#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:41:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181872 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/02/2020299.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2020299 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.7097 _cell_length_b 9.5406 _cell_length_c 22.8415 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7924 _cod_data_source_file yp3101Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' data in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 2 0 0 9.82 19.09 4.93 o 4 0 0 43.97 57.72 18.42 o 1 1 0 13722.88 14109.60 73.78 o 2 1 0 8.05 8.30 4.27 o 3 1 0 11.80 12.64 6.96 o 4 1 0 1.14 7.86 13.89 o 0 2 0 2833.61 2947.20 25.75 o 1 2 0 177.96 180.56 4.41 o 2 2 0 33.27 35.44 4.72 o 3 2 0 466.91 450.88 13.61 o 4 2 0 46.66 69.26 17.47 o 1 3 0 284.99 283.39 5.66 o 2 3 0 2759.49 2843.52 22.08 o 3 3 0 21.20 45.46 9.01 o 4 3 0 166.83 173.00 23.93 o 0 4 0 2005.28 2274.82 21.16 o 1 4 0 3164.85 3162.02 30.62 o 2 4 0 55.86 51.96 5.06 o 3 4 0 1549.50 1554.43 28.45 o 4 4 0 41.94 51.13 23.91 o 1 5 0 609.73 601.88 9.68 o 2 5 0 1131.07 1127.03 12.87 o 3 5 0 269.39 249.94 23.13 o 4 5 0 427.95 390.27 40.26 o 0 6 0 1886.70 1959.35 22.94 o 1 6 0 648.93 642.28 11.31 o 2 6 0 47.07 50.24 8.22 o 3 6 0 99.84 81.89 12.80 o 4 6 0 46.47 32.15 57.16 o 1 7 0 1758.12 1733.40 18.53 o 2 7 0 5.02 7.77 10.30 o 3 7 0 99.12 66.02 19.36 o 0 8 0 389.41 365.65 22.00 o 1 8 0 237.04 240.23 11.77 o 2 8 0 831.56 812.41 22.82 o 3 8 0 217.34 256.19 24.97 o 1 9 0 494.07 507.07 16.26 o 2 9 0 468.06 477.36 24.40 o 3 9 0 2.02 29.16 38.34 o 0 10 0 467.78 523.10 30.14 o 1 10 0 339.72 354.76 30.61 o 2 10 0 13.24 37.35 32.26 o 1 11 0 7.09 -3.30 53.64 o 0 12 0 374.92 422.60 59.68 o 1 0 1 1820.65 1724.84 13.09 o 2 0 1 62.45 73.34 4.58 o 3 0 1 118.82 119.64 7.63 o 4 0 1 19.03 42.42 14.34 o -4 1 1 275.22 318.26 39.19 o -3 1 1 217.33 211.30 9.59 o -2 1 1 350.55 355.27 7.58 o -1 1 1 269.29 257.48 5.32 o 1 1 1 269.75 258.48 5.58 o 2 1 1 348.14 340.50 7.26 o 3 1 1 216.58 213.01 10.53 o 4 1 1 275.30 280.84 19.94 o -4 2 1 182.60 189.75 22.73 o -3 2 1 277.53 304.65 13.52 o -2 2 1 125.83 123.27 5.01 o -1 2 1 905.41 872.14 7.57 o 0 2 1 81.24 64.78 2.71 