1.05138 0.00 _reflns_number_total 373 _reflns_limit_h_min 1 _reflns_limit_h_max 23 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 1.048 _reflns_d_resolution_low 14.262 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# # Attachment '- DESHREV.cif' data_DESHREV2_publ _database_code_depnum_ccdc_archive 'CCDC 795159' #TrackingRef '- DESHREV.cif' _pd_block_id 2010-08-06T11:07|DESHREV2|ceak|stadip _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2010-08-06T11:07 _audit_author_name ceak _audit_update_record ; 2010-08-06T11:07 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 0.59 _refine_ls_shift/su_mean 0.02 _computing_structure_refinement GSAS _refine_ls_number_parameters 41 _refine_ls_goodness_of_fit_all 1.01 _refine_ls_number_restraints 0 _refine_ls_matrix_type full _pd_phase_name 'Ru1% NaY desobed NOx with H2' _cell_length_a 24.73623(9) _cell_length_b 24.73623 _cell_length_c 24.73623 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 15135.63(17) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O O1 0.8963(4) 0.1037(4) 0.0 1.0 Uiso 0.029(7) 96 O O2 0.9667(6) 0.07587(35) 0.07587(35) 1.0 Uiso 0.023(5) 96 O O3 0.9962(5) 0.1396(7) 0.9962(5) 1.0 Uiso 0.081(7) 96 O O4 0.9318(5) 0.1784(4) 0.0716(4) 1.0 Uiso 0.013(6) 96 Si T1 0.94820(22) 0.12442(24) 0.03579(22) 1.0 Uiso 0.0278(14) 192 O ow1 0.4483(10) 0.4483(10) 0.5434(15) 0.127(7) Uiso 0.077(28) 96 Na SII 0.23290(15) 0.23290(15) 0.23290(15) 0.861(14) Uiso 0.082(6) 32 Na SI' 0.06752(24) 0.06752(24) 0.06752(24) 0.483(13) Uiso 0.055(7) 32 Na siii 0.375 0.375 0.6210(27) 0.115(13) Uiso 0.072(7) 48 Na sV 0.5 0.5 0.5 0.159(10) Uiso 0.019(4) 16 Ru ru 0.125 0.125 0.125 0.142(8) Uiso 0.0834(3) 8 O ow2 0.3133(5) 0.3133(5) 0.2068(7) 0.638(13) Uiso 0.117(12) 96 O ow3 0.2801(11) 0.2801(11) 0.2801(11) 0.219(24) Uiso 0.11(4) 32 _chemical_formula_sum 'Na0.27 O2.37 Ru0.01 Si' _chemical_formula_weight 72.84 _cell_formula_units_Z 192 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source O 454.203 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C Si 192.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Na 52.657 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 International_Tables_Vol_C Ru 1.137 0.000 0.000 19.2674 0.80852 12.9182 8.43467 4.86337 24.7997 1.56756 94.2928 5.37874 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_wavelength 1.540562 _diffrn_radiation_type Cu_K\a~1~ _pd_proc_ls_prof_R_factor 0.0318 _pd_proc_ls_prof_wR_factor 0.0431 _pd_proc_ls_prof_wR_expected 0.0430 _refine_ls_R_Fsqd_factor 0.10536 _pd_proc_ls_background_function ; GSAS Background function number 1 with 18 terms. Shifted Chebyshev function of 1st kind 1: 294.374 2: -201.102 3: 60.4383 4: -11.2548 5: -12.1908 6: -15.5667 7: 38.3328 8: -23.6268 9: 1.30625 10: 5.76620 11: -15.6537 12: 2.51078 13: 2.17043 14: -13.5866 15: 4.08970 16: 3.01348 17: -1.50847 18: -1.53944 ; _pd_spec_mounting ;sealed glass capillary .7mm outer diameter packing density 40% ; _pd_spec_mount_mode transmission _pd_spec_shape cylinder _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 1.7234 Correction is not refined. ; _exptl_absorpt_correction_T_min 0.02124 _exptl_absorpt_correction_T_max 0.07490 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 0.000 #2(GV) = 6.338 #3(GW) = 4.936 #4(GP) = 3.355 #5(LX) = 2.602 #6(LY) = 3.376 #7(S/L) = 0.0249 #8(H/L) = 0.0269 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.036 #15(L22) = 0.032 #16(L33) = -0.045 #17(L12) = -0.017 #18(L13) = 