#------------------------------------------------------------------------------ #$Date: 2019-06-29 07:07:33 +0300 (Sat, 29 Jun 2019) $ #$Revision: 216640 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021693.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_2021693 _cell_angle_alpha 90.000 _cell_angle_beta 91.864 _cell_angle_gamma 90.000 _cell_length_a 19.9216 _cell_length_b 5.2391 _cell_length_c 13.0860 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7217 _cod_data_source_file qs3085AgLsup2.hkl _cod_data_source_block AgL _shelx_title ' AgL in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 6459.35 6308.67 98.30 o 4 0 0 3375.70 3440.46 107.87 o 5 0 0 3921.84 4065.75 97.75 o 6 0 0 9865.14 9451.00 173.58 o 7 0 0 4686.39 4800.51 104.54 o 8 0 0 14239.87 15130.29 170.21 o 9 0 0 21400.97 22508.52 226.47 o 10 0 0 6960.88 6984.39 113.04 o 11 0 0 62.66 54.79 12.96 o 12 0 0 3335.97 3437.21 72.38 o 13 0 0 9503.56 10603.97 131.47 o 14 0 0 1441.58 1689.83 44.78 o 15 0 0 249.48 240.73 19.87 o 16 0 0 124.00 98.51 13.84 o 17 0 0 23.97 35.59 9.63 o 18 0 0 1408.41 1486.29 47.75 o 19 0 0 2485.41 2703.41 74.43 o 20 0 0 89.59 138.61 36.74 o 21 0 0 163.95 209.89 49.33 o 22 0 0 1263.51 1276.79 99.54 o 23 0 0 1.63 37.16 31.13 o 24 0 0 228.12 229.69 39.26 o 25 0 0 0.13 -29.43 29.43 o 1 1 0 391.97 403.67 8.31 o 2 1 0 1006.44 982.62 12.95 o 3 1 0 15620.95 15677.54 86.35 o 4 1 0 1635.77 1794.86 20.37 o 5 1 0 3093.04 3274.38 37.83 o 6 1 0 506.01 512.98 13.91 o 7 1 0 29.74 9.13 4.79 o 8 1 0 968.88 1071.25 22.36 o 9 1 0 800.93 869.97 21.62 o 10 1 0 1027.58 1105.58 29.34 o 11 1 0 0.08 27.28 8.45 o 12 1 0 42.52 22.53 7.17 o 13 1 0 35.58 20.95 6.13 o 14 1 0 32.47 22.79 6.76 o 15 1 0 172.18 154.52 10.69 o 16 1 0 880.65 892.82 30.79 o 17 1 0 6.05 8.98 6.72 o 18 1 0 271.11 283.56 17.43 o 19 1 0 159.17 159.95 12.51 o 20 1 0 156.00 194.60 25.43 o 21 1 0 6.52 6.77 13.58 o 22 1 0 0.13 -16.79 16.79 o 23 1 0 43.99 50.93 16.79 o 24 1 0 14.19 36.28 19.06 o 25 1 0 20.93 20.42 17.17 o 26 1 0 21.84 -2.52 25.78 o 0 2 0 29262.23 28006.46 350.79 o 1 2 0 4341.49 4119.71 32.88 o 2 2 0 8845.86 8618.59 64.42 o 3 2 0 6518.32 6298.22 41.12 o 4 2 0 4974.50 5004.90 41.61 o 5 2 0 284.55 293.03 10.02 o 6 2 0 1182.95 1116.62 20.38 o 7 2 0 2512.70 2378.08 31.58 o 8 2 0 1966.25 1858.71 29.44 o 9 2 0 12448.25 12298.80 136.82 o 10 2 0 10311.93 10307.42 118.01 o 11 2 0 3458.45 3326.12 52.71 o 12 2 0 6297.01 6336.41 86.25 o 13 2 0 1673.51 1684.61 34.60 o 14 2 0 10.47 27.87 6.99 o 15 2 0 19.05 2.42 5.78 o 16 2 0 839.17 788.15 27.88 o 17 2 0 489.92 465.97 22.04 