#------------------------------------------------------------------------------ #$Date: 2017-01-14 04:17:24 +0200 (Sat, 14 Jan 2017) $ #$Revision: 190485 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242020.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_2242020 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.0421 _cell_length_b 12.0421 _cell_length_c 11.3925 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file wm5357Isup2.hkl _cod_data_source_block I _shelx_title ' 266T TWIN MODEL IN P4/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 547.26 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x, z' '-x+1/2, -y+1/2, z' 'y, -x+1/2, z' '-x, -y, -z' 'y-1/2, -x, -z' 'x-1/2, y-1/2, -z' '-y, x-1/2, -z' 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 1 0 1.73 12.73 1.98 o 0 2 0 9167.05 8681.88 37.97 o 2 2 0 18201.28 18165.40 85.34 o -1 3 0 647.24 752.70 6.47 o 1 3 0 598.12 703.46 9.39 o 3 3 0 4.71 6.47 2.61 o -2 4 0 127786.05 132184.16 639.82 o 0 4 0 52645.65 51840.93 293.15 o 2 4 0 127211.56 131433.53 640.34 o 4 4 0 3092.41 3244.28 24.62 o -3 5 0 60331.01 61028.16 320.69 o -1 5 0 80602.36 80744.98 452.66 o 1 5 0 80404.57 81057.32 330.19 o 3 5 0 60016.11 60193.46 179.86 o 5 5 0 1.69 7.51 3.23 o -4 6 0 31018.84 30671.93 88.47 o -2 6 0 13940.47 14296.84 92.12 o 0 6 0 291.10 225.24 6.16 o 2 6 0 13989.83 14247.08 92.12 o 4 6 0 31460.03 30751.21 108.81 o 6 6 0 5139.37 5408.08 52.27 o -5 7 0 17809.04 18063.79 118.72 o -3 7 0 3660.49 3532.11 30.78 o -1 7 0 1752.77 1701.85 44.55 o 1 7 0 1771.47 1695.59 22.01 o 3 7 0 3643.94 3502.70 23.89 o 5 7 0 18030.61 17979.29 95.14 o 7 7 0 14.30 11.68 4.69 o -6 8 0 41319.24 41130.35 263.42 o -4 8 0 124.00 121.33 5.32 o -2 8 0 40953.19 40401.96 206.35 o 0 8 0 44489.55 45995.32 196.13 o 2 8 0 41008.98 40308.90 147.72 o 4 8 0 88.76 91.39 4.17 o 6 8 0 41850.16 41695.38 123.73 o 8 8 0 2033.16 2051.23 31.51 o -7 9 0 4244.46 4167.14 36.62 o -5 9 0 19187.78 19278.12 174.95 o -3 9 0 544.53 495.02 12.62 o -1 9 0 3217.49 3240.84 35.16 o 1 9 0 3103.94 3150.39 25.35 o 3 9 0 544.50 480.10 8.97 o 5 9 0 19704.04 19511.19 99.94 o 7 9 0 4029.79 3989.16 44.96 o 9 9 0 75.28 71.46 9.08 o -8 10 0 2960.46 2978.99 47.47 o -6 10 0 33238.70 33531.04 181.73 o -4 10 0 1234.75 1194.41 29.32 o -2 10 0 22857.97 23373.28 199.68 o 0 10 0 5158.48 