o 1 2 1 902.85 879.44 8.05 o 2 2 1 125.50 129.64 4.92 o 3 2 1 277.87 288.86 10.97 o 4 2 1 182.38 235.60 35.43 o -4 3 1 78.99 75.38 29.37 o -3 3 1 288.39 319.16 13.90 o -2 3 1 103.19 89.95 5.14 o -1 3 1 813.05 777.97 9.46 o 0 3 1 924.26 887.35 7.87 o 1 3 1 813.88 776.77 7.68 o 2 3 1 102.73 93.55 4.99 o 3 3 1 288.69 290.96 11.84 o 4 3 1 78.45 37.36 43.01 o -4 4 1 139.61 67.92 31.14 o -3 4 1 11.86 20.73 11.98 o -2 4 1 671.24 670.28 10.68 o -1 4 1 148.62 149.87 5.29 o 0 4 1 1358.31 1400.74 11.91 o 1 4 1 148.82 149.44 4.96 o 2 4 1 669.98 669.82 11.00 o 3 4 1 11.97 28.41 9.70 o 4 4 1 138.97 104.84 23.73 o -4 5 1 27.63 28.41 28.24 o -3 5 1 18.80 17.14 12.35 o -2 5 1 79.69 74.04 6.53 o -1 5 1 8.75 8.84 4.85 o 0 5 1 138.28 135.46 5.42 o 1 5 1 8.53 18.18 4.97 o 2 5 1 79.59 93.07 6.66 o 3 5 1 18.90 21.99 10.59 o 4 5 1 27.56 75.03 26.99 o -4 6 1 110.39 157.10 49.79 o -3 6 1 575.37 559.18 21.57 o -2 6 1 301.56 329.64 10.76 o -1 6 1 40.33 41.25 6.25 o 0 6 1 7.11 32.70 5.89 o 1 6 1 40.89 51.07 6.47 o 2 6 1 302.01 304.09 10.46 o 3 6 1 576.34 569.46 31.94 o 4 6 1 110.72 115.72 39.72 o -3 7 1 129.91 118.81 27.02 o -2 7 1 358.70 374.81 13.32 o -1 7 1 241.89 241.86 9.27 o 0 7 1 668.39 621.39 12.40 o 1 7 1 241.91 258.29 9.29 o 2 7 1 359.05 351.31 13.00 o 3 7 1 129.46 134.74 17.66 o -3 8 1 599.29 685.05 89.79 o -2 8 1 547.55 550.77 19.45 o -1 8 1 652.32 631.38 16.26 o 0 8 1 132.24 165.16 10.10 o 1 8 1 653.72 658.83 17.84 o 2 8 1 545.49 573.13 28.93 o 3 8 1 599.48 620.58 80.81 o -3 9 1 145.96 108.45 32.02 o -2 9 1 121.63 109.89 24.84 o -1 9 1 213.33 211.91 12.98 o 0 9 1 0.27 13.93 11.31 o 1 9 1 212.64 209.78 13.43 o 2 9 1 122.79 106.05 21.16 o 3 9 1 145.07 207.32 40.13 o -2 10 1 0.59 -10.70 36.85 o -1 10 1 65.38 66.76 20.92 o 0 10 1 821.57 876.75 25.94 o 1 10 1 65.36 85.46 25.40 o 2 10 1 0.58 38.02 30.50 o -1 11 1 286.40 262.60 34.51 o 0 11 1 240.75 313.77 37.84 o 1 11 1 285.47 265.99 32.56 o 0 12 1 6.75 86.01 118.13 o 1 0 2 2146.58 2071.73 20.25 o 2 0 2 90.13 82.18 5.76 o 3 0 2 28.82 32.45 7.18 o 4 0 2 25.21 32.07 15.42 o -4 1 2 358.77 335.36 37.79 o -3 1 2 488.42 459.03 14.06 o -2 1 2 669.71 685.84 9.94 o -1 1 2 443.17 429.77 6.51 o 1 1 2 441.85 419.02 6.24 o 2 1 2 670.77 696.23 9.28 o 3 1 2 489.37 