0.010 #19(L23) = 0.015 Peak tails are ignored where the intensity is below 0.0005 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00050 _pd_proc_info_datetime 2010-08-06T11:07:20 _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 3.01 _pd_meas_2theta_range_max 95.0 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 2.99985 _pd_proc_2theta_range_max 94.98985 _pd_proc_2theta_range_inc 0.01 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 1 o 2497974.3 2496519.5 180.00 14.28147 100.00 2 2 0 o 274097.47 271738.34 0.00 8.74558 6.24 3 1 1 o 166889.67 166418.28 0.00 7.45825 5.57 2 2 2 o 92352.23 89812.51 180.00 7.14074 0.93 4 0 0 o 5592.597 3753.370 0.00 6.18406 0.03 3 3 1 o 458189.0 455704.6 180.00 5.67488 8.97 4 2 2 o 7222.535 4206.879 180.00 5.04926 0.11 5 1 1 o 186469.08 186936.39 0.00 4.76049 2.60 3 3 3 o 1386.526 1388.429 0.00 4.76049 0.01 4 4 0 o 464355.5 459447.8 180.00 4.37279 2.73 5 3 1 o 760.004 257.172 180.00 4.18119 0.02 4 4 2 o 36147.39 34495.734 180.00 4.12271 0.37 6 2 0 o 68739.50 66586.31 0.00 3.91114 0.66 5 3 3 o 783752.0 778260.4 180.00 3.77224 6.92 6 2 2 o 38632.80 38220.75 180.00 3.72913 0.33 4 4 4 o 28745.502 27856.016 180.00 3.57037 0.08 7 1 1 o 12029.757 11685.793 180.00 3.46377 0.09 5 5 1 o 60031.78 58440.78 0.00 3.46377 0.45 6 4 2 o 396942.2 394657.3 180.00 3.30552 5.40 5 5 3 o 18664.697 15971.466 180.00 3.22038 0.12 7 3 1 o 577.487 487.131 0.00 3.22038 0.01 8 0 0 o 28537.539 28586.979 180.00 3.09203 0.04 7 3 3 o 102016.17 98872.61 180.00 3.02201 0.59 6 4 4 o 16855.811 18067.436 0.00 2.99971 0.09 8 2 2 o 60495.51 58791.73 0.00 2.91519 0.33 6 6 0 o 543139.7 531366.3 0.00 2.91519 1.45 7 5 1 o 14976.570 14735.022 0.00 2.85629 0.16 6 6 2 o 49600.14 48216.73 180.00 2.83744 0.24 5 5 5 o 1929517.9 1904171.6 180.00 2.85629 3.28 9 1 1 o 21009.258 21107.697 180.00 2.71515 0.09 8 4 0 o 271707.94 270213.66 0.00 2.76559 1.31 7 5 3 o 102363.07 103397.44 0.00 2.71515 0.94 8 4 2 o 46575.39 45829.46 0.00 2.69894 0.41 6 6 4 o 422732.8 422591.9 180.00 2.63689 1.85 9 3 1 o 190077.64 190803.69 0.00 2.59306 1.59 8 4 4 o 210213.06 208566.02 0.00 2.52463 0.84 9 3 3 o 4584.304 4359.965 0.00 2.48608 0.02 7 7 1 o 21703.912 20702.326 180.00 2.48608 0.08 7 5 5 o 31468.625 29962.592 180.00 2.48608 0.13 10 2 0 o 1249.337 1159.148 0.00 2.42559 0.00 8 6 2 o 14457.450 13193.655 0.00 2.42559 0.11 10 2 2 o 1025.360 993.475 0.00 2.38024 0.00 9 5 1 o 1136.676 1101.876 0.00 2.39134 0.01 7 7 3 o 30416.080 29498.355 0.00 2.39134 0.11 6 6 6 o 877145.1 853233.8 0.00 2.38024 0.98 9 5 3 o 46.975 36.001 180.00 2.30667 0.00 8 6 4 o 13137.244 11972.955 180.00 2.29670 0.08 10 4 2 o 590.917 740.996 180.00 2.25810 0.00 11 1 1 o 51536.42 53226.30 180.00 2.23039 0.16 7 7 5 o 158354.94 162491.31 0.00 2.23039 0.47 8 8 0 o 444941.0 437435.6 0.00 2.18639 0.60 11 3 1 o 46623.26 45968.13 180.00 2.16121 0.26 10 4 4 o 28310.174 26962.561 0.00 2.15301 0.08 9 7 1 o 15322.054 15126.481 0.00 2.16121 0.08 9 5 5 o 27602.797 27239.025 180.00 2.16121 0.08 8 8 2 o 455.749 432.513 0.00 2.15301 0.00 10 6 0 o 28734.609 29168.361 0.00 2.12111 0.08 8 6 6 o 31777.275 32130.650 0.00 2.12111 0.08 11 3 3 o 187250.22 186379.23 0.00 2.09810 0.45 9 7 3 o 72784.91 72475.01 180.00 2.09810 0.37 12 0 0 o 298018.16 284942.69 180.00 2.06135 0.19 10 6 2 o 56717.58 56105.46 180.00 2.09059 0.28 8 8 4 o 126940.80 122430.97 180.00 2.06135 0.31 11 5 1 o 10992.308 10748.995 0.00 2.04021 0.06 12 2 2 o 6109.491 5347.641 180.00 2.00637 0.02 7 7 7 o 65725.20 64949.36 