#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:28:57 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205315 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020924.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_2020924 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.8635 _cell_length_b 11.8635 _cell_length_c 11.8932 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.5992 _cod_data_source_file ly3054IIsup3.hkl _cod_data_source_block II _shelx_title ' test in I-42d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 559.15 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' 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 0 2 0 11022.08 10740.10 297.24 o 2 2 0 45677.66 44040.64 985.35 o 1 3 0 56971.74 54596.57 1012.57 o 0 4 0 79180.38 76351.76 2286.44 o 2 4 0 54870.15 51922.63 999.13 o 4 4 0 72433.80 67073.96 1827.85 o 1 5 0 35005.43 37266.79 878.27 o 3 5 0 37247.66 35946.93 693.96 o 0 6 0 8203.74 7953.00 276.97 o 2 6 0 48909.25 47577.94 1056.26 o 4 6 0 115519.98 112150.66 2257.93 o 6 6 0 5682.90 5717.52 174.39 o 1 7 0 13871.64 13373.62 323.02 o 3 7 0 1642.74 1634.13 51.60 o 5 7 0 12426.72 12232.89 268.95 o 0 8 0 182998.41 182537.27 5439.20 o 2 8 0 5450.25 5353.43 140.93 o 4 8 0 1022.92 1157.76 44.96 o 6 8 0 5443.67 5412.00 132.78 o 8 8 0 78014.84 75906.59 2925.66 o 1 9 0 16140.58 16183.51 392.03 o 3 9 0 66253.72 65922.69 1389.08 o 5 9 0 31783.21 31270.60 702.74 o 7 9 0 5432.50 5500.49 178.56 o 0 10 0 158.31 190.84 53.99 o 2 10 0 10533.44 10444.87 281.37 o 4 10 0 6951.56 6792.10 210.92 o 6 10 0 49993.43 49028.86 1344.32 o 8 10 0 250.45 226.79 74.27 o 10 10 0 5381.19 5256.80 319.60 o 1 11 0 21020.64 20557.15 577.05 o 3 11 0 18456.39 18529.08 483.69 o 5 11 0 13066.03 12970.24 377.14 o 7 11 0 4627.98 4644.82 204.18 o 9 11 0 2450.03 2337.27 138.20 o 0 12 0 5984.02 5980.27 275.15 o 2 12 0 10940.05 11015.99 325.95 o 4 12 0 904.43 970.10 72.21 o 6 12 0 10800.90 10564.12 388.21 o 8 12 0 1265.62 1409.63 111.40 o 10 12 0 2294.81 2539.43 151.49 o 12 12 0 435.74 484.45 192.28 o 1 13 0 4070.29 4099.19 153.42 o 3 13 0 14400.71 14233.31 383.16 o 5 13 0 8045.74 7998.02 279.45 o 7 13 0 340.86 306.52 88.75 o 9 13 0 462.63 567.73 104.29 o 11 13 0 791.20 797.22 118.25 o 0 14 0 3473.59 3425.90 198.66 o 2 14 0 5359.36 5254.77 186.66 o 4 14 0 13547.62 13355.13 435.19 o 6 14 0 6386.17 6224.60 259.69 o 8 14 0 1058.11 1095.14 116.23 o 10 14 0 23945.42 24762.94 868.61 o 12 14 0 3952.71 4083.62 230.63 o 1 15 0 1908.58 1842.52 104.05 o 3 15 0 6118.55 5944.38 227.92 o 5 15 0 552.26 621.41 99.15 o 7 15 0 2833.03 2722.33 167.51 o 9 15 0 539.50 455.66 112.91 o 11 15 0 440.19 499.72 126.75 o 0 16 0 244.81 205.45 108.06 o 2 16 0 794.87 848.20 85.74 o 4 16 0 6553.44 6664.03 282.95 o 6 16 0 187.72 235.08 104.13 o 8 16 0 1565.97 1625.86 143.46 o 10 16 0 708.50 812.13 134.66 o 1 17 0 3741.81 3732.50 161.11 o 3 17 0 6017.28 6162.41 269.77 o 5 17 0 8982.00 9027.71 361.48 o 7 17 0 170.85 183.68 112.14 o 9 17 0 1613.39 1756.11 159.51 o 0 18 0 192.68 219.68 116.82 o 2 18 0 577.55 713.65 112.59 o 4 18 0 1080.92 1157.97 127.79 o 6 18 0 7371.84 7712.00 329.13 o 8 18 0 11.03 12.27 121.18 o 1 19 0 280.16 221.66 170.80 o 3 19 0 2572.42 2500.12 165.40 o 5 19 0 228.77 224.08 116.54 o 0 1 1 6119.44 6308.74 127.82 o -1 2 1 35341.43 33791.09 596.48 o 1 2 1 28830.56 28456.43 