471.18 12.69 o 4 1 2 358.51 382.38 30.42 o -4 2 2 17.14 30.21 32.35 o -3 2 2 108.92 101.85 10.05 o -2 2 2 1635.13 1602.53 14.47 o -1 2 2 102.65 107.52 4.78 o 0 2 2 262.81 271.76 4.59 o 1 2 2 103.00 105.62 4.01 o 2 2 2 1638.97 1592.54 15.44 o 3 2 2 108.58 119.91 11.06 o 4 2 2 17.32 21.02 18.25 o -4 3 2 93.26 102.91 34.04 o -3 3 2 589.59 614.81 22.95 o -2 3 2 50.15 42.70 5.45 o -1 3 2 1007.19 944.78 10.18 o 0 3 2 73.88 83.00 3.60 o 1 3 2 1008.53 941.15 9.13 o 2 3 2 50.37 46.83 4.90 o 3 3 2 590.18 573.66 21.59 o 4 3 2 93.24 124.46 24.58 o -4 4 2 233.30 273.03 29.16 o -3 4 2 423.06 439.66 17.56 o -2 4 2 711.63 691.81 10.90 o -1 4 2 463.68 493.17 8.85 o 0 4 2 149.83 148.27 4.72 o 1 4 2 464.49 486.74 7.92 o 2 4 2 711.95 687.68 10.46 o 3 4 2 422.12 418.46 19.13 o 4 4 2 233.46 268.89 53.70 o -4 5 2 69.44 19.67 43.16 o -3 5 2 300.85 302.44 16.31 o -2 5 2 198.73 201.51 8.12 o -1 5 2 193.82 193.58 6.64 o 0 5 2 60.79 48.66 5.25 o 1 5 2 193.71 187.86 6.41 o 2 5 2 199.01 210.02 7.86 o 3 5 2 300.35 308.21 14.89 o 4 5 2 69.89 38.87 44.74 o -4 6 2 45.19 -8.15 31.95 o -3 6 2 37.34 35.61 13.40 o -2 6 2 54.63 65.47 8.91 o -1 6 2 940.65 911.97 12.39 o 0 6 2 573.89 563.48 10.40 o 1 6 2 941.18 915.72 12.39 o 2 6 2 53.98 59.33 8.50 o 3 6 2 37.48 26.95 12.03 o 4 6 2 45.51 55.51 55.28 o -3 7 2 26.64 16.89 21.42 o -2 7 2 109.26 107.51 10.96 o -1 7 2 337.18 351.98 10.19 o 0 7 2 2658.81 2762.10 21.46 o 1 7 2 336.65 354.23 10.91 o 2 7 2 109.62 86.86 10.75 o 3 7 2 26.51 -1.44 19.77 o -3 8 2 67.59 103.56 38.04 o -2 8 2 79.43 84.01 16.11 o -1 8 2 861.49 813.45 28.49 o 0 8 2 523.80 505.48 14.47 o 1 8 2 863.68 839.39 17.02 o 2 8 2 79.72 92.10 13.94 o 3 8 2 67.66 95.47 28.54 o -3 9 2 183.01 182.83 34.84 o -2 9 2 83.66 74.65 30.03 o -1 9 2 145.19 128.65 12.46 o 0 9 2 667.25 699.86 22.07 o 1 9 2 145.28 149.86 13.89 o 2 9 2 83.35 96.75 20.38 o 3 9 2 184.08 214.54 30.56 o -2 10 2 284.60 305.72 30.07 o -1 10 2 0.91 6.84 18.03 o 0 10 2 12.33 24.57 15.51 o 1 10 2 0.97 32.12 18.84 o 2 10 2 285.14 273.42 33.75 o -1 11 2 100.88 158.84 51.41 o 0 11 2 49.42 80.75 37.29 o 1 11 2 101.09 114.74 36.79 o 1 0 3 21342.76 22613.12 160.95 o 2 0 3 1014.57 1048.79 14.40 o 3 0 3 7.97 15.21 8.55 o 4 0 3 211.40 193.26 24.92 o -4 1 3 280.20 