0.00 2.04021 0.05 10 6 4 o 382.020 342.315 180.00 2.00637 0.00 11 5 3 o 4885.815 5890.600 0.00 1.98686 0.02 9 7 5 o 3240.629 3940.842 180.00 1.98686 0.02 12 4 0 o 9062.313 10439.397 180.00 1.95557 0.02 12 4 2 o 139177.47 139608.73 0.00 1.93157 0.56 9 9 1 o 59676.39 58782.96 180.00 1.93749 0.12 13 1 1 o 7.085 8.174 180.00 1.89163 0.00 8 8 6 o 67357.27 67366.44 0.00 1.93157 0.13 10 8 2 o 73219.58 76334.28 0.00 1.90844 0.29 11 5 5 o 2590.930 2733.239 180.00 1.89163 0.00 11 7 1 o 8043.176 8589.621 180.00 1.89163 0.03 9 9 3 o 51163.47 54587.44 0.00 1.89163 0.10 10 6 6 o 5315.026 5044.011 180.00 1.88612 0.01 12 4 4 o 1137.648 1741.977 0.00 1.86456 0.00 13 3 1 o 18001.412 18340.420 180.00 1.84887 0.07 11 7 3 o 41885.69 42475.87 0.00 1.84887 0.15 10 8 4 o 101.885 102.559 180.00 1.84373 0.00 9 7 7 o 69242.84 69900.23 0.00 1.84887 0.12 12 6 2 o 46627.81 50483.76 180.00 1.82358 0.16 13 3 3 o 87162.23 89240.79 0.00 1.80889 0.15 9 9 5 o 161140.89 164524.81 0.00 1.80889 0.27 13 5 1 o 39520.43 40838.82 180.00 1.77140 0.13 12 6 4 o 8079.923 8494.992 180.00 1.76687 0.02 14 2 0 o 77951.76 79136.86 180.00 1.74912 0.12 8 8 8 o 199385.17 194779.16 0.00 1.78518 0.11 11 7 5 o 95472.45 98617.01 180.00 1.77140 0.30 14 2 2 o 2417.637 2275.566 180.00 1.73188 0.00 10 8 6 o 9293.488 9432.561 0.00 1.74912 0.03 13 5 3 o 38944.14 38205.43 180.00 1.73614 0.11 10 10 0 o 767969.7 779610.8 180.00 1.74912 0.57 11 9 1 o 14339.095 14095.006 180.00 1.73614 0.04 10 10 2 o 1146.771 1073.345 0.00 1.73188 0.00 12 8 0 o 5733.256 5437.688 0.00 1.71515 0.01 12 8 2 o 19070.744 19093.926 180.00 1.69889 0.05 14 4 2 o 19461.422 19206.045 180.00 1.68309 0.05 11 9 3 o 327846.22 329206.38 180.00 1.70291 0.89 9 9 7 o 37079.91 37243.19 0.00 1.70291 0.05 12 6 6 o 38543.97 38087.66 180.00 1.68309 0.05 10 10 4 o 43077.77 42600.01 180.00 1.68309 0.06 13 5 5 o 170.771 145.503 180.00 1.67152 0.00 13 7 1 o 2191.285 1867.343 180.00 1.67152 0.01 15 1 1 o 2255.957 1865.749 180.00 1.64180 0.00 11 7 7 o 28060.639 23580.611 180.00 1.67152 0.04 12 8 4 o 113403.23 120729.89 180.00 1.65276 0.28 14 4 4 o 16513.971 13741.272 180.00 1.63820 0.02 13 7 3 o 5330.226 4334.867 0.00 1.64180 0.01 11 9 5 o 6.913 5.720 0.00 1.64180 0.00 10 8 8 o 3986.096 3257.941 0.00 1.63820 0.00 15 3 1 o 2693.746 2783.866 0.00 1.61361 0.01 14 6 0 o 6162.771 6563.440 180.00 1.62401 0.01 10 10 6 o 11100.396 11792.243 180.00 1.61019 0.01 14 6 2 o 50230.89 53410.14 0.00 1.61019 0.11 15 3 3 o 57164.05 56660.62 180.00 1.58683 0.06 13 7 5 o 4616.004 4556.317 0.00 1.58683 0.01 12 8 6 o 13260.555 13379.494 0.00 1.58357 0.03 14 6 4 o 49064.09 53908.86 0.00 1.57075 0.10 16 0 0 o 446089.8 484450.0 0.00 1.54601 0.10 11 11 1 o 597503.6 588512.8 0.00 1.58683 0.62 15 5 1 o 101.817 103.911 0.00 1.56134 0.00 12 10 2 o 318.746 348.886 0.00 1.57075 0.00 9 9 9 o 12759.521 12546.324 180.00 1.58683 0.00 13 9 1 o 47467.36 48123.98 180.00 1.56134 0.09 11 11 3 o 1109.167 1124.881 0.00 1.56134 0.00 11 9 7 o 46200.81 46759.52 0.00 1.56134 0.09 15 5 3 o 73200.65 84082.66 0.00 1.53703 0.13 16 2 2 o 637.450 694.903 180.00 1.52241 0.00 13 9 3 o 17391.340 20007.049 180.00 1.53703 0.03 12 10 4 o 1586.358 1942.627 0.00 1.53408 0.00 14 8 2 o 55089.42 58348.42 180.00 1.52241 0.09 14 6 6 o 7322.623 8545.669 180.00 1.51101 0.01 13 7 7 o 11754.853 12128.087 180.00 1.51383 0.01 11 11 5 o 267109.22 275671.97 180.00 1.51383 0.22 10 10 8 o 33879.129 35743.13 0.00 1.52241 0.03 16 4 0 o 19688.123 20705.162 0.00 1.49985 0.02 16 4 2 o 10398.124 