o 18 2 0 2048.30 2097.71 55.28 o 19 2 0 1242.55 1291.46 47.39 o 20 2 0 624.71 602.96 44.41 o 21 2 0 167.49 187.34 27.40 o 22 2 0 180.35 211.17 29.82 o 23 2 0 59.55 33.21 30.43 o 24 2 0 23.35 44.01 18.17 o 25 2 0 0.18 -13.59 21.30 o 26 2 0 0.85 28.72 22.68 o 1 3 0 0.69 -3.37 3.37 o 2 3 0 1497.36 1428.20 22.83 o 3 3 0 5764.36 5778.91 46.51 o 4 3 0 177.94 166.63 8.84 o 5 3 0 2292.08 2288.54 31.09 o 6 3 0 2454.57 2449.73 35.65 o 7 3 0 830.36 813.75 21.89 o 8 3 0 193.66 181.75 9.02 o 9 3 0 27.35 16.49 4.49 o 10 3 0 871.21 900.19 17.66 o 11 3 0 18.50 12.74 5.77 o 12 3 0 158.49 168.98 12.08 o 13 3 0 696.56 706.15 25.77 o 14 3 0 172.29 186.84 15.08 o 15 3 0 1130.29 1199.25 37.40 o 16 3 0 263.71 271.54 18.63 o 17 3 0 8.51 8.86 8.76 o 18 3 0 1.41 14.10 8.78 o 19 3 0 425.82 446.25 32.64 o 20 3 0 23.49 20.09 15.80 o 21 3 0 284.02 274.73 33.00 o 22 3 0 233.52 228.41 37.22 o 23 3 0 0.10 -17.57 26.14 o 24 3 0 1.07 38.54 29.08 o 0 4 0 1106.21 1167.84 34.50 o 1 4 0 5230.71 5511.28 58.40 o 2 4 0 3269.46 3321.92 43.30 o 3 4 0 15.62 17.07 6.69 o 4 4 0 82.99 67.31 9.54 o 5 4 0 215.41 210.94 13.56 o 6 4 0 7.03 1.77 6.87 o 7 4 0 3879.52 3772.42 59.53 o 8 4 0 3655.24 3640.74 58.98 o 9 4 0 1279.08 1222.06 33.47 o 10 4 0 376.95 373.62 19.54 o 11 4 0 1145.40 1126.69 30.78 o 12 4 0 849.80 802.86 28.87 o 13 4 0 10.89 3.50 6.83 o 14 4 0 20.65 22.87 15.84 o 15 4 0 289.92 273.34 30.05 o 16 4 0 240.80 216.37 25.23 o 17 4 0 245.84 268.29 28.64 o 18 4 0 46.68 35.52 18.96 o 19 4 0 8.25 -10.36 15.96 o 20 4 0 739.39 813.35 63.59 o 21 4 0 417.38 440.21 91.22 o 22 4 0 16.49 109.76 65.32 o 1 5 0 48.73 47.63 13.95 o 2 5 0 177.30 149.06 16.43 o 3 5 0 392.04 386.18 22.28 o 4 5 0 1342.49 1352.57 41.65 o 5 5 0 557.66 534.85 27.94 o 6 5 0 382.07 412.85 27.45 o 7 5 0 262.74 245.84 21.59 o 8 5 0 3.95 -0.55 11.86 o 9 5 0 53.65 27.99 10.49 o 10 5 0 1.05 -11.87 11.87 o 11 5 0 283.26 312.75 29.44 o 12 5 0 169.12 132.16 21.63 o 13 5 0 298.32 309.95 31.18 o 14 5 0 288.88 290.70 31.01 o 15 5 0 441.43 454.03 40.96 o 16 5 0 30.19 33.37 25.51 o 17 5 0 193.73 183.45 56.68 o 18 5 0 125.34 93.56 31.43 o 19 5 0 10.65 -6.58 38.12 o 0 6 0 24.71 10.20 20.04 o 1 6 0 275.11 293.94 31.33 o 2 6 0 828.13 772.89 53.69 o 3 6 0 172.14 175.88 29.41 o 4 6 0 8.08 4.47 15.97 o 5 6 0 46.24 31.11 14.69 o 6 6 0 7.61 12.74 15.80 o 7 6 0 134.37 160.47 27.12 o 8 6 0 394.16 345.03 38.68 o 9 6 0 5.61 -8.34 20.25 o 10 6 0 124.53 162.42 32.97 o 11 6 0 822.06 831.64 64.45 o 12 6 0 93.93 48.08 29.24 o 13 6 0 1.89 -35.41 35.41 o 14 6 0 6.67 -23.60 23.60 o 15 6 0 5.44 11.31 23.02 o 1 7 0 105.28 143.05 