252.28 28.63 o -3 1 3 923.41 942.92 17.62 o -2 1 3 1386.41 1401.08 14.65 o -1 1 3 111.90 112.70 4.35 o 0 1 3 58.12 43.45 2.43 o 1 1 3 112.77 118.07 4.26 o 2 1 3 1385.04 1396.76 15.22 o 3 1 3 923.84 929.14 17.20 o 4 1 3 279.86 242.16 31.68 o -4 2 3 65.76 83.19 46.23 o -3 2 3 301.41 289.25 12.72 o -2 2 3 425.34 403.76 8.78 o -1 2 3 546.24 493.93 8.81 o 0 2 3 1194.02 1227.02 9.34 o 1 2 3 544.47 502.20 7.29 o 2 2 3 424.33 389.57 8.97 o 3 2 3 300.76 292.17 13.28 o 4 2 3 65.94 37.20 18.30 o -4 3 3 367.58 490.74 38.57 o -3 3 3 166.03 195.99 13.60 o -2 3 3 21.42 15.07 5.38 o -1 3 3 622.61 653.95 8.28 o 0 3 3 2692.05 2679.33 15.86 o 1 3 3 621.72 641.99 8.11 o 2 3 3 21.70 19.35 5.42 o 3 3 3 166.38 159.11 13.07 o 4 3 3 366.78 393.27 28.50 o -4 4 3 112.97 163.88 54.04 o -3 4 3 119.68 131.49 14.55 o -2 4 3 54.50 67.61 6.73 o -1 4 3 1435.11 1464.37 15.40 o 0 4 3 3072.87 3388.62 21.65 o 1 4 3 1440.47 1460.23 12.12 o 2 4 3 54.72 70.96 5.48 o 3 4 3 119.51 134.72 12.35 o 4 4 3 113.19 101.46 26.17 o -4 5 3 364.52 333.34 73.43 o -3 5 3 87.19 120.14 16.36 o -2 5 3 305.27 317.38 12.72 o -1 5 3 444.30 456.80 9.56 o 0 5 3 107.73 168.54 6.37 o 1 5 3 444.99 453.63 8.61 o 2 5 3 306.15 309.13 9.44 o 3 5 3 87.48 82.44 11.79 o 4 5 3 365.28 360.62 40.13 o -4 6 3 154.76 119.96 41.90 o -3 6 3 68.88 47.49 16.04 o -2 6 3 626.48 615.97 16.98 o -1 6 3 254.74 281.72 8.74 o 0 6 3 619.62 693.13 13.56 o 1 6 3 256.17 280.10 8.26 o 2 6 3 625.49 604.40 16.56 o 3 6 3 69.33 39.63 15.43 o 4 6 3 154.49 258.39 57.56 o -3 7 3 447.55 503.44 34.89 o -2 7 3 279.15 287.71 12.07 o -1 7 3 880.27 848.37 14.28 o 0 7 3 14.72 20.97 7.03 o 1 7 3 879.43 829.99 14.82 o 2 7 3 279.58 289.84 14.03 o 3 7 3 446.00 463.35 37.90 o -3 8 3 258.19 291.08 26.28 o -2 8 3 413.97 409.66 25.08 o -1 8 3 40.34 46.45 10.69 o 0 8 3 588.81 597.06 14.78 o 1 8 3 40.55 28.66 9.56 o 2 8 3 412.57 386.01 16.95 o 3 8 3 258.24 271.76 29.43 o -3 9 3 31.76 23.39 34.67 o -2 9 3 90.90 127.69 22.88 o -1 9 3 306.02 286.97 15.15 o 0 9 3 144.90 182.85 12.87 o 1 9 3 305.21 290.25 14.62 o 2 9 3 90.70 89.20 31.76 o 3 9 3 31.21 61.26 29.20 o -2 10 3 7.81 11.87 46.21 o -1 10 3 495.23 468.86 28.17 o 0 10 3 154.34 194.12 17.89 o 1 10 3 494.41 552.52 40.47 o 2 10 3 7.69 -26.98 26.98 o -1 11 3 4.09 18.15 28.52 o 0 11 3 444.65 356.34 40.96 o 1 11 3 4.19 57.20 27.95 o 0 0 4 4554.17 4449.38 48.01 o 1 0 4 16064.53 17210.48 115.92 o 2 0 4 433.71 438.11 12.01 o 3 0 4 7.03 10.09 9.38 o 4 0 4 19.83 13.64 44.04 o -4 1 4 38.71 2.11 22.27 o -3 1 4 90.35 106.59 9.97 o -2 1 4 949.47 958.31 13.30 o -1 1 4 477.71 467.91 6.72 o 0 1 4 9123.55 9342.33 47.72 o 1 1 4 474.59 474.89 7.04 o 2 1 4 947.42 969.09 14.16 o 3 1 4 89.90 86.95 12.70 o 4 1 4 38.42 81.68 27.35 o -4 2 4 156.01 167.39 22.68 o -3 2 4 187.22 178.68 11.29 o -2 2 4 47.02 52.78 5.27 o -1 2 4 29.21 33.74 3.90 o 0 2 4 442.54 473.69 6.16 o 1 2 4 28.86 34.54 3.86 o 2 2 4 47.35 55.99 5.22 o 3 2 4 187.71 183.28 12.18 o 4 2 4 155.74 159.16 23.12 o -4 3 4 19.81 43.20 22.80 o -3 3 4 371.67 371.99 17.97 o -2 3 4 832.02 820.59 12.05 o -1 3 4 1122.57 1139.81 12.66 o 0 3 4 244.27 252.40 6.68 o 1 3 4 1120.79 1138.08 10.33 o 2 3 4 834.56 810.70 11.77 o 3 3 4 372.23 375.20 20.06 o 4 3 4 19.97 28.73 62.73 o -4 4 4 268.00 274.67 49.39 o -3 4 4 193.95 214.28 13.25 o -2 4 4 1520.45 1518.71 17.92 o -1 4 4 971.68 949.13 9.91 o 0 4 4 0.02 -2.56 4.24 o 1 4 4 973.18 925.42 9.50 o 2 4 4 1520.65 1523.04 21.85 o 3 4 4 192.80 215.25 14.35 o 4 4 4 267.94 236.95 28.31 o -4 5 4 100.78 93.58 60.88 o -3 5 4 516.53 592.04 29.92 o -2 5 4 80.51 76.28 7.33 o -1 5 4 135.00 139.41 5.79 o 0 5 4 577.07 635.21 9.55 o 1 5 4 135.46 127.03 5.66 o 2 5 4 79.98 81.32 7.63 o 3 5 4 516.39 537.96 22.27 o 4 5 4 101.03 76.47 26.95 o -4 6 4 134.64 179.37 34.90 o -3 6 4 112.56 94.73 20.93 o -2 6 4 459.49 466.98 14.04 o -1 6 4 212.03 233.34 8.30 o 0 6 4 0.51 6.91 5.61 o 1 6 4 212.61 212.18 7.21 o 2 6 4 459.06 459.93 13.59 o 3 6 4 113.04 91.72 20.32 o 4 6 4 134.99 210.12 62.16 o -3 7 4 22.04 36.44 24.61 o -2 7 4 33.15 24.14 11.50 o -1 7 4 339.61 351.03 11.00 o 0 7 4 1357.04 1350.63 16.75 o 1 7 4 338.55 328.04 10.56 o 2 7 4 33.17 20.86 10.32 o 3 7 4 22.23 10.73 20.41 o -3 8 4 69.21 64.34 63.31 o -2 8 4 982.47 935.89 21.43 o -1 8 4 590.04 578.11 15.97 o 0 8 4 277.06 261.66 10.40 o 1 8 4 590.86 565.23 17.54 o 2 8 4 982.38 884.74 22.65 o 3 8 4 69.32 43.64 34.75 o -3 9 4 303.15 189.62 57.00 o -2 9 4 266.87 285.07 22.82 o -1 9 4 12.90 5.25 14.35 o 0 9 4 219.37 214.88 12.50 o 1 9 