10611.491 180.00 1.48895 0.02 13 9 5 o 2011.140 1787.482 180.00 1.49165 0.00 15 5 5 o 27367.867 24928.424 180.00 1.49165 0.02 15 7 1 o 66142.64 59831.37 180.00 1.49165 0.10 12 8 8 o 244944.81 255673.48 0.00 1.49985 0.20 14 8 4 o 399.295 406.441 0.00 1.48895 0.00 15 7 3 o 2357.570 2654.433 0.00 1.47042 0.00 12 10 6 o 100810.94 100037.52 180.00 1.47827 0.15 17 1 1 o 129267.29 133420.25 180.00 1.45006 0.09 16 4 4 o 10509.092 10809.168 0.00 1.45760 0.01 11 9 9 o 72115.75 78516.10 0.00 1.47042 0.05 12 12 0 o 1212793.3 1231148.1 0.00 1.45760 0.42 16 6 2 o 3609.920 3754.522 0.00 1.43776 0.00 13 11 1 o 71873.05 72330.07 0.00 1.45006 0.10 11 11 7 o 803.021 808.733 0.00 1.45006 0.00 17 3 1 o 72.723 95.605 0.00 1.43053 0.00 12 12 2 o 761.750 843.568 0.00 1.44758 0.00 14 8 6 o 177853.05 182813.81 180.00 1.43776 0.23 13 9 7 o 13756.104 18474.963 180.00 1.43053 0.02 15 7 5 o 4864.334 6617.506 180.00 1.43053 0.01 13 11 3 o 5370.638 7380.779 0.00 1.43053 0.01 17 3 3 o 3906.896 8736.073 180.00 1.41177 0.00 14 10 0 o 44490.50 45066.05 180.00 1.43776 0.03 14 10 2 o 74.388 137.811 0.00 1.42815 0.00 12 12 4 o -136.356 4425.332 180.00 1.41872 0.00 16 6 4 o 2287.953 8921.359 180.00 1.40948 0.00 10 10 10 o 26039.877 45407.86 0.00 1.42815 0.01 15 9 1 o 19202.990 45140.50 180.00 1.41177 0.02 17 5 1 o 4736.669 14501.015 180.00 1.39373 0.01 12 10 8 o 975.761 3444.238 180.00 1.40948 0.00 14 10 4 o -249.416 4421.743 0.00 1.40041 0.00 13 11 5 o 2147.586 6002.125 180.00 1.39373 0.00 15 9 3 o 1517.313 3790.261 0.00 1.39373 0.00 17 5 3 o 348.706 414.877 0.00 1.37636 0.00 16 8 0 o 40637.37 81867.02 180.00 1.38280 0.02 18 2 2 o 0.730 1.114 0.00 1.35758 0.00 16 8 2 o 34359.293 35757.50 0.00 1.37424 0.03 18 2 0 o 4224.046 3846.409 180.00 1.36583 0.00 15 7 7 o 4890.965 5717.678 180.00 1.37636 0.00 14 8 8 o 4180.478 4300.302 180.00 1.37424 0.00 12 12 6 o 91414.20 94254.36 0.00 1.37424 0.04 16 6 6 o 766020.6 688246.1 0.00 1.36583 0.35 11 11 9 o 453.423 527.404 0.00 1.37636 0.00 15 9 5 o 70502.02 68966.97 180.00 1.35963 0.06 17 5 5 o 296574.59 293419.66 0.00 1.34349 0.12 14 10 6 o 8244.829 8654.954 180.00 1.35758 0.01 16 8 4 o 19132.484 16386.277 180.00 1.34947 0.02 13 9 9 o 150037.25 145890.97 180.00 1.35963 0.07 17 7 1 o 2.244 2.062 0.00 1.34349 0.00 18 4 2 o 337.403 323.855 0.00 1.33369 0.00 13 11 7 o 6987.583 6791.881 0.00 1.34349 0.01 13 13 1 o 17962.160 17362.734 0.00 1.34349 0.01 17 7 3 o 3683.446 4165.302 180.00 1.32791 0.00 14 12 2 o 145038.72 136249.89 0.00 1.33369 0.11 13 13 3 o 135570.45 150237.97 0.00 1.32791 0.05 15 11 1 o 2656.939 2932.744 0.00 1.32791 0.00 12 10 10 o 12158.741 11164.903 0.00 1.33369 0.00 18 4 4 o 437.286 449.222 0.00 1.31102 0.00 19 1 1 o 88.279 84.130 180.00 1.29832 0.00 15 11 3 o 130752.88 121028.93 0.00 1.31286 0.08 15 9 7 o 38187.24 35352.90 0.00 1.31286 0.03 12 12 8 o 31990.455 47651.41 180.00 1.31845 0.01 14 12 4 o 38188.40 39015.99 0.00 1.31102 0.02 16 8 6 o 3924.260 4017.922 0.00 1.31102 0.00 17 7 5 o 249283.63 227310.94 0.00 1.29832 0.15 18 6 2 o 24.802 27.185 180.00 1.29653 0.00 16 10 2 o 23732.211 20186.268 180.00 1.30371 0.01 18 6 0 o 79778.81 68259.33 180.00 1.30371 0.02 19 3 1 o 32225.713 43510.92 180.00 1.28424 0.02 13 13 5 o 26397.607 23675.111 0.00 1.29832 0.01 14 10 8 o 30103.369 25359.760 180.00 1.30371 0.02 11 11 11 o 626556.0 545283.2 0.00 1.29832 0.06 19 3 3 o 22136.928 23043.689 0.00 1.27061 0.01 17 9 1 o 19398.268 24736.307 180.00 1.28424 0.01 15 11 5 o 441.811 584.134 180.00 1.28424 0.00 18 