#------------------------------------------------------------------------------ #$Date: 2021-01-05 08:10:12 +0200 (Tue, 05 Jan 2021) $ #$Revision: 260506 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108737.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_2108737 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.9756 _cell_length_b 8.9756 _cell_length_c 22.6248 _exptl_crystal_F_000 1944.00 _reflns_d_resolution_high 0.7137 _cod_data_source_file rm5035300Ksup4.hkl _cod_data_source_block 300K _shelx_title ' Ag_NSP_F6_2_0m in R-3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 681.14 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z+1/2' '-x+y, -x, z' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+y+2/3, -x+1/3, z+1/3' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+y+1/3, -x+2/3, z+2/3' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z-1/2' 'x-y, x, -z' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x-y+2/3, x+1/3, -z+1/3' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x-y+1/3, x+2/3, -z+2/3' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 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 -1 2 0 2827.82 3104.94 36.05 o 0 3 0 463953.28 451000.53 5071.11 o -2 4 0 31239.98 33223.08 222.88 o -1 5 0 9909.00 10382.78 59.43 o -3 6 0 127291.91 119622.29 721.93 o 0 6 0 195749.41 189142.19 1111.52 o -2 7 0 505.93 561.23 19.49 o -4 8 0 0.63 7.52 6.99 o -1 8 0 1.87 2.15 6.71 o -3 9 0 26150.85 25301.27 150.90 o 0 9 0 13104.18 13412.26 167.82 o -5 10 0 4569.61 4535.11 87.72 o -2 10 0 1298.26 1341.14 45.22 o -4 11 0 12476.35 12783.56 132.29 o -6 12 0 5030.05 5396.49 140.39 o -3 12 0 2650.84 2834.68 244.15 o -2 3 1 56973.77 58773.47 242.47 o -1 4 1 19863.25 19805.31 92.44 o -3 5 1 9326.24 9028.47 57.68 o -5 6 1 53098.06 53395.96 225.37 o -2 6 1 13148.75 13173.08 83.59 o -4 7 1 6254.60 6307.66 51.22 o -1 7 1 21463.08 21428.54 128.71 o -6 8 1 9932.06 9624.07 87.37 o -3 8 1 2778.44 2784.96 34.44 o -8 9 1 21624.19 21607.63 154.81 o -5 9 1 21766.68 21648.93 118.65 o -2 9 1 18361.36 17951.75 135.34 o -7 10 1 4922.48 5091.34 71.65 o -4 10 1 2983.34 2856.28 45.62 o -1 10 1 10658.28 10467.35 117.67 o -9 11 1 3167.58 3001.15 67.82 o -6 11 1 4656.82 4522.58 74.67 o -3 11 1 475.93 474.06 28.62 o -8 12 1 6527.23 6437.79 169.42 o -5 12 1 8124.31 8119.40 127.48 o 0 1 2 21116.71 20739.57 129.42 o -2 2 2 5803.99 5698.23 65.24 o -1 3 2 6444.91 6752.82 36.52 o -3 4 2 1937.46 2146.91 20.52 o 0 4 2 1093.61 1163.03 22.11 o -5 5 2 30026.11 30001.23 186.22 o -2 5 2 8406.52 8355.41 54.56 o -4 6 2 216.64 172.61 9.88 o -1 6 2 910.47 993.34 22.90 o -6 7 2 315.00 356.19 18.00 o -3 7 2 149.77 195.15 10.17 o 0 7 2 577.40 522.10 31.64 o -8 8 2 18106.69 17766.50 208.68 o -5 8 2 19288.93 19421.65 122.44 o -2 8 2 2807.86 2866.52 42.31 o -7 9 2 2144.62 2206.87 49.31 o -4 9 2 467.95 458.07 19.77 o -1 9 2 285.04 250.62 20.74 o -9 10 2 1648.99 1617.17 52.44 o -6 10 2 273.74 246.51 15.52 o -3 10 2 539.02 588.05 49.50 o 0 10 2 1501.23 1506.01 73.46 o -8 11 2 17559.41 16892.98 160.51 o -5 11 2 7016.83 6630.98 94.97 o -2 11 2 1258.26 1126.31 48.57 o -7 12 2 2008.37 2198.83 78.80 o -4 12 2 433.82 555.69 71.00 o -1 2 3 5608.54 5771.91 33.98 o -2 4 3 132550.41 136641.47 679.59 o -4 5 3 9480.36 9478.47 56.99 o -1 5 3 25253.98 25618.05 111.98 o -3 6 3 8603.12 9046.37 60.97 o -5 7 3 10075.35 10071.78 74.19 o -2 7 3 3313.87 3555.89 39.16 o -7 8 3 2750.15 2868.71 53.18 o -4 8 3 15372.71 15175.33 91.64 o -1 8 3 902.64 939.39 32.58 o -6 9 3 705.99 671.82 27.55 o -3 9 3 624.31 619.30 25.85 o 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17.71 o -3 11 4 2864.07 3006.69 61.45 o -8 12 4 9364.37 8898.73 274.69 o -5 12 4 26734.39 25178.53 431.15 o -1 3 5 16478.56 15810.48 77.42 o -3 4 5 20414.46 20568.31 94.95 o -2 5 5 27371.23 27263.01 117.52 o -4 6 5 46890.96 46094.78 213.93 o -1 6 5 51475.01 50924.11 225.89 o -6 7 5 12796.24 12476.66 107.27 o -3 7 5 787.13 913.72 25.82 o -5 8 5 9092.36 9045.55 83.86 o -2 8 5 29753.87 29897.75 184.11 o -7 9 5 12019.74 11870.09 128.16 o -4 9 5 29313.12 28808.49 178.43 o -1 9 5 21785.73 21999.73 176.58 o -9 10 5 2486.23 2378.62 73.93 o -6 10 5 2893.26 3011.62 53.33 o -3 10 5 1662.21 1783.03 52.04 o -8 11 5 755.37 694.88 42.19 o -5 11 5 7976.16 7954.36 107.00 o -2 11 5 10912.65 10948.38 140.26 o -7 12 5 9300.36 8859.82 211.14 o -4 12 5 10243.20 10599.91 350.88 o 0 0 6 83032.70 93767.62 2722.79 o -1 2 6 307762.47 309706.28 3625.33 o -3 3 6 53587.54 53449.54 303.38 o 0 3 6 13626.23 12443.35 96.23 o -2 4 6 156013.66 156255.05 1034.89 o -4 5 6 56325.03 55417.11 225.53 o -1 5 6 52048.14 51073.83 213.12 o -6 6 6 28794.25 28293.43 236.85 o -3 6 6 18812.77 18421.56 105.21 o 0 6 6 12509.25 11968.57 121.83 o -5 7 6 39625.95 39691.29 223.90 o -2 7 6 16458.25 16503.07 134.33 o -7 8 6 10710.79 10671.11 127.95 o -4 8 6 16495.23 15740.25 116.59 o -1 8 6 16204.16 15987.83 136.29 o -9 9 6 128.77 83.74 28.33 o -6 9 6 24.84 15.06 8.39 o -3 9 6 134.43 126.96 17.66 o 0 9 6 6595.34 7055.24 130.81 o -8 10 6 12991.99 13373.33 161.31 o -5 10 6 9699.46 10085.84 102.99 o -2 10 6 5900.05 6160.14 100.32 o -10 11 6 3296.83 3315.45 248.98 o -7 11 6 576.66 652.81 56.31 o -4 11 6 575.69 548.98 35.38 o -1 11 6 113.27 9.50 53.84 o -6 12 6 1106.85 1144.35 62.61 o -2 3 7 6404.41 7314.62 44.79 o -1 4 7 45316.64 46028.64 233.14 o -3 5 7 3841.94 3807.00 35.27 o -5 6 7 23376.64 22381.73 125.51 o -2 6 7 14368.85 14211.20 102.72 o -4 7 7 457.68 354.01 16.92 o -1 7 7 17194.78 17082.17 148.57 o -6 8 7 9015.55 9304.68 101.88 o -3 8 7 209.95 150.31 13.63 o -8 9 7 2934.72 2962.03 69.07 o -5 9 7 4897.83 4991.06 64.14 o 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