5575.83 54.77 o 2 10 0 22867.13 23663.61 92.85 o 4 10 0 1306.30 1268.48 19.51 o 6 10 0 32789.32 32610.69 114.34 o 8 10 0 3110.09 3139.85 36.10 o 10 10 0 32010.25 32126.94 165.15 o -9 11 0 424.66 435.76 18.15 o -7 11 0 75.12 99.53 10.22 o -5 11 0 2412.41 2518.71 62.91 o -3 11 0 6186.40 6329.26 72.61 o -1 11 0 193.46 203.54 11.58 o 1 11 0 169.28 175.89 8.55 o 3 11 0 6314.38 6263.43 39.75 o 5 11 0 2659.59 2650.68 31.51 o 7 11 0 91.90 74.70 8.45 o 9 11 0 478.68 481.87 26.08 o 11 11 0 1.86 2.82 11.89 o -10 12 0 86.53 107.14 18.78 o -8 12 0 2919.00 3005.48 45.38 o -6 12 0 396.99 407.07 20.03 o -4 12 0 10738.01 10706.41 107.56 o -2 12 0 7290.25 7222.70 66.56 o 0 12 0 34946.71 35662.08 203.85 o 2 12 0 7297.61 7168.66 59.88 o 4 12 0 10745.33 10832.43 69.90 o 6 12 0 381.48 436.70 15.02 o 8 12 0 2890.13 2945.29 46.63 o 10 12 0 71.69 84.29 13.88 o -7 13 0 1835.50 1822.13 50.18 o -5 13 0 12577.83 12863.42 105.68 o -3 13 0 352.83 346.36 17.84 o -1 13 0 5784.03 5651.78 56.44 o 1 13 0 5752.77 5687.56 56.13 o 3 13 0 330.84 328.62 16.27 o 5 13 0 12559.44 12581.95 102.97 o 7 13 0 1873.93 1970.48 35.26 o -6 14 0 2096.37 2071.26 45.80 o -4 14 0 10550.00 10614.39 142.82 o -2 14 0 653.96 703.56 24.41 o 0 14 0 761.00 707.63 22.22 o 2 14 0 613.94 633.98 23.68 o 4 14 0 10607.18 10536.04 84.82 o 6 14 0 2177.00 2089.62 37.04 o -3 15 0 2571.18 2489.60 47.26 o -1 15 0 809.04 758.65 26.19 o 1 15 0 716.80 677.80 25.77 o 3 15 0 2450.21 2326.33 45.69 o 0 0 1 0.65 0.10 2.40 o 0 1 1 4.70 6.57 0.83 o 1 1 1 115.14 109.33 1.67 o -1 2 1 54.69 55.29 1.46 o 0 2 1 0.55 1.67 0.94 o 1 2 1 92.57 91.60 1.77 o 2 2 1 0.07 4.59 1.46 o -2 3 1 17.94 16.69 1.67 o -1 3 1 2579.98 2455.28 10.85 o 0 3 1 326.13 334.67 2.71 o 1 3 1 2682.51 2533.31 14.92 o 2 3 1 19.13 20.45 1.46 o 3 3 1 2077.57 2054.15 8.45 o -3 4 1 57.25 61.76 2.19 o -2 4 1 6070.51 6741.55 16.27 o -1 4 1 83.76 90.03 1.88 o 0 4 1 19.16 17.11 1.36 o 1 4 1 94.14 102.97 2.09 o 2 4 1 6011.13 6662.16 19.72 o 3 4 1 45.15 46.42 2.40 o 4 4 1 9.41 13.04 1.98 o -4 5 1 354.17 347.82 4.17 o -3 5 1 1136.51 1067.45 7.51 o -2 5 1 317.83 318.19 3.44 o -1 5 1 491.41 581.50 4.07 o 0 5 1 54.80 60.82 1.98 o 1 5 1 503.89 612.80 4.90 o 2 5 1 266.20 268.84 3.34 o 3 5 1 1209.02 1108.97 6.99 o 4 5 1 406.66 397.68 4.49 o 5 5 1 4326.32 4336.46 23.06 o -5 6 1 113.24 113.09 3.55 o -4 6 1 