6 4 o 37517.64 56773.49 0.00 1.27567 0.02 16 10 4 o 0.871 1.844 180.00 1.28251 0.00 13 11 9 o 35826.49 44534.77 180.00 1.28424 0.02 14 12 6 o 13756.503 20598.154 0.00 1.27567 0.01 17 9 3 o 205629.84 205598.42 180.00 1.27061 0.10 17 7 7 o 3936.256 13554.758 180.00 1.25741 0.00 19 5 1 o 1643.289 5258.175 180.00 1.25741 0.00 16 8 8 o 210021.94 230236.52 0.00 1.26232 0.05 19 5 3 o 129942.38 105004.80 180.00 1.24461 0.05 20 0 0 o -1390.947 43186.55 180.00 1.23681 0.00 13 13 7 o 87.874 280.189 180.00 1.25741 0.00 15 9 9 o 1255.137 3670.417 0.00 1.25741 0.00 18 8 2 o 99115.20 124365.27 180.00 1.24937 0.04 17 9 5 o 948.105 738.343 180.00 1.24461 0.00 18 6 6 o 3560.587 4272.795 0.00 1.24304 0.00 12 12 10 o 3032.806 21371.691 0.00 1.25579 0.00 16 10 6 o 6747.894 8429.432 180.00 1.24937 0.00 20 2 2 o -2187.037 25578.018 180.00 1.22463 0.00 15 11 7 o 11703.477 8642.239 180.00 1.24461 0.00 14 14 0 o 92016.80 112283.89 0.00 1.24937 0.01 14 14 2 o 364.775 408.797 0.00 1.24304 0.00 15 13 1 o 15108.701 10828.710 0.00 1.24461 0.01 18 8 4 o -59.380 3819.141 180.00 1.23067 0.00 14 10 10 o 3069.736 3320.509 180.00 1.24304 0.00 19 5 5 o 3823.041 17549.412 0.00 1.22015 0.00 15 13 3 o -3.889 0.774 0.00 1.23220 0.00 16 12 0 o -1787.825 18331.102 180.00 1.23681 0.00 16 12 2 o -549.494 11420.653 0.00 1.23067 0.00 14 12 8 o -915.377 26052.135 180.00 1.23067 0.00 20 4 2 o 352.586 1128.007 0.00 1.20700 0.00 19 7 1 o 3021.027 11676.045 0.00 1.22015 0.00 20 4 0 o 15260.179 52836.45 180.00 1.21279 0.00 14 14 4 o -118.635 907.997 0.00 1.22463 0.00 19 7 3 o 48112.12 49758.31 180.00 1.20844 0.01 17 11 1 o 11009.990 36142.34 180.00 1.22015 0.00 16 12 4 o 4024.432 12653.277 180.00 1.21279 0.00 17 9 7 o 37595.47 36300.41 0.00 1.20844 0.01 17 11 3 o 2664.210 2527.752 0.00 1.20844 0.00 13 11 11 o 6903.303 19989.246 180.00 1.22015 0.00 20 4 4 o 120349.77 92309.20 180.00 1.19012 0.01 15 13 5 o 34240.766 32196.037 0.00 1.20844 0.01 13 13 9 o 16991.742 15071.945 0.00 1.20844 0.00 18 8 6 o -1.644 87.272 180.00 1.20130 0.00 16 10 8 o 642.083 1553.956 0.00 1.20700 0.00 18 10 2 o 142.020 117.988 180.00 1.19567 0.00 14 14 6 o 220800.53 180563.77 0.00 1.19567 0.02 18 10 0 o -831.857 16294.994 180.00 1.20130 0.00 21 1 1 o 19074.604 39843.75 0.00 1.17525 0.00 19 7 5 o 2147.510 1481.227 180.00 1.18601 0.00 15 11 9 o 46.196 71.722 0.00 1.19707 0.00 17 11 5 o 220313.52 145227.81 180.00 1.18601 0.03 20 6 2 o 152444.50 89723.34 180.00 1.17925 0.02 16 12 6 o 11375.646 10706.395 180.00 1.18465 0.00 18 10 4 o 1052.141 583.106 180.00 1.17925 0.00 12 12 12 o 528343.1 361538.1 180.00 1.19012 0.02 21 3 1 o -633.597 5712.232 180.00 1.16478 0.00 20 6 4 o -386.695 7822.500 0.00 1.16349 0.00 19 9 1 o 26148.148 32800.539 0.00 1.17525 0.00 15 13 7 o 2879.440 3393.149 180.00 1.17525 0.00 14 12 10 o 14054.198 7204.763 0.00 1.17925 0.00 21 3 3 o 24773.867 12581.939 0.00 1.15459 0.00 19 9 3 o -504.852 6848.065 0.00 1.16478 0.00 17 9 9 o -1980.243 20999.467 180.00 1.16478 0.00 18 8 8 o -967.185 22200.213 0.00 1.16349 0.00 19 7 7 o 112244.90 55026.14 0.00 1.15459 0.00 15 15 1 o -506.731 6942.636 180.00 1.16478 0.00 18 10 6 o 20.071 9.748 0.00 1.15333 0.00 14 14 8 o 4230.742 1780.311 180.00 1.15838 0.00 16 14 2 o 73297.41 29780.602 0.00 1.15838 0.01 21 5 1 o 3008.472 990.315 180.00 1.14466 0.00 15 15 3 o 23829.441 11184.695 0.00 1.15459 0.00 17 11 7 o 52231.68 24916.412 0.00 1.15459 0.00 20 8 0 o 1611188.5 411955.5 0.00 1.14835 0.05 16 10 10 o 7026.784 2745.721 180.00 1.15838 0.00 