40.08 o 2 7 0 48.68 45.28 27.86 o 3 7 0 34.50 92.30 65.42 o 4 7 0 142.72 34.25 47.58 o 5 7 0 341.94 343.01 92.59 o -27 1 1 270.79 339.57 77.64 o -26 1 1 99.70 124.41 37.32 o -25 1 1 338.55 373.14 48.78 o -24 1 1 1260.64 1436.70 70.04 o -23 1 1 127.54 161.14 26.55 o -22 1 1 0.91 10.79 15.88 o -21 1 1 275.28 282.75 30.97 o -20 1 1 1.94 9.20 13.11 o -19 1 1 501.83 548.26 37.92 o -18 1 1 1181.88 1277.61 24.52 o -17 1 1 1155.48 1300.43 37.86 o -16 1 1 941.59 982.54 30.84 o -15 1 1 9856.64 10303.76 115.51 o -14 1 1 5915.60 5999.01 150.17 o -13 1 1 2125.27 2102.23 36.34 o -12 1 1 1013.24 882.79 18.16 o -11 1 1 4555.90 4271.73 150.96 o -10 1 1 0.07 1.88 3.23 o -9 1 1 7374.91 7753.21 69.58 o -8 1 1 182.84 165.19 6.92 o -7 1 1 5164.82 5273.44 41.74 o -6 1 1 17408.38 17718.97 119.09 o -5 1 1 71977.80 70122.06 792.73 o -4 1 1 4346.15 5064.47 43.63 o -3 1 1 8209.25 8078.80 64.69 o -2 1 1 24474.46 24019.73 107.94 o -1 1 1 6287.29 6462.40 64.22 o 0 1 1 695.00 695.65 9.34 o 1 1 1 26.26 38.38 3.39 o 2 1 1 1643.41 1629.43 17.76 o 3 1 1 7467.94 7386.30 55.24 o 4 1 1 31265.06 31013.73 157.82 o 5 1 1 9471.62 9227.75 73.41 o 6 1 1 5266.42 5333.35 42.30 o 7 1 1 28756.32 28931.95 220.98 o 8 1 1 10790.98 11296.77 105.90 o 9 1 1 3.19 4.70 4.95 o 10 1 1 351.70 400.11 15.89 o 11 1 1 329.01 320.81 15.68 o 12 1 1 1485.43 1492.16 32.64 o 13 1 1 8871.34 8761.70 139.42 o 14 1 1 2942.33 2977.76 71.19 o 15 1 1 3149.56 3101.15 65.87 o 16 1 1 2357.96 2515.63 63.94 o 17 1 1 4128.84 4393.52 67.06 o 18 1 1 192.41 189.89 15.33 o 19 1 1 332.27 390.29 25.40 o 20 1 1 92.41 76.40 11.90 o 21 1 1 122.88 79.58 16.36 o 22 1 1 491.49 453.63 33.75 o 23 1 1 1210.30 1196.47 54.14 o 24 1 1 193.93 207.37 28.63 o 25 1 1 153.20 190.27 41.26 o 26 1 1 566.77 527.79 103.84 o -26 2 1 0.12 -18.41 18.41 o -25 2 1 114.38 45.01 30.35 o -24 2 1 32.15 30.87 23.77 o -23 2 1 24.55 17.72 19.03 o -22 2 1 106.26 114.85 24.44 o -21 2 1 230.20 187.88 27.06 o -20 2 1 41.31 53.89 18.27 o -19 2 1 5.84 1.14 14.71 o -18 2 1 593.66 635.68 28.24 o -17 2 1 41.43 28.41 7.49 o -16 2 1 91.22 86.89 10.06 o -15 2 1 41.53 36.11 7.15 o -14 2 1 303.50 311.17 15.88 o -13 2 1 81.56 43.18 7.81 o -12 2 1 1202.96 1231.90 29.68 o -11 2 1 634.62 682.59 20.84 o -10 2 1 766.19 783.41 20.21 o -9 2 1 381.65 354.84 10.54 o -8 2 1 10861.08 10959.26 99.38 o -7 2 1 66.69 63.68 5.58 o -6 2 1 220.60 224.24 8.49 o -5 2 1 8381.08 8828.29 87.57 o -4 2 1 1804.11 1961.77 22.09 o -3 2 1 233.47 182.87 7.00 o -2 2 1 967.33 846.82 13.63 o -1 2 1 388.66 393.33 8.90 o 0 2 1 4142.66 4072.54 29.52 o 1 2 1 265.11 203.92 7.86 o 2 2 1 