91.50 95.98 2.92 o -3 6 1 275.31 268.43 3.86 o -2 6 1 1062.83 1216.63 6.89 o -1 6 1 41.07 42.56 1.77 o 0 6 1 3.73 3.65 1.46 o 1 6 1 68.43 68.65 2.09 o 2 6 1 1133.33 1306.46 7.30 o 3 6 1 438.09 438.16 4.28 o 4 6 1 84.16 93.47 3.13 o 5 6 1 92.98 96.40 3.34 o 6 6 1 0.09 3.34 1.88 o -6 7 1 96.82 97.65 4.49 o -5 7 1 2151.80 2045.59 14.50 o -4 7 1 100.97 100.57 3.34 o -3 7 1 52.04 68.65 2.61 o -2 7 1 114.15 113.19 2.92 o -1 7 1 221.90 274.58 4.38 o 0 7 1 170.53 172.76 3.34 o 1 7 1 274.50 336.55 4.07 o 2 7 1 126.16 128.63 3.13 o 3 7 1 48.59 70.11 3.13 o 4 7 1 128.41 123.31 3.23 o 5 7 1 2204.07 2126.24 16.59 o 6 7 1 96.88 89.41 3.44 o 7 7 1 286.55 293.15 6.78 o -7 8 1 105.98 103.91 5.63 o -6 8 1 488.66 463.41 9.70 o -5 8 1 132.41 131.97 3.96 o -4 8 1 4874.34 4867.47 33.28 o -3 8 1 361.11 350.32 5.95 o -2 8 1 5831.21 5577.08 37.35 o -1 8 1 28.92 33.38 1.98 o 0 8 1 21.37 22.33 2.19 o 1 8 1 26.29 27.54 2.19 o 2 8 1 6012.23 5773.42 29.11 o 3 8 1 258.94 261.44 4.59 o 4 8 1 4692.13 4573.48 24.41 o 5 8 1 213.00 214.49 5.11 o 6 8 1 499.40 488.13 8.66 o 7 8 1 125.46 128.95 5.22 o 8 8 1 2.69 -0.42 4.38 o -8 9 1 45.92 51.22 5.32 o -7 9 1 3906.23 3819.01 27.85 o -6 9 1 232.05 224.82 7.51 o -5 9 1 59.05 54.35 3.96 o -4 9 1 225.45 210.53 5.11 o -3 9 1 407.13 368.68 8.24 o -2 9 1 3.50 5.01 2.50 o -1 9 1 3.86 8.24 2.50 o 0 9 1 12.53 13.56 2.40 o 1 9 1 3.65 7.72 2.19 o 2 9 1 2.21 2.40 2.09 o 3 9 1 365.04 341.04 5.53 o 4 9 1 190.96 192.17 4.59 o 5 9 1 75.35 72.71 3.96 o 6 9 1 141.90 139.48 4.59 o 7 9 1 3946.67 3896.62 30.88 o 8 9 1 27.04 29.00 5.01 o 9 9 1 9403.32 9449.61 72.40 o -9 10 1 133.19 126.96 8.03 o -8 10 1 52.46 55.92 6.99 o -7 10 1 125.73 139.17 7.72 o -6 10 1 467.47 473.84 13.88 o -5 10 1 166.94 171.20 9.28 o -4 10 1 4855.48 4692.72 63.01 o -3 10 1 11.72 8.76 3.65 o -2 10 1 5613.76 5520.33 48.20 o -1 10 1 421.94 396.43 7.30 o 0 10 1 45.49 40.37 4.49 o 1 10 1 328.46 308.38 6.16 o 2 10 1 5728.27 5513.86 25.46 o 3 10 1 17.40 14.40 2.82 o 4 10 1 4737.92 4804.04 31.61 o 5 10 1 103.19 107.04 5.11 o 6 10 1 426.53 436.60 8.87 o 7 10 1 121.59 122.58 6.05 o 8 10 1 36.04 35.26 5.42 o 9 10 1 158.99 151.79 8.24 o 10 10 1 2.64 1.15 6.36 o -10 11 1 77.26 74.17 8.45 o -9 11 1 1715.95 1721.77 23.16 o -8 11 1 547.02 548.75 13.67 o -7 11 1 1571.09 1571.44 22.01 o -6 11 1 115.32 123.52 8.03 o -5 11 1 