#------------------------------------------------------------------------------ #$Date: 2021-01-05 08:10:12 +0200 (Tue, 05 Jan 2021) $ #$Revision: 260506 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108736.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_2108736 _cell_angle_alpha 90.000 _cell_angle_beta 89.998 _cell_angle_gamma 90.000 _cell_length_a 15.5374 _cell_length_b 8.9703 _cell_length_c 22.5718 _exptl_crystal_F_000 2592.00 _reflns_d_resolution_high 0.6502 _cod_data_source_file rm5035200Ksup3.hkl _cod_data_source_block 200K _shelx_title ' Ag_NSP_F6_2_200K_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1406.46 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 11 -11 -1 4.98 76.10 170.12 o 10 -10 -1 1.15 -65.94 94.04 o 9 -9 -1 20.04 41.72 80.32 o 8 -8 -1 4.02 0.63 62.06 o 7 -7 -1 0.10 36.55 48.73 o 6 -6 -1 119.37 207.99 52.45 o 5 -5 -1 4.43 29.65 26.86 o 4 -4 -1 33.05 30.00 21.49 o 3 -3 -1 213.51 258.83 94.36 o 2 -2 -1 21.28 88.42 39.30 o 1 -1 -1 15.75 22.69 16.04 o -1 1 -1 1.09 2.52 10.69 o -2 2 -1 95.09 -1.68 22.34 o -3 3 -1 6.87 63.79 29.24 o -4 4 -1 40.42 67.80 29.17 o -5 5 -1 3.30 67.85 29.28 o -6 6 -1 0.08 40.13 45.29 o -7 7 -1 3.72 4.66 49.39 o -8 8 -1 0.74 123.49 72.12 o -9 9 -1 34.73 -15.40 82.37 o -10 10 -1 0.01 -60.40 94.63 o -11 11 -1 0.42 15.12 149.73 o 2 0 0 30.87 18.91 24.06 o 4 0 0 101.95 109.72 30.03 o 6 0 0 1978116.75 1789930.12 54498.32 o 8 0 0 29.74 2.29 25.35 o 10 0 0 6.28 -26.30 26.30 o 12 0 0 837050.62 795773.50 6906.05 o 14 0 0 25.46 50.53 45.79 o 16 0 0 5.17 71.29 60.52 o 18 0 0 60288.77 60517.14 1042.49 o 20 0 0 27.81 124.21 107.38 o 22 0 0 18.82 -49.41 173.93 o 1 1 0 9.13 20.74 7.86 o 3 1 0 13483.82 13154.68 239.88 o 5 1 0 468.40 399.95 44.31 o 7 1 0 33.15 21.17 16.51 o 9 1 0 30822.45 35865.34 299.63 o 11 1 0 202.85 181.82 34.65 o 13 1 0 20.54 11.47 43.72 o 15 1 0 639.90 926.68 129.45 o 17 1 0 24.43 96.47 56.77 o 19 1 0 13.55 75.31 66.70 o 21 1 0 47729.50 47137.21 853.30 o 23 1 0 9.43 -122.10 122.10 o 0 2 0 13459.86 13789.67 289.18 o 2 2 0 48.16 69.90 17.03 o 4 2 0 281.04 352.62 32.16 o 6 2 0 124485.39 139273.88 1090.42 o 8 2 0 237.21 231.40 28.17 o 10 2 0 198.03 168.31 30.46 o 12 2 0 4221.23 4756.69 130.24 o 14 2 0 24.28 -33.84 33.84 o 16 2 0 57.31 104.54 48.76 o 18 2 0 4171.31 4364.44 282.93 o 20 2 0 4.20 -29.56 70.26 o 22 2 0 1.66 39.35 158.53 o 1 3 0 248.79 323.34 33.63 o 3 3 0 1972404.75 1921728.00 21058.89 o 5 3 0 28.94 15.08 16.34 o 7 3 0 229.70 222.31 24.89 o 9 3 0 563004.62 537264.38 3213.01 o 11 3 0 17.58 40.07 28.10 o 13 3 0 18.41 12.72 32.59 o 15 3 0 121433.24 117868.93 928.02 o 17 3 0 3.39 28.10 54.88 o 19 3 0 11.22 -83.48 