69.02 43.79 4.29 o 3 2 1 271.11 230.26 9.12 o 4 2 1 1218.91 1197.12 20.76 o 5 2 1 15.18 13.08 2.88 o 6 2 1 282.91 286.51 8.84 o 7 2 1 2039.87 2122.00 27.26 o 8 2 1 5.17 4.42 3.13 o 9 2 1 217.87 209.20 10.53 o 10 2 1 1476.39 1442.65 33.85 o 11 2 1 68.26 80.83 8.35 o 12 2 1 313.15 338.81 17.55 o 13 2 1 0.12 -7.89 7.98 o 14 2 1 1176.42 1201.43 37.63 o 15 2 1 1372.55 1431.48 50.07 o 16 2 1 57.06 42.30 9.51 o 17 2 1 0.43 2.72 9.89 o 18 2 1 148.89 85.41 15.87 o 19 2 1 119.95 119.32 21.35 o 20 2 1 556.49 577.25 42.58 o 21 2 1 58.71 37.52 18.32 o 22 2 1 28.10 15.67 15.60 o 23 2 1 133.49 129.57 19.93 o 24 2 1 0.60 -14.09 16.34 o 25 2 1 166.06 152.26 67.77 o 26 2 1 70.62 41.51 95.23 o -23 3 1 264.72 313.05 59.98 o -22 3 1 71.58 99.07 23.37 o -21 3 1 3.72 6.03 13.95 o -20 3 1 25.06 27.44 14.67 o -19 3 1 17.91 17.96 13.55 o -18 3 1 300.27 300.40 28.32 o -17 3 1 762.93 721.48 40.79 o -16 3 1 524.99 544.14 28.87 o -15 3 1 646.58 666.77 25.54 o -14 3 1 1613.96 1605.55 40.59 o -13 3 1 648.78 651.51 24.17 o -12 3 1 1196.07 1119.85 27.82 o -11 3 1 260.78 224.72 9.23 o -10 3 1 261.69 258.05 11.45 o -9 3 1 0.40 0.55 4.14 o -8 3 1 2408.45 2405.03 30.64 o -7 3 1 2963.65 2870.35 33.74 o -6 3 1 3060.47 3197.60 35.31 o -5 3 1 5624.27 5547.90 47.74 o -4 3 1 6207.23 6169.43 50.02 o -3 3 1 4686.14 4539.33 45.32 o -2 3 1 1161.16 1115.55 18.09 o -1 3 1 3406.69 3653.21 35.13 o 0 3 1 71.38 77.19 5.65 o 1 3 1 477.68 461.37 11.89 o 2 3 1 4614.81 4655.49 46.80 o 3 3 1 11119.00 11148.00 66.06 o 4 3 1 5832.23 5880.69 60.33 o 5 3 1 7621.11 7494.55 70.54 o 6 3 1 7934.11 7801.20 74.52 o 7 3 1 5013.38 5023.22 54.94 o 8 3 1 774.02 743.28 21.67 o 9 3 1 706.86 695.78 18.14 o 10 3 1 1719.99 1687.31 26.37 o 11 3 1 1445.77 1395.80 36.27 o 12 3 1 63.38 62.49 10.77 o 13 3 1 818.07 793.71 31.31 o 14 3 1 2054.14 2016.59 43.71 o 15 3 1 2162.64 2030.61 44.77 o 16 3 1 1572.13 1501.90 39.25 o 17 3 1 667.33 634.98 28.11 o 18 3 1 733.40 703.83 35.17 o 19 3 1 297.38 290.55 23.68 o 20 3 1 1.31 20.08 18.45 o 21 3 1 131.74 118.11 24.52 o 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o 11 4 1 484.30 522.48 23.56 o 12 4 1 196.13 213.29 19.81 o 13 4 1 379.53 397.08 26.09 o 14 4 1 99.13 103.04 16.98 o 15 4 1 63.34 73.49 15.19 o 16 4 1 183.50 196.23 20.52 o 17 4 1 41.53 51.07 15.31 o 18 4 1 37.81 16.77 12.68 o 19 4 1 176.49 165.23 28.58 o 20 4 1 165.25 148.55 35.61 o 21 4 1 52.39 37.37 46.02 o 22 4 1 35.10 171.91 64.73 o -19 5 1 20.13 -28.14 37.15 o -18 5 1 49.38 -23.30 23.51 o -17 5 1 475.82 460.61 111.79 o -16 5 1 468.16 483.12 43.18 o -15 5 1 3.96 -23.23 23.23 o -14 5 1 