52.94 42.77 6.47 o -4 11 1 48.66 38.50 6.16 o -3 11 1 1421.87 1357.26 18.88 o -2 11 1 211.80 203.95 8.76 o -1 11 1 892.54 865.58 13.46 o 0 11 1 336.77 320.07 7.93 o 1 11 1 1036.59 998.91 12.94 o 2 11 1 285.57 284.08 7.09 o 3 11 1 1317.64 1241.04 13.46 o 4 11 1 65.03 70.31 5.01 o 5 11 1 32.37 20.86 5.11 o 6 11 1 191.57 188.41 7.82 o 7 11 1 1602.57 1616.30 19.61 o 8 11 1 443.06 452.04 12.10 o 9 11 1 1764.43 1802.41 24.31 o 10 11 1 130.61 131.03 9.39 o 11 11 1 1022.33 1075.17 24.31 o -9 12 1 38.66 28.79 7.72 o -8 12 1 716.57 685.41 16.07 o -7 12 1 34.59 32.03 7.09 o -6 12 1 13.24 17.94 6.89 o -5 12 1 10.45 21.07 6.68 o -4 12 1 255.74 249.75 10.22 o -3 12 1 167.05 165.67 9.18 o -2 12 1 232.96 223.78 9.81 o -1 12 1 67.84 72.71 7.20 o 0 12 1 0.02 0.42 5.22 o 1 12 1 49.67 53.73 6.78 o 2 12 1 223.29 234.94 8.14 o 3 12 1 143.88 133.64 6.47 o 4 12 1 198.47 213.87 9.81 o 5 12 1 12.14 18.67 5.32 o 6 12 1 17.09 24.93 5.53 o 7 12 1 58.07 57.38 6.36 o 8 12 1 725.58 708.89 15.86 o 9 12 1 61.35 66.56 8.66 o -8 13 1 249.95 269.68 12.52 o -7 13 1 110.59 113.51 9.28 o -6 13 1 96.71 103.18 9.28 o -5 13 1 328.18 328.20 13.14 o -4 13 1 337.58 354.91 16.27 o -3 13 1 3075.04 3164.16 35.37 o -2 13 1 69.73 71.67 7.72 o -1 13 1 803.52 825.21 16.07 o 0 13 1 75.38 103.07 7.72 o 1 13 1 974.52 1001.41 17.74 o 2 13 1 113.10 108.91 7.62 o 3 13 1 3001.84 3090.30 31.61 o 4 13 1 451.59 432.95 12.00 o 5 13 1 303.23 332.06 10.75 o 6 13 1 126.24 134.27 7.82 o 7 13 1 136.27 159.20 8.76 o 8 13 1 210.86 211.57 12.00 o -6 14 1 296.61 315.89 13.67 o -5 14 1 95.36 96.08 9.81 o -4 14 1 36.33 29.32 7.82 o -3 14 1 571.26 588.39 16.59 o -2 14 1 87.69 113.09 8.97 o -1 14 1 14.84 11.58 7.20 o 0 14 1 2.66 3.86 6.57 o 1 14 1 9.72 2.30 6.89 o 2 14 1 72.91 81.48 8.35 o 3 14 1 405.94 396.33 13.56 o 4 14 1 26.15 35.37 7.20 o 5 14 1 75.79 67.39 7.62 o 6 14 1 339.10 355.96 11.79 o -4 15 1 14.67 17.00 11.27 o -3 15 1 1937.32 1960.57 31.40 o -2 15 1 93.43 89.51 9.81 o -1 15 1 862.43 928.28 21.49 o 0 15 1 43.03 51.95 7.93 o 1 15 1 967.03 1018.62 21.80 o 2 15 1 56.17 54.67 8.66 o 3 15 1 1877.54 1919.68 29.32 o 4 15 1 22.18 49.55 9.28 o 0 0 2 13611.82 13116.09 69.79 o 0 1 2 25.03 27.23 1.36 o 1 1 2 1.34 2.71 1.46 o -1 2 2 339.03 343.64 3.86 o 0 2 2 25334.97 25459.66 122.89 o 1 2 2 459.13 460.91 4.38 o 2 2 2 57553.09 56215.46 251.00 o -2 