#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:16 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180902 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104205.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104205_Fobs loop_ _publ_author_name 'Udovenko, Anatoly A.' 'Laptash, Natalia M.' _publ_section_title ; Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 527 _journal_page_last 533 _journal_volume 64 _journal_year 2008 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'I -2ya' _symmetry_space_group_name_H-M 'I 1 a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.110 _cell_angle_gamma 90.000 _cell_length_a 14.3384 _cell_length_b 5.9804 _cell_length_c 14.4524 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.5645 _cod_data_source_file bp5012198Ksup4.hkl _cod_data_source_block 198K #BEGIN Tags that were not found in dictionaries: _shelx_title ' m9 in Ia' _shelx_refln_list_code 4 _shelx_f_calc_maximum 476.07 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -4 1 -25 1.89 7.14 11.22 o -2 1 -25 1.75 13.26 12.24 o 0 1 -25 2.74 10.20 11.22 o 2 1 -25 4.69 32.65 13.26 o 4 1 -25 1.90 6.12 12.24 o -1 2 -25 1.36 -2.04 11.22 o 1 2 -25 1.42 -10.20 10.20 o -2 0 -24 487.97 524.43 33.74 o 0 0 -24 4523.89 4395.14 206.57 o 2 0 -24 216.36 168.50 20.42 o 4 0 -24 2914.56 2822.80 134.12 o 6 0 -24 2448.16 2657.00 120.49 o 8 0 -24 249.21 252.27 24.51 o -3 1 -24 487.08 506.02 32.71 o -1 1 -24 2303.63 2152.44 109.11 o 1 1 -24 1176.69 1123.37 62.52 o 3 1 -24 567.87 561.75 25.31 o 5 1 -24 3637.26 3573.38 118.50 o 7 1 -24 151.47 80.65 16.34 o -2 2 -24 388.38 399.55 28.61 o 0 2 -24 2353.31 2513.06 119.42 o 2 2 -24 188.84 177.67 19.40 o 4 2 -24 2052.45 1958.93 98.72 o 6 2 -24 2198.49 2238.71 113.17 o -1 3 -24 1993.48 2164.04 101.78 o 1 3 -24 1180.55 1252.45 65.59 o 3 3 -24 503.38 479.46 33.74 o 5 3 -24 3514.12 3251.25 164.37 o -2 1 -23 61.18 72.46 14.29 o 0 1 -23 10.25 16.33 10.20 o 2 1 -23 16.87 7.70 7.11 o 4 1 -23 21.46 12.11 8.27 o 6 1 -23 10.95 6.21 8.27 o 8 1 -23 39.27 14.08 9.00 o 10 1 -23 12.55 7.35 9.00 o -1 2 -23 4.05 2.04 10.20 o 1 2 -23 1.66 8.16 9.18 o 3 2 -23 15.08 14.29 11.22 o 5 2 -23 2.76 -4.08 10.20 o 7 2 -23 11.19 12.24 12.24 o 9 2 -23 0.35 1.02 8.66 o 0 3 -23 43.65 56.13 13.27 o 2 3 -23 68.02 72.46 15.31 o 4 3 -23 23.30 7.14 11.22 o 6 3 -23 20.94 6.12 12.25 o 8 3 -23 25.06 5.10 13.27 o -5 4 -23 1.68 -11.22 11.22 o 1 4 -23 39.91 39.80 13.27 o 3 4 -23 6.84 18.37 12.24 o 5 4 -23 4.95 6.12 12.24 o -2 0 -22 6936.80 6390.99 291.50 o 0 0 -22 133.23 112.30 16.33 o 2 0 -22 