529.91 o -2 3 1 144008.58 139272.97 2859.16 o 0 3 1 38380.64 37550.00 696.22 o 2 3 1 151199.92 145496.72 2741.09 o -3 4 1 3810.26 3545.08 74.25 o -1 4 1 5647.14 5631.13 108.82 o 1 4 1 5447.47 5346.01 113.44 o -4 5 1 8678.05 8508.40 193.17 o -2 5 1 49519.40 47587.50 949.76 o 0 5 1 5563.10 6724.08 156.04 o 2 5 1 48197.23 47018.87 950.83 o 4 5 1 11403.16 11113.19 203.76 o -5 6 1 65712.06 64680.39 1272.75 o -3 6 1 69207.91 66801.84 1425.17 o -1 6 1 51070.59 51032.77 1158.52 o 1 6 1 60450.57 59358.18 1220.30 o 3 6 1 70230.42 68693.69 1424.53 o 5 6 1 63557.44 62153.24 1272.35 o -6 7 1 14253.41 13970.48 269.01 o -4 7 1 3728.10 3928.51 101.10 o -2 7 1 6442.27 6440.50 146.08 o 0 7 1 56626.25 55179.57 1225.33 o 4 7 1 4159.99 4206.37 101.40 o 6 7 1 10605.93 10561.69 254.12 o -7 8 1 13967.12 13972.27 316.83 o -5 8 1 2675.18 2655.03 76.26 o -3 8 1 15830.05 15848.52 342.09 o -1 8 1 2827.03 2745.53 81.58 o 1 8 1 2926.38 2879.18 81.54 o 3 8 1 15647.13 15764.40 360.99 o 5 8 1 2283.32 2325.95 75.89 o 7 8 1 11679.83 11550.35 314.77 o -8 9 1 15769.18 15563.96 538.96 o -6 9 1 1594.44 1633.82 75.56 o -4 9 1 21047.96 20495.66 432.92 o -2 9 1 2730.74 2741.52 91.40 o 0 9 1 14740.21 15112.94 346.15 o 2 9 1 3573.87 3658.10 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12 1 2559.66 2450.78 115.23 o 3 12 1 7766.31 7765.87 227.29 o 5 12 1 1043.08 1126.77 82.50 o 7 12 1 5870.84 5939.85 223.90 o 9 12 1 10133.25 9759.68 375.00 o 11 12 1 7977.65 8236.65 316.92 o -12 13 1 2810.50 2886.51 176.80 o -10 13 1 614.27 618.25 107.39 o -8 13 1 5300.95 5431.97 241.01 o -6 13 1 787.77 738.26 94.87 o -4 13 1 5519.38 5500.27 191.24 o -2 13 1 786.45 801.93 73.61 o 0 13 1 14010.22 13823.54 403.87 o 2 13 1 1351.41 1303.13 70.67 o 4 13 1 5645.44 5650.14 191.57 o 6 13 1 1119.53 1223.00 102.03 o 8 13 1 5617.56 5548.63 242.87 o 10 13 1 817.50 716.35 112.00 o 12 13 1 2715.46 2806.95 176.36 o -13 14 1 195.46 136.43 121.69 o -11 14 1 1995.96 2081.17 156.21 o -9 14 1 445.86 414.78 111.37 o -7 14 1 5577.64 5811.37 247.44 o -5 14 1 6470.49 6227.85 248.81 o -3 14 1 13560.64 13278.35 372.18 o -1 14 1 14418.72 14495.62 436.27 o 1 14 1 15631.39 15431.30 437.91 o 3 14 1 14609.65 14211.63 405.39 o 5 14 1 5693.30 5390.80 245.65 o 7 14 1 5370.83 5280.32 243.27 o 9 14 1 506.17 576.45 109.18 o 11 14 1 2127.57 2153.73 158.55 o 13 14 1 208.75 244.80 125.01 o -12 15 1 539.94 596.96 135.63 o -10 15 1 286.87 281.10 115.36 o -8 15 1 6387.11 6524.08 267.05 o -6 15 1 806.10 898.87 111.43 o -4 15 1 1995.26 1859.02 128.72 o -2 15 1 2837.43 2966.76 132.95 o 0 15 1 17860.20 17477.23 507.78 o 2 15 1 2719.69 2690.31 129.86 o 4 15 1 2134.79 2196.83 138.16 o 6 15 1 1361.84 1460.97 119.85 o 8 15 1 5467.84 5279.66 261.87 o 10 15 1 459.15 555.49 124.34 o 12 15 1 899.82 881.11 139.87 o -11 16 1 2961.83 3124.30 193.21 o -9 16 1 4864.62 5044.49 250.43 o -7 16 1 902.47 919.48 123.79 o -5 16 1 165.50 233.50 97.61 o -3 16 1 4451.51 4354.54 195.62 o -1 16 1 476.96 567.79 83.68 o 1 16 1 460.50 476.81 72.03 o 3 16 1 3394.94 3215.31 188.12 o 5 16 1 24.83 77.71 97.32 o 7 16 1 696.16 758.29 118.69 o 9 16 1 4982.73 5267.13 254.55 o 11 16 1 2425.16 2597.75 186.24 o -10 17 1 808.54 998.06 194.49 o -8 17 1 2958.07 3118.12 195.68 o -6 17 1 4206.76 4391.55 223.20 o -4 17 1 2167.01 2097.92 145.98 o -2 17 1 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