19 9 5 o 5267.865 1568.518 0.00 1.14466 0.00 20 6 6 o -3.747 234.853 0.00 1.13858 0.00 17 13 1 o 58794.08 26828.730 0.00 1.15459 0.00 13 13 11 o 35807.05 16394.678 180.00 1.15459 0.00 20 8 2 o 1380.524 1601.004 180.00 1.14343 0.00 16 12 8 o 8355.021 1953.843 0.00 1.14835 0.00 21 5 3 o -721.075 9390.445 180.00 1.13498 0.00 17 13 3 o 15737.676 4391.105 0.00 1.14466 0.00 16 14 4 o 428.348 437.039 0.00 1.14343 0.00 20 8 4 o -2646.759 28561.264 0.00 1.12905 0.00 15 11 11 o 8453.088 2243.156 180.00 1.14466 0.00 18 12 2 o -62.314 1051.699 0.00 1.13858 0.00 22 2 2 o -128.915 4241.732 0.00 1.11520 0.00 22 2 0 o -3907.114 56216.17 0.00 1.11976 0.00 15 15 5 o -638.031 29143.365 0.00 1.13498 0.00 15 13 9 o -225.956 2915.499 0.00 1.13498 0.00 21 5 5 o -50.672 517.839 180.00 1.11633 0.00 17 13 5 o -177.225 3435.452 180.00 1.12554 0.00 18 12 4 o -97.421 1811.623 180.00 1.12437 0.00 21 7 1 o -2.592 17.392 0.00 1.11633 0.00 19 11 1 o -905.552 11887.913 180.00 1.12554 0.00 18 10 8 o 308.280 300.753 180.00 1.11976 0.00 16 14 6 o 13493.415 11416.340 180.00 1.11976 0.00 19 11 3 o -279.568 1101.583 180.00 1.11633 0.00 19 9 7 o -1230.318 13829.672 180.00 1.11633 0.00 14 12 12 o -26.864 957.111 180.00 1.12437 0.00 21 7 3 o -915.922 14828.898 0.00 1.10735 0.00 22 4 2 o 639324.3 24144.439 0.00 1.10184 0.00 20 8 6 o -26.783 352.466 0.00 1.10624 0.00 17 11 9 o -6.618 1.118 180.00 1.11633 0.00 14 14 10 o 3.000 30.111 0.00 1.11520 0.00 15 15 7 o -1611.260 29605.473 180.00 1.10735 0.00 22 4 4 o -420.172 12725.728 0.00 1.08895 0.00 18 12 6 o 1962159.9 62077.74 0.00 1.10184 0.01 20 10 2 o 1513957.9 48208.75 180.00 1.10184 0.00 16 12 10 o -74.519 1735.601 180.00 1.10624 0.00 21 7 5 o -43.931 622.363 180.00 1.09001 0.00 17 13 7 o -4.476 0.008 0.00 1.09857 0.00 19 11 5 o -1254.817 17169.373 0.00 1.09857 0.00 23 1 1 o 848564.8 55487.71 0.00 1.07346 0.00 20 10 4 o -79.848 2076.732 0.00 1.08895 0.00 22 6 2 o 3208.280 118.913 0.00 1.08061 0.00 22 6 0 o 11696103. 75534.98 180.00 1.08476 0.00 16 14 8 o -252.581 5260.558 0.00 1.08895 0.00 16 16 0 o -279.953 1160.140 180.00 1.09320 0.00 21 9 1 o 3915722. 73211.30 180.00 1.08164 0.01 15 13 11 o -386.415 4415.642 180.00 1.09001 0.00 17 15 1 o -88.934 2255.903 0.00 1.09001 0.00 13 13 13 o -141.408 472.166 180.00 1.09857 0.00 16 16 2 o -58.902 851.202 0.00 1.08895 0.00 17 15 3 o 1694578.6 30825.813 180.00 1.08164 0.00 19 9 9 o 269776.81 4943.006 180.00 1.08164 0.00 20 8 8 o 22856.309 60635.60 180.00 1.07651 0.00 18 14 2 o 110300.22 4775.297 180.00 1.08061 0.00 18 10 10 o 336052.22 14416.889 0.00 1.08061 0.00 23 3 1 o 30809.498 7753.623 0.00 1.06546 0.00 18 14 0 o 155905.86 829.349 180.00 1.08476 0.00 21 9 3 o 152274.20 8870.828 180.00 1.07346 0.00 19 11 7 o 231427.11 12996.703 0.00 1.07346 0.00 22 6 4 o 268630.84 15897.639 180.00 1.06844 0.00 16 16 4 o -2654.105 39138.70 0.00 1.07651 0.00 21 7 7 o 3080.408 697.093 180.00 1.06546 0.00 19 13 1 o 782990.6 42364.52 180.00 1.07346 0.00 15 15 9 o 48937.18 2617.770 0.00 1.07346 0.00 20 10 6 o 45992.20 2519.854 180.00 1.06844 0.00 18 12 8 o 1534.691 156.204 180.00 1.07245 0.00 23 3 3 o -8396.249 138615.69 0.00 1.05764 0.00 17 11 11 o 6206.060 195.022 0.00 1.07346 0.00 18 14 4 o 1269347.0 69496.41 180.00 1.06844 0.01 21 9 5 o -655.285 7729.662 180.00 1.05764 0.00 17 13 9 o 124100.01 23451.785 0.00 1.06546 0.00 17 15 5 o 13528.660 2521.516 0.00 1.06546 0.00 19 13 3 o 1343.300 271.765 180.00 1.06546 0.00 23 5 1 o 128099.50 25294.229 180.00 1.04999 0.00 14 14 12 o 