173.80 148.02 23.05 o -13 5 1 586.82 580.86 40.31 o -12 5 1 33.31 22.36 13.47 o -11 5 1 195.24 169.67 21.63 o -10 5 1 4.39 4.97 9.99 o -9 5 1 30.28 32.95 11.31 o -8 5 1 531.90 591.71 31.92 o -7 5 1 1800.17 1765.17 48.44 o -6 5 1 335.54 306.53 23.35 o -5 5 1 66.73 54.61 13.68 o -4 5 1 1958.09 1900.70 50.60 o -3 5 1 755.99 731.27 33.94 o -2 5 1 12.83 6.98 10.47 o -1 5 1 9.28 -9.62 14.42 o 0 5 1 622.12 551.23 35.74 o 1 5 1 83.54 84.84 12.62 o 2 5 1 1306.29 1327.16 44.72 o 3 5 1 204.96 196.34 17.53 o 4 5 1 5.63 -2.41 10.34 o 5 5 1 968.25 954.17 40.74 o 6 5 1 2516.21 2416.99 65.02 o 7 5 1 643.16 655.13 37.32 o 8 5 1 159.63 121.15 18.64 o 9 5 1 734.15 736.98 36.81 o 10 5 1 265.42 238.75 23.13 o 11 5 1 200.11 199.55 22.24 o 12 5 1 249.70 239.23 24.18 o 13 5 1 39.12 40.74 14.93 o 14 5 1 300.93 334.08 34.27 o 15 5 1 1232.65 1267.12 60.82 o 16 5 1 306.68 306.77 31.96 o 17 5 1 1.30 -6.15 28.44 o 18 5 1 164.36 194.45 38.26 o 19 5 1 84.99 95.82 49.63 o -14 6 1 0.06 6.78 16.32 o -13 6 1 37.53 42.41 33.32 o -12 6 1 28.85 51.96 23.42 o -11 6 1 309.57 332.65 37.74 o -10 6 1 453.17 551.32 44.16 o -9 6 1 307.72 306.16 37.41 o -8 6 1 92.51 126.24 27.30 o -7 6 1 261.78 280.38 34.16 o -6 6 1 72.05 78.91 18.34 o -5 6 1 15.89 21.46 16.69 o -4 6 1 171.66 118.27 22.40 o -3 6 1 63.57 50.46 21.93 o -2 6 1 356.86 396.53 36.70 o -1 6 1 1154.20 1275.94 60.28 o 0 6 1 668.83 750.75 47.14 o 1 6 1 379.08 405.90 36.03 o 2 6 1 359.33 377.99 34.68 o 3 6 1 116.50 76.49 21.28 o 4 6 1 13.70 0.83 26.06 o 5 6 1 61.56 37.36 19.27 o 6 6 1 66.77 73.94 21.44 o 7 6 1 28.48 48.50 20.37 o 8 6 1 587.52 713.60 58.09 o 9 6 1 373.69 349.61 42.05 o 10 6 1 19.12 27.13 22.57 o 11 6 1 66.44 88.00 28.73 o 12 6 1 270.65 266.06 54.50 o 13 6 1 194.96 168.52 77.10 o 14 6 1 3.49 41.95 40.60 o 15 6 1 61.30 2.68 116.38 o -4 7 1 145.56 71.48 57.37 o -3 7 1 141.18 144.70 55.66 o -2 7 1 6.37 8.02 28.72 o -1 7 1 0.23 1.49 58.85 o 0 7 1 2.60 -17.28 34.47 o 1 7 1 2.50 36.97 34.73 o 2 7 1 6.36 11.09 43.89 o 3 7 1 4.05 57.02 63.40 o 4 7 1 1.37 -11.70 46.12 o 5 7 1 68.14 78.08 47.32 o 6 7 1 93.45 14.35 49.39 o -25 0 2 37.73 26.45 56.21 o -24 0 2 73.52 69.28 32.30 o -23 0 2 99.56 120.24 35.67 o -22 0 2 368.55 415.68 61.15 o -21 0 2 190.44 189.97 42.74 o -20 0 2 3596.37 3750.90 160.23 o -19 0 2 143.80 148.92 26.54 o -18 0 2 479.63 576.62 51.66 o -17 0 2 2353.14 2436.73 86.87 o -16 0 2 3529.92 3578.12 101.79 o -15 0 2 228.09 214.50 25.74 o -14 0 2 816.19 851.74 42.19 o -13 0 2 1301.14 1427.32 47.60 o -12 0 2 6241.46 6101.93 94.28 o -11 0 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