8816.25 8114.94 374.91 o 4 0 -22 1520.02 1458.74 73.91 o 6 0 -22 3533.42 3459.59 159.32 o 8 0 -22 3258.12 3281.72 153.96 o 10 0 -22 325.48 302.40 25.54 o 12 0 -22 4161.21 4307.06 194.83 o -1 1 -22 1869.77 1819.60 90.47 o 1 1 -22 2472.31 2463.97 82.70 o 3 1 -22 5574.89 5136.87 168.14 o 5 1 -22 25.30 14.38 9.69 o 7 1 -22 3084.89 3192.79 105.88 o 9 1 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0.41 0.86 6.83 o 7 2 -21 0.43 -2.58 10.20 o 9 2 -21 37.50 20.06 8.27 o 11 2 -21 1.28 3.06 8.66 o 13 2 -21 4.53 11.18 13.78 o 2 3 -21 11.95 5.10 9.18 o 4 3 -21 10.87 3.06 9.18 o 6 3 -21 17.01 19.39 11.22 o 8 3 -21 6.03 4.08 11.22 o 10 3 -21 34.27 34.70 14.29 o 12 3 -21 25.50 30.65 10.02 o -5 4 -21 115.79 164.35 19.40 o 3 4 -21 39.16 44.90 13.27 o 5 4 -21 55.83 38.78 13.27 o 7 4 -21 7.51 3.06 11.22 o 9 4 -21 11.77 3.06 13.27 o -4 5 -21 1.97 -4.08 11.22 o -2 5 -21 2.13 7.14 11.22 o 0 5 -21 35.67 54.09 13.27 o 2 5 -21 6.63 11.22 7.94 o 4 5 -21 1.38 5.10 11.22 o 6 5 -21 69.28 84.71 16.33 o 8 5 -21 53.41 62.66 13.78 o -1 6 -21 18.35 18.37 12.25 o 1 6 -21 21.67 22.53 9.00 o 0 0 -20 8986.65 9028.70 386.57 o 2 0 -20 687.07 647.79 37.86 o 4 0 -20 7857.83 7644.71 353.04 o 6 0 -20 5031.63 5397.61 232.28 o 8 0 -20 2213.02 2205.35 103.99 o 10 0 -20 5137.48 4991.36 224.89 o 12 0 -20 99.83 65.33 15.31 o 14 0 -20 2467.51 2521.36 122.57 o -1 1 -20 4887.80 4999.09 218.71 o 1 1 -20 2783.06 2640.72 72.48 o 3 1 -20 1050.92 994.26 38.41 o 5 1 -20 7520.46 7355.48 307.21 o 7 1 -20 279.96 247.21 22.47 o 9 1 -20 4188.73 4192.47 134.62 o 11 1 -20 2609.95 2653.66 94.84 o 13 1 -20 728.81 747.99 31.11 o 15 1 -20 3028.41 2956.24 100.34 o -4 2 -20 4960.54 4522.16 197.84 o 2 2 -20 510.51 492.87 30.68 o 4 2 -20 2863.75 2745.13 90.16 o 6 2 -20 3486.86 3447.94 113.06 o 8 2 -20 85.16 111.27 11.55 o 10 2 -20 3313.44 3216.51 108.91 o 12 2 -20 770.24 823.65 69.59 o 14 2 -20 1426.23 1527.39 88.23 o 3 3 -20 540.42 532.78 33.75 o 5 3 -20 4447.85 4276.11 202.54 o 7 3 -20 266.86 212.46 22.47 o 9 3 -20 2702.23 2741.87 131.99 o 11 3 -20 2400.21 2426.52 83.37 o 13 3 -20 406.55 434.61 22.40 o -6 4 -20 3367.28 3339.28 135.43 o 2 4 -20 447.61 428.30 29.64 o 4 4 -20 4563.80 4340.01 207.76 o 6 4 -20 3445.09 3415.79 159.26 o 8 4 -20 1296.50 1334.17 65.63 o 10 4 -20 3525.96 3646.17 171.66 o 12 4 -20 105.75 121.47 19.39 o -5 5 -20 3918.92 4042.47 159.50 o -3 5 -20 691.09 744.82 37.85 o -1 5 -20 3409.51 3726.15 141.64 o 1 5 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151.09 14.29 o 4 3 -19 9.87 14.80 7.65 o 6 3 -19 30.19 37.76 12.25 o 8 3 -19 