4 12.58 27.27 12.19 o 2 9 4 266.38 236.17 29.19 o 3 9 4 303.63 296.28 74.89 o -2 10 4 176.16 187.63 33.77 o -1 10 4 449.01 465.94 42.55 o 0 10 4 16.28 32.61 16.01 o 1 10 4 448.84 501.76 44.73 o 2 10 4 175.66 139.59 33.15 o -1 11 4 41.53 72.40 29.55 o 0 11 4 12.22 0.08 29.79 o 1 11 4 41.68 77.68 28.46 o 1 0 5 5171.40 5157.59 38.89 o 2 0 5 0.16 17.29 6.75 o 3 0 5 14.89 0.14 12.33 o 4 0 5 98.06 110.77 61.70 o -4 1 5 22.96 8.37 30.09 o -3 1 5 141.55 145.29 10.60 o -2 1 5 1667.16 1640.11 19.28 o -1 1 5 43.66 51.09 3.96 o 0 1 5 339.32 334.20 4.91 o 1 1 5 43.66 48.25 3.47 o 2 1 5 1663.21 1651.40 19.60 o 3 1 5 141.86 107.74 14.42 o 4 1 5 23.11 35.87 29.77 o -4 2 5 167.02 171.05 31.19 o -3 2 5 34.33 39.93 13.10 o -2 2 5 94.88 84.18 5.84 o -1 2 5 1724.31 1707.89 15.56 o 0 2 5 365.11 327.73 5.56 o 1 2 5 1723.28 1725.39 14.69 o 2 2 5 94.82 90.20 5.52 o 3 2 5 34.87 32.12 12.11 o 4 2 5 167.25 212.91 45.53 o -4 3 5 99.16 72.36 66.74 o -3 3 5 3.38 -7.78 13.65 o -2 3 5 12.68 17.70 6.14 o -1 3 5 1095.82 1053.36 11.72 o 0 3 5 87.62 78.44 4.19 o 1 3 5 1096.60 1068.25 10.49 o 2 3 5 12.76 14.19 5.57 o 3 3 5 3.35 11.25 11.08 o 4 3 5 99.15 61.53 30.89 o -4 4 5 566.38 584.01 110.35 o -3 4 5 2.37 17.82 11.98 o -2 4 5 342.17 343.96 12.49 o -1 4 5 177.32 201.15 6.14 o 0 4 5 1298.91 1366.32 11.77 o 1 4 5 177.51 196.15 5.94 o 2 4 5 341.39 358.90 10.96 o 3 4 5 2.38 7.73 11.39 o 4 4 5 563.83 534.93 105.86 o -4 5 5 89.91 55.32 83.58 o -3 5 5 294.28 314.09 19.39 o -2 5 5 205.97 200.91 10.08 o -1 5 5 423.34 396.44 8.80 o 0 5 5 125.53 144.94 5.77 o 1 5 5 422.67 393.85 8.59 o 2 5 5 206.09 206.50 12.10 o 3 5 5 293.97 270.92 18.53 o 4 5 5 89.68 62.51 37.87 o -3 6 5 160.29 173.00 28.86 o -2 6 5 60.63 69.13 10.29 o -1 6 5 648.29 618.17 11.26 o 0 6 5 373.17 326.80 10.07 o 1 6 5 647.79 606.64 11.37 o 2 6 5 60.87 76.43 8.39 o 3 6 5 160.63 165.03 27.56 o -3 7 5 34.30 -6.51 64.80 o -2 7 5 1069.32 1067.62 21.38 o -1 7 5 344.23 349.61 10.49 o 0 7 5 10.62 0.10 7.66 o 1 7 5 344.30 338.70 10.25 o 2 7 5 1066.21 1039.71 21.36 o 3 7 5 34.39 6.91 38.60 o -3 8 5 567.07 585.50 127.54 o -2 8 5 110.72 112.05 17.86 o -1 8 5 310.75 302.58 13.90 o 0 8 5 615.00 592.35 14.76 o 1 8 5 309.68 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