3 2 4470.95 4704.10 32.13 o -1 3 2 58485.62 59517.65 300.56 o 0 3 2 527.30 514.11 3.86 o 1 3 2 57909.92 58408.79 275.10 o 2 3 2 2639.45 2710.25 25.98 o 3 3 2 12.63 10.95 1.67 o -3 4 2 2126.42 2205.52 19.20 o -2 4 2 1827.89 1876.90 15.02 o -1 4 2 993.68 1049.82 8.14 o 0 4 2 33008.88 34902.18 96.19 o 1 4 2 1681.82 1773.20 12.52 o 2 4 2 1901.32 1984.56 14.92 o 3 4 2 3311.09 3493.83 18.15 o 4 4 2 1589.55 1398.16 11.27 o -4 5 2 186.24 204.48 3.65 o -3 5 2 16203.10 16834.85 52.58 o -2 5 2 3207.90 3346.10 16.48 o -1 5 2 8006.59 7611.93 35.05 o 0 5 2 517.47 523.40 4.80 o 1 5 2 7918.09 7561.23 28.69 o 2 5 2 2431.91 2541.97 15.34 o 3 5 2 16466.19 17147.19 67.92 o 4 5 2 181.23 195.40 3.96 o 5 5 2 0.66 12.94 4.49 o -5 6 2 505.76 487.93 6.68 o -4 6 2 12385.87 12058.14 41.52 o -3 6 2 1787.01 1839.76 13.56 o -2 6 2 878.50 815.82 7.72 o -1 6 2 681.13 727.98 10.33 o 0 6 2 32790.85 32971.45 97.75 o 1 6 2 647.04 660.17 5.84 o 2 6 2 872.91 816.23 7.09 o 3 6 2 1239.05 1274.01 9.49 o 4 6 2 12557.20 12184.06 44.44 o 5 6 2 846.31 831.78 10.33 o 6 6 2 50050.23 49310.02 173.28 o -6 7 2 1297.88 1281.63 12.10 o -5 7 2 5279.13 5188.89 29.11 o -4 7 2 1146.30 1115.75 9.39 o -3 7 2 73.30 105.89 5.32 o -2 7 2 1915.39 1961.09 12.94 o -1 7 2 28180.72 28146.02 92.33 o 0 7 2 803.15 785.04 6.36 o 1 7 2 28082.28 27797.68 105.16 o 2 7 2 3171.28 3167.50 23.99 o 3 7 2 93.54 120.60 5.11 o 4 7 2 1140.33 1144.02 8.87 o 5 7 2 5263.14 5191.60 25.14 o 6 7 2 771.58 757.60 10.02 o 7 7 2 12.50 13.56 3.76 o -7 8 2 324.67 303.58 6.47 o -6 8 2 2418.36 2315.59 15.96 o -5 8 2 403.17 376.09 6.57 o -4 8 2 209.38 207.81 5.42 o -3 8 2 2077.19 2047.58 20.34 o -2 8 2 21048.13 21766.79 66.45 o -1 8 2 1767.59 1712.07 16.90 o 0 8 2 861.78 993.06 8.97 o 1 8 2 1055.61 1039.07 11.06 o 2 8 2 20652.09 21423.04 84.71 o 3 8 2 1243.43 1225.50 14.50 o 4 8 2 147.26 165.77 4.90 o 5 8 2 675.49 662.25 8.03 o 6 8 2 2629.55 2533.10 21.07 o 7 8 2 371.46 386.52 7.20 o 8 8 2 3849.81 3854.69 26.81 o -8 9 2 113.70 119.03 6.99 o -7 9 2 2363.32 2334.89 22.53 o -6 9 2 382.26 346.98 7.93 o -5 9 2 2047.96 1983.00 18.15 o -4 9 2 39.51 39.43 3.13 o -3 9 2 847.64 898.96 11.27 o -2 9 2 1161.58 1110.12 11.89 o -1 9 2 3626.93 3531.59 17.21 o 0 9 2 361.70 351.68 5.84 o 1 9 2 3684.23 3630.60 17.84 o 2 9 2 1777.37 1741.38 17.53 o 3 9 2 910.61 975.12 9.28 o 4 9 2 