50.56 29.60 11.23 o 10 3 -19 43.02 18.37 7.94 o 12 3 -19 52.64 16.84 8.66 o 14 3 -19 76.54 98.07 11.89 o 3 4 -19 15.74 5.10 9.18 o 5 4 -19 6.37 2.04 9.18 o 7 4 -19 38.77 46.94 13.27 o 9 4 -19 1.15 12.24 12.24 o 11 4 -19 28.77 4.08 11.23 o 13 4 -19 2.50 -9.18 11.22 o -6 5 -19 105.17 152.10 17.35 o -4 5 -19 46.88 64.29 13.27 o -2 5 -19 54.71 62.26 13.27 o 0 5 -19 20.66 28.57 11.22 o 4 5 -19 18.09 10.20 11.22 o 6 5 -19 42.19 42.86 13.27 o 8 5 -19 27.00 27.55 12.25 o 10 5 -19 61.23 83.51 11.48 o -5 6 -19 7.35 -4.08 12.24 o -3 6 -19 18.88 12.25 12.25 o -1 6 -19 61.42 87.77 15.31 o 1 6 -19 51.17 72.46 14.29 o 3 6 -19 9.17 1.90 7.55 o 5 6 -19 7.74 17.75 8.27 o 7 6 -19 27.70 21.43 11.23 o 9 6 -19 48.28 57.15 14.29 o -2 7 -19 107.62 152.09 19.39 o 0 7 -19 17.54 16.33 13.27 o 2 7 -19 91.52 127.59 18.37 o -6 0 -18 1406.27 1378.91 69.82 o -4 0 -18 2418.71 2237.41 110.38 o -2 0 -18 2824.05 2641.84 127.13 o 0 0 -18 267.21 251.77 19.41 o 2 0 -18 5704.29 5546.87 181.26 o 4 0 -18 2212.16 2309.85 154.07 o 6 0 -18 2846.53 3096.92 98.56 o 8 0 -18 4774.56 4713.01 212.43 o 10 0 -18 383.23 389.38 27.59 o 12 0 -18 7725.89 7617.09 333.51 o 16 0 -18 1484.09 1581.34 81.07 o 18 0 -18 2618.22 2996.35 143.22 o -7 1 -18 6780.32 7007.09 319.27 o -5 1 -18 71.15 89.82 13.27 o -3 1 -18 10096.77 9973.50 455.33 o -1 1 -18 2164.88 2084.41 57.88 o 1 1 -18 3451.75 3475.24 90.91 o 3 1 -18 11831.33 12198.68 269.43 o 5 1 -18 43.94 56.54 10.90 o 7 1 -18 5147.11 5351.86 139.63 o 9 1 -18 2526.75 2468.82 83.49 o 11 1 -18 3140.53 3076.00 99.39 o 13 1 -18 3446.73 3318.85 110.81 o 15 1 -18 63.02 48.60 10.03 o 17 1 -18 2553.69 2704.88 92.52 o -4 2 -18 2997.03 3048.88 138.54 o -2 2 -18 10123.66 9907.28 451.93 o 0 2 -18 173.26 184.83 17.36 o 2 2 -18 12533.92 12060.60 389.44 o 4 2 -18 2464.90 2411.02 57.74 o 6 2 -18 4234.82 4195.70 141.56 o 8 2 -18 4859.22 4703.97 153.88 o 10 2 -18 91.32 101.98 34.19 o 12 2 -18 6097.89 6028.31 193.62 o 14 2 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3932.25 4001.67 181.33 o 9 5 -18 1472.36 1448.56 50.85 o 11 5 -18 1951.77 1910.69 62.50 o -6 6 -18 2360.75 2274.49 101.94 o -4 6 -18 1791.59 1787.81 81.17 o -2 6 -18 4657.12 4638.58 188.04 o 0 6 -18 28.57 23.47 11.23 o 2 6 -18 5907.33 5669.90 233.81 o 4 6 -18 1068.34 1075.95 38.94 o 6 6 -18 2289.62 2354.54 76.05 o 8 6 -18 3077.61 3208.47 135.23 o 10 6 -18 88.01 103.09 16.33 o -5 7 -18 10.14 42.86 14.29 o -3 7 -18 3644.36 3689.76 151.02 o -1 7 -18 1521.69 1607.13 70.81 o 1 7 -18 1573.50 1659.80 72.88 o 3 7 -18 3236.86 3344.39 138.40 o 5 7 -18 21.92 25.51 12.25 