799500.4 40160.75 180.00 1.06844 0.00 22 6 6 o 168381.48 36100.55 0.00 1.04905 0.00 22 8 2 o -981.384 8077.358 180.00 1.05284 0.00 20 12 2 o -184.861 3564.161 0.00 1.05668 0.00 20 12 0 o -2088.219 42237.53 180.00 1.06056 0.00 16 16 6 o -70.928 2754.914 180.00 1.05668 0.00 16 12 12 o -2981.276 38478.96 0.00 1.06056 0.00 19 13 5 o 109192.79 18928.904 180.00 1.04999 0.00 18 14 6 o 5741.820 1166.955 180.00 1.04905 0.00 16 14 10 o -158.963 1537.741 0.00 1.05284 0.00 20 12 4 o 34756.754 6370.162 0.00 1.04530 0.00 _reflns_number_total 374 _reflns_limit_h_min 1 _reflns_limit_h_max 24 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 1.045 _reflns_d_resolution_low 14.281 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# # Attachment '- DESnohrev.cif' data_DESHR_publ _database_code_depnum_ccdc_archive 'CCDC 795160' #TrackingRef '- DESnohrev.cif' _pd_block_id 2010-07-26T11:56|DESHR|CEAK|stadip _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2010-07-26T11:56 _audit_author_name CEAK _audit_update_record ; 2010-07-26T11:56 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 1.03 _refine_ls_shift/su_mean 0.32 _computing_structure_refinement GSAS _refine_ls_number_parameters 45 _refine_ls_goodness_of_fit_all 1.02 _refine_ls_number_restraints 0 _refine_ls_matrix_type full _pd_phase_name 'Ru1% NaY desorbed NOx no H2' _cell_length_a 24.72590(21) _cell_length_b 24.7259 _cell_length_c 24.7259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 15116.7(4) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O O1 0.89300(16) 0.10700(16) 0.0 1.0 Uiso 0.0059(27) 96 O O2 0.96719(28) 0.07828(16) 0.07828(16) 1.0 Uiso 0.0111(27) 96 O O3 0.99997(16) 0.14416(23) 0.99997(16) 1.0 Uiso 0.0012(29) 96 O O4 0.92931(20) 0.17802(17) 0.07198(17) 1.0 Uiso 0.0029(32) 96 Si T1 0.94682(10) 0.12453(10) 0.03568(9) 1.0 Uiso 0.0024(5) 192 Na sii 0.23504(16) 0.23504(16) 0.23504(16) 0.916(12) Uiso 0.017(4) 32 Na SI' 0.0679(6) 0.0679(6) 0.0679(6) 0.262(9) Uiso 0.010(12) 32 Na siii 0.375 0.375 0.2105(17) 0.191(18) Uiso 0.021(23) 48 Na sV 0.5 0.5 0.5 0.237(30) Uiso 0.042(8) 16 Ru ru 0.0 0.0 0.0 0.0967(34) Uiso 0.026(13) 16 O ow1 0.3196(8) 0.3196(8) 0.5200(9) 0.244(12) Uiso 0.017(16) 96 O ow2 0.3086(6) 0.3086(6) 0.2181(8) 0.194(7) Uiso 0.077(10) 96 O O14 0.375 0.375 0.6030(29) 0.181(21) Uiso 0.08(4) 48 O O15 0.375 0.375 0.4628(30) 0.174(14) Uiso 0.10(5) 48 _chemical_formula_sum 'Na0.26 O2.31 Ru0.01 Si' _chemical_formula_weight 71.89 _cell_formula_units_Z 192 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source O 443.167 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C Si 192.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Na 50.631 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 International_Tables_Vol_C Ru 1.547 0.000 0.000 19.2674 0.80852 12.9182 8.43467 4.86337 24.7997 1.56756 94.2928 5.37874 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_wavelength 1.540562 _diffrn_radiation_type Cu_K\a~1~ _pd_proc_ls_prof_R_factor 0.0444 _pd_proc_ls_prof_wR_factor 0.0606 _pd_proc_ls_prof_wR_expected 0.0598 _refine_ls_R_Fsqd_factor 0.11349 _pd_proc_ls_background_function ; GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 148.093 2: -103.222 3: 49.0362 4: -16.3916 5: 4.92265 6: -16.1140 7: 26.6737 8: -14.4236 9: 6.88823 10: 1.34373 ; _pd_spec_mounting ;sealed glass capillary .7mm outer diameter packing density 40% ; _pd_spec_mount_mode transmission _pd_spec_shape cylinder _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 