83.48 o 21 3 0 13433.86 14671.44 786.39 o 23 3 0 16.37 325.59 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184.58 o 1 7 0 6.34 57.90 35.40 o 3 7 0 4191.75 4790.04 162.17 o 5 7 0 31.83 -0.77 36.32 o 7 7 0 43.30 -22.18 38.38 o 9 7 0 824.90 582.79 68.07 o 11 7 0 44.04 -1.31 56.91 o 13 7 0 28.02 71.31 68.27 o 15 7 0 50206.07 54108.76 868.82 o 17 7 0 5.48 -142.45 142.45 o 19 7 0 7.07 -206.70 206.70 o 0 8 0 756.91 586.19 93.29 o 2 8 0 10.59 -35.49 35.49 o 4 8 0 12.44 -11.67 38.66 o 6 8 0 902.30 461.13 89.80 o 8 8 0 3.98 14.08 51.68 o 10 8 0 15.36 122.01 62.72 o 12 8 0 4041.37 4470.30 233.26 o 14 8 0 0.83 20.14 86.00 o 16 8 0 1.32 -84.55 205.60 o 18 8 0 632.14 1078.07 305.21 o 1 9 0 42.50 59.32 49.09 o 3 9 0 121430.73 118665.61 1020.94 o 5 9 0 34.26 67.79 59.34 o 7 9 0 14.51 43.68 65.06 o 9 9 0 62292.35 60689.43 1098.17 o 11 9 0 21.53 105.66 75.44 o 13 9 0 4.08 71.96 93.85 o 15 9 0 14121.49 14928.36 755.01 o 17 9 0 34.18 194.56 385.68 o 0 10 0 20553.79 19791.29 461.46 o 2 10 0 33.65 -12.79 64.20 o 4 10 0 34.30 92.47 64.49 o 6 10 0 4085.63 3943.74 223.48 o 8 10 0 21.46 64.48 75.64 o 10 10 0 49.04 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9.44 -9.79 9.79 o 5 1 1 237004.11 243512.38 2314.42 o 7 1 1 16.78 27.63 21.10 o 9 1 1 19.42 30.19 20.60 o 11 1 1 226360.69 228613.47 1471.61 o 13 1 1 53.78 121.89 37.45 o 15 1 1 29.62 -16.99 35.11 o 17 1 1 100111.09 101943.41 953.08 o 19 1 1 76.72 62.18 65.93 o 21 1 1 55.24 165.30 108.63 o 23 1 1 33210.65 33682.64 1579.81 o -22 2 1 6906.87 6535.40 402.37 o -20 2 1 42.68 -71.50 71.50 o -18 2 1 79.67 -3.90 54.48 o -16 2 1 96112.37 89402.82 852.12 o -14 2 1 23.04 -13.99 35.17 o -12 2 1 83.06 117.78 31.22 o -10 2 1 62225.06 60747.02 490.07 o -8 2 1 19.94 30.19 18.31 o -6 2 1 9.69 -11.58 14.73 o -4 2 1 230644.27 244774.70 2491.58 o -2 2 1 16.55 37.23 16.27 o 0 2 1 7.52 7.16 16.73 o 2 2 1 169.07 71.60 25.39 o 4 2 1 170.50 98.14 45.72 o 6 2 1 11.44 20.92 22.64 o 8 2 1 41714.56 41218.16 360.35 o 10 2 1 92.50 60.16 26.32 o 12 2 1 16.20 73.36 34.24 o 14 2 1 45288.43 41023.62 422.06 o 16 2 1 127.13 46.28 43.53 o 18 2 1 105.61 -35.32 55.38 o 20 2 1 14844.89 14679.33 398.08 o 22 2 1 68.83 -82.73 162.10 o -23 3 1 32.07 -47.07 123.36 o -21 3 1 41.45 -80.75 115.58 o -19 3 1 3317.00 2991.22 186.65 o -17 3 1 75.72 -33.06 55.01 o -15 3 1 72.73 20.15 46.33 o -13 3 1 14198.47 14309.79 246.60 o -11 3 1 3.91 -31.47 31.47 o -9 3 1 64.07 22.74 24.16 o -7 3 1 42559.91 40879.08 354.42 o -5 3 1 23.77 52.29 17.88 o -3 3 1 166.09 310.29 33.59 o -1 3 1 237983.31 246165.36 2333.13 o 1 3 1 180.59 188.85 25.44 o 3 3 1 12.21 1.32 16.07 o 5 3 1 79743.03 83280.55 1073.65 o 7 3 