o -6 1 -17 400.15 409.92 25.56 o -4 1 -17 116.78 127.61 13.27 o -2 1 -17 143.96 155.21 17.87 o 0 1 -17 97.87 94.15 6.86 o 2 1 -17 42.53 22.28 4.19 o 4 1 -17 35.15 23.96 4.45 o 6 1 -17 107.88 67.61 13.92 o 8 1 -17 23.69 14.81 4.96 o 10 1 -17 55.94 25.79 7.84 o 12 1 -17 6.83 6.89 7.65 o 14 1 -17 22.50 9.18 7.94 o 16 1 -17 24.76 52.00 9.72 o 18 1 -17 5.77 -4.08 8.66 o -5 2 -17 104.59 114.18 8.57 o -3 2 -17 82.67 99.01 14.29 o -1 2 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130.23 130.67 13.27 o -4 5 -17 34.53 46.94 11.23 o -2 5 -17 30.32 25.51 7.22 o 0 5 -17 83.35 103.09 14.29 o 4 5 -17 23.28 17.35 10.20 o 6 5 -17 42.46 28.57 11.23 o 8 5 -17 33.57 44.90 13.27 o 10 5 -17 20.13 24.98 7.55 o -7 6 -17 37.43 44.90 13.27 o -5 6 -17 165.60 176.64 16.34 o -3 6 -17 143.63 168.46 15.31 o -1 6 -17 62.31 104.10 15.31 o 1 6 -17 17.37 7.14 10.20 o 3 6 -17 65.80 102.06 15.31 o 5 6 -17 101.05 118.87 11.55 o 7 6 -17 31.53 38.78 12.25 o 9 6 -17 52.94 86.75 15.31 o -6 7 -17 29.80 24.49 13.27 o -4 7 -17 49.07 53.07 15.31 o -2 7 -17 12.18 11.22 12.24 o 0 7 -17 16.23 30.61 12.25 o 2 7 -17 28.12 23.47 12.25 o 4 7 -17 29.15 30.61 12.25 o 6 7 -17 71.24 81.65 15.31 o 8 7 -17 128.91 163.34 18.38 o -6 0 -16 7345.41 6951.10 325.22 o -4 0 -16 5180.84 5256.55 236.46 o -2 0 -16 2381.18 2190.10 106.36 o 0 0 -16 3997.60 4067.96 187.37 o 2 0 -16 1329.19 1212.74 44.63 o 4 0 -16 2823.84 2918.53 96.15 o 6 0 -16 5273.24 5366.14 174.83 o 8 0 -16 130.88 133.08 10.45 o 10 0 -16 7529.12 7118.07 232.05 o 12 0 -16 987.58 1049.27 53.28 o 14 0 -16 2370.92 2249.13 109.21 o 16 0 -16 2566.73 2344.90 113.38 o 18 0 -16 1015.09 1202.58 64.53 o -5 1 -16 9562.07 9770.32 425.63 o -3 1 -16 1257.29 1278.09 45.37 o -1 1 -16 7491.05 7337.56 237.57 o 1 1 -16 4571.65 4323.64 115.43 o 3 1 -16 1218.82 1223.21 30.65 o 5 1 -16 10058.85 9819.03 222.51 o 7 1 -16 485.00 453.05 29.66 o 9 1 -16 7454.39 7504.89 168.85 o 11 1 -16 4899.52 4824.31 156.19 o 13 1 -16 1008.42 1012.02 38.03 o 15 1 -16 5339.77 5264.20 167.27 o 17 1 -16 298.96 242.11 16.24 o 19 1 -16 2702.46 2705.41 91.11 o -6 2 -16 7911.57 7634.15 318.31 o -4 2 -16 16608.94 16370.36 731.82 o -2 2 -16 2189.97 2205.79 103.12 o 0 2 -16 23111.97 23232.34 1085.20 o 2 2 -16 1749.60 1620.31 47.70 o 4 2 -16 16401.09 16776.26 380.78 o 6 2 -16 7931.71 8173.04 187.10 o 8 2 -16 3175.72 3266.17 73.57 o 10 2 -16 9299.65 9142.46 237.98 o 12 2 -16 186.82 219.04 13.72 o 14 2 -16 2938.68 2935.79 96.73 o 16 2 -16 2230.67 2084.01 74.60 o 18 2 -16 932.25 1007.35 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