1.7234 Correction is not refined. ; _exptl_absorpt_correction_T_min 0.02124 _exptl_absorpt_correction_T_max 0.07318 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 0.000 #2(GV) = -1.448 #3(GW) = 3.938 #4(GP) = 0.002 #5(LX) = 1.436 #6(LY) = 0.195 #7(S/L) = 0.0325 #8(H/L) = 0.0180 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.063 #15(L22) = 0.064 #16(L33) = 0.019 #17(L12) = 0.007 #18(L13) = 0.000 #19(L23) = 0.003 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2010-07-26T11:56:11 _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 3.0 _pd_meas_2theta_range_max 94.99 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 2.99179 _pd_proc_2theta_range_max 94.9818 _pd_proc_2theta_range_inc 0.01 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 1 o 1794474.6 1781148.6 180.00 14.27553 100.00 2 2 0 o 457061.5 454049.3 0.00 8.74194 14.45 3 1 1 o 254877.70 251366.73 0.00 7.45515 11.78 2 2 2 o 86607.31 65151.80 180.00 7.13777 1.22 4 0 0 o 6486.916 5957.100 0.00 6.18149 0.05 3 3 1 o 609491.4 638402.6 180.00 5.67252 16.57 4 2 2 o 10695.398 6001.079 180.00 5.04716 0.23 5 1 1 o 132770.45 120558.19 0.00 4.75851 2.58 3 3 3 o 152188.48 138599.97 0.00 4.75851 0.98 4 4 0 o 380291.1 374563.7 180.00 4.37097 3.12 5 3 1 o 11651.406 13778.230 0.00 4.17945 0.35 4 4 2 o 19336.451 15354.152 180.00 4.12099 0.28 6 2 0 o 127398.81 119188.40 0.00 3.90952 1.69 5 3 3 o 808412.9 807097.4 180.00 3.77067 9.95 6 2 2 o 24433.246 24196.420 180.00 3.72758 0.30 4 4 4 o 564.164 378.070 0.00 3.56888 0.00 5 5 1 o 62249.29 57746.86 0.00 3.46233 0.65 7 1 1 o 3234.019 3010.740 180.00 3.46233 0.03 6 4 2 o 386291.9 373666.7 180.00 3.30414 7.32 5 5 3 o 307.299 227.236 180.00 3.21904 0.00 7 3 1 o 10998.896 8215.928 0.00 3.21904 0.20 8 0 0 o 41782.89 36753.22 0.00 3.09074 0.08 7 3 3 o 118821.44 118208.51 180.00 3.02076 0.95 6 4 4 o 1205.160 1127.315 180.00 2.99846 0.01 6 6 0 o 561565.7 556853.2 0.00 2.91398 2.08 8 2 2 o 138612.33 138104.13 0.00 2.91398 1.04 7 5 1 o 60962.93 59458.11 0.00 2.85511 0.86 5 5 5 o 2724553.8 2752775.3 180.00 2.85511 6.44 6 6 2 o 878.839 946.972 180.00 2.83626 0.01 8 4 0 o 408479.2 396755.1 0.00 2.76445 2.72 9 1 1 o 7092.707 6876.389 180.00 2.71403 0.04 7 5 3 o 111742.07 108192.84 0.00 2.71403 1.42 8 4 2 o 41495.60 42263.93 0.00 2.69782 0.51 6 6 4 o 631800.7 610932.2 180.00 2.63579 3.83 9 3 1 o 203393.19 201408.83 0.00 2.59198 2.37 8 4 4 o 194596.13 182522.64 0.00 2.52358 1.08 9 3 3 o 3.244 3.493 180.00 2.48505 0.00 7 7 1 o 959.373 990.941 180.00 2.48505 0.01 7 5 5 o 56168.47 58508.15 180.00 2.48505 0.32 8 6 2 o 4321.663 3616.721 0.00 2.42458 0.05 10 2 0 o 10773.963 9419.001 0.00 2.42458 0.05 9 5 1 o 3288.089 2957.728 180.00 2.39035 0.03 7 7 3 o 61740.97 54767.75 0.00 2.39035 0.31 10 2 2 o 19494.648 18412.025 180.00 2.37926 0.09 6 6 6 o 1106368.6 1052873.9 0.00 2.37926 1.72 9 5 3 o 632.480 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0.00 1.05624 0.00 22 8 2 o 59634.77 36488.45 180.00 1.05241 0.00 16 12 12 o 131955.25 56027.30 0.00 1.06012 0.00 23 5 1 o 126221.73 80398.55 180.00 1.04956 0.01 19 13 5 o 64469.40 41115.32 180.00 1.04956 0.00 22 6 6 o 213378.86 179758.97 0.00 1.04861 0.01 18 14 6 o 10154.902 8459.910 180.00 1.04861 0.00 16 14 10 o 774.459 510.503 180.00 1.05241 0.00 _reflns_number_total 373 _reflns_limit_h_min 1 _reflns_limit_h_max 23 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 1.049 _reflns_d_resolution_low 14.276 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#