1 43.42 8.92 17.85 o 9 3 1 117.21 108.35 26.60 o 11 3 1 28493.57 29517.89 290.72 o 13 3 1 43.82 -13.30 31.58 o 15 3 1 5.27 -3.03 43.10 o 17 3 1 23473.07 22823.96 369.95 o 19 3 1 121.19 193.18 88.34 o 21 3 1 25.88 -123.74 123.74 o 23 3 1 1541.96 1332.82 349.32 o -22 4 1 15481.22 16207.20 709.01 o -20 4 1 25.12 -21.78 101.46 o -18 4 1 49.63 -59.45 59.45 o -16 4 1 16552.80 17452.08 324.74 o -14 4 1 5.60 -12.64 45.29 o -12 4 1 10.19 9.52 28.97 o -10 4 1 28752.43 29090.37 286.84 o -8 4 1 150.20 110.52 26.82 o -6 4 1 39.87 39.23 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102723.51 1025.81 o -5 9 1 110.05 31.53 57.04 o -3 9 1 5.05 14.46 48.55 o -1 9 1 106085.84 106212.12 900.87 o 1 9 1 13.34 44.84 48.16 o 3 9 1 128.95 -18.44 45.64 o 5 9 1 96153.77 91861.62 1043.54 o 7 9 1 9.52 2.43 63.22 o 9 9 1 61.74 12.49 65.72 o 11 9 1 56817.05 59733.55 826.70 o 13 9 1 62.71 53.77 89.89 o 15 9 1 70.91 111.41 152.61 o 17 9 1 15469.27 15520.46 1073.84 o -16 10 1 1673.25 1362.71 292.34 o -14 10 1 6.80 -195.70 195.70 o -12 10 1 43.85 80.06 185.56 o -10 10 1 0.89 79.14 83.51 o -8 10 1 83.89 87.92 80.75 o -6 10 1 94.43 12.09 97.32 o -4 10 1 23432.45 23620.11 366.01 o -2 10 1 88.07 111.94 56.82 o 0 10 1 9.60 24.06 56.61 o 2 10 1 16169.23 17011.44 302.26 o 4 10 1 65.06 -42.01 66.19 o 6 10 1 49.67 -56.04 62.80 o 8 10 1 56492.98 57991.09 823.37 o 10 10 1 0.01 150.19 92.65 o 12 10 1 42.66 -100.53 100.53 o 14 10 1 6344.65 6312.50 557.20 o 16 10 1 37.19 65.45 197.01 o -13 11 1 33170.46 33571.43 1883.65 o -11 11 1 3.88 -23.30 265.44 o -9 11 1 60.07 220.77 121.61 o -7 11 1 15282.38 14582.05 511.21 o -5 11 1 131.18 -12.46 78.43 o -3 11 1 68.63 -18.31 67.39 o -1 11 1 24588.46 23338.59 381.42 o 1 11 1 8.11 -61.99 61.99 o 3 11 1 12.26 -52.82 67.90 o 5 11 1 3167.94 3182.05 213.59 o 7 11 1 50.47 24.22 89.24 o 9 11 1 35.95 85.67 116.49 o 11 11 1 0.74 12.84 159.36 o 13 11 1 0.14 59.84 179.45 o -10 12 1 33844.69 36014.17 1813.32 o -8 12 1 54.53 121.73 146.03 o -6 12 1 32.41 -32.05 136.80 o -4 12 1 35000.25 34808.71 789.84 o -2 12 1 57.89 81.87 101.42 o 0 12 1 10.75 -58.62 79.02 o 2 12 1 47770.57 45820.01 705.61 o 4 12 1 7.03 -24.35 109.34 o 6 12 1 61.90 -2.48 141.76 o 8 12 1 6401.64 5591.90 450.46 o 10 12 1 0.17 -20.96 158.54 o -7 13 1 1492.97 1454.51 506.52 o -5 13 1 27.13 37.48 157.38 o -3 13 1 22.40 -40.41 138.64 o -1 13 1 12510.38 11982.63 538.15 o 1 13 1 18.81 -41.50 123.54 o 3 13 1 14.47 -125.79 125.79 o 5 13 1 15182.99 15411.45 685.17 o 7 13 1 37.02 -108.05 135.08 o -22 0 2 4.05 19.70 133.49 o -20 0 2 6216.39 6664.68 386.00 o -18 0 2 3.77 93.04 107.16 o -16 0 2 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