27.39 35.16 3.44 o 5 9 2 1965.37 1945.34 15.34 o 6 9 2 443.75 427.31 8.35 o 7 9 2 2230.91 2215.75 19.30 o 8 9 2 146.55 155.65 6.99 o 9 9 2 43.52 33.59 6.36 o -9 10 2 78.08 70.00 7.51 o -8 10 2 2415.67 2417.93 39.12 o -7 10 2 319.13 314.96 11.06 o -6 10 2 5381.86 5470.36 45.07 o -5 10 2 151.89 158.89 8.03 o -4 10 2 294.21 278.76 9.18 o -3 10 2 602.54 579.63 9.70 o -2 10 2 728.68 770.75 11.58 o -1 10 2 271.62 270.20 5.84 o 0 10 2 1887.44 1708.52 14.71 o 1 10 2 242.60 241.62 5.53 o 2 10 2 692.83 764.28 11.89 o 3 10 2 533.32 533.62 9.81 o 4 10 2 328.30 315.48 6.99 o 5 10 2 113.29 98.90 5.32 o 6 10 2 5502.35 5554.65 48.51 o 7 10 2 190.38 184.65 7.20 o 8 10 2 2484.22 2404.99 25.66 o 9 10 2 131.83 124.88 8.24 o 10 10 2 2353.55 2373.07 28.27 o -10 11 2 48.42 49.66 8.14 o -9 11 2 7915.19 7945.25 51.33 o -8 11 2 40.11 33.70 7.09 o -7 11 2 14574.64 14716.43 73.34 o -6 11 2 209.21 202.91 9.91 o -5 11 2 1137.71 1155.50 19.20 o -4 11 2 156.10 172.87 9.60 o -3 11 2 14468.06 14565.68 101.82 o -2 11 2 1070.64 1025.30 16.27 o -1 11 2 5802.07 5720.95 37.14 o 0 11 2 93.60 83.67 5.01 o 1 11 2 5703.99 5751.62 46.42 o 2 11 2 686.10 667.26 9.28 o 3 11 2 14406.59 14509.35 46.95 o 4 11 2 135.87 137.40 6.68 o 5 11 2 1188.50 1209.64 16.07 o 6 11 2 336.48 328.10 9.39 o 7 11 2 14541.39 14659.78 59.57 o 8 11 2 56.42 51.85 6.68 o 9 11 2 7617.40 7704.78 50.91 o 10 11 2 30.98 27.96 7.41 o -9 12 2 16.79 21.28 7.72 o -8 12 2 3471.21 3475.36 35.26 o -7 12 2 213.10 202.81 10.75 o -6 12 2 149.71 172.45 9.81 o -5 12 2 195.38 195.30 9.81 o -4 12 2 484.75 474.68 14.71 o -3 12 2 435.78 434.30 14.71 o -2 12 2 8808.68 8943.11 58.21 o -1 12 2 528.33 525.07 12.83 o 0 12 2 99.95 90.66 6.36 o 1 12 2 769.18 755.52 14.40 o 2 12 2 8777.21 8991.62 43.71 o 3 12 2 692.09 681.13 11.79 o 4 12 2 485.02 496.17 11.68 o 5 12 2 141.75 142.51 7.20 o 6 12 2 152.95 160.24 7.93 o 7 12 2 157.90 174.12 8.24 o 8 12 2 3624.06 3644.16 36.93 o 9 12 2 24.50 25.98 7.20 o -8 13 2 19.54 20.86 8.76 o -7 13 2 65.74 74.28 9.39 o -6 13 2 9.37 7.30 8.24 o -5 13 2 2318.35 2243.29 30.57 o -4 13 2 143.82 148.77 10.22 o -3 13 2 943.99 932.14 19.93 o -2 13 2 369.50 374.94 13.67 o -1 13 2 1078.94 1145.07 19.72 o 0 13 2 233.41 249.75 10.43 o 1 13 2 1071.26 1105.01 17.74 o 2 13 2 218.69 220.23 8.55 o 3 13 2 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