#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020407.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_2020407 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.4867 _cell_length_b 9.8381 _cell_length_c 50.3061 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7524 _cod_data_source_file yf3097Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' buist_nai_dhcbz_acetyl_cl in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 15778.90 15319.85 132.13 o 4 0 0 32.15 28.82 15.04 o 6 0 0 1550.54 1668.31 69.85 o 1 1 0 38414.73 38218.79 120.20 o 2 1 0 668.63 690.93 19.10 o 3 1 0 276.63 231.34 14.19 o 4 1 0 88.35 87.22 11.85 o 5 1 0 115.53 120.52 17.46 o 6 1 0 171.94 181.70 20.21 o 7 1 0 104.88 192.73 69.65 o 0 2 0 7.49 11.99 5.20 o 1 2 0 112.64 120.47 4.98 o 2 2 0 1051.46 1034.36 22.09 o 3 2 0 81.77 79.07 9.33 o 4 2 0 116.90 128.88 14.16 o 5 2 0 26.98 9.64 12.34 o 6 2 0 6.34 13.88 14.65 o 7 2 0 1.52 -23.93 40.83 o 1 3 0 206.17 180.64 9.97 o 2 3 0 180.36 182.66 10.14 o 3 3 0 54.46 50.02 9.22 o 4 3 0 116.55 129.27 15.10 o 5 3 0 242.90 250.64 23.87 o 6 3 0 11.85 15.97 15.75 o 0 4 0 1266.84 1356.63 36.64 o 1 4 0 4635.02 4376.78 43.94 o 2 4 0 4004.66 4166.41 52.61 o 3 4 0 298.12 312.08 19.79 o 4 4 0 1342.51 1325.16 44.69 o 5 4 0 1584.84 1583.69 59.10 o 6 4 0 298.54 317.65 42.04 o 1 5 0 42.13 30.03 3.70 o 2 5 0 7201.69 7168.13 83.08 o 3 5 0 2061.49 2142.58 60.50 o 4 5 0 1942.54 1977.02 66.24 o 5 5 0 123.48 114.05 23.81 o 6 5 0 164.67 272.64 53.35 o 0 6 0 93.43 70.98 13.39 o 1 6 0 236.57 208.81 9.13 o 2 6 0 8.49 18.89 6.77 o 3 6 0 398.49 385.87 39.11 o 4 6 0 1214.67 1179.66 68.03 o 5 6 0 206.88 212.20 30.31 o 6 6 0 421.11 369.64 60.88 o 1 7 0 75.95 81.68 11.67 o 2 7 0 153.38 170.76 15.39 o 3 7 0 338.24 304.49 30.64 o 4 7 0 4.25 28.13 19.07 o 5 7 0 0.07 -1.30 23.74 o 0 8 0 1591.23 1510.25 56.42 o 1 8 0 3280.84 3320.06 67.60 o 2 8 0 978.64 945.26 35.71 o 3 8 0 180.75 150.34 31.05 o 4 8 0 122.93 138.38 27.55 o 5 8 0 2.25 10.25 25.21 o 1 9 0 383.86 355.90 23.23 o 2 9 0 37.60 66.67 15.24 o 3 9 0 173.23 219.48 31.38 o 4 9 0 58.20 64.30 22.97 o 0 10 0 105.73 145.32 25.02 o 1 10 0 29.90 13.98 13.68 o 2 10 0 20.59 54.49 24.07 o 3 10 0 69.80 73.72 26.68 o 4 10 0 131.57 189.86 44.27 o 1 11 0 635.93 660.33 48.07 o 2 11 0 85.21 112.43 30.29 o 3 11 0 4.81 13.71 21.44 o 0 12 0 632.81 605.27 67.80 o 1 12 0 189.73 212.02 36.74 o 2 12 0 33.11 59.84 26.51 o 1 0 1 199.25 202.53 7.74 o 2 0 1 7661.64 7500.90 66.73 o 3 0 1 98.21 84.30 10.33 o 4 0 1 2240.87 2291.58 52.21 o 5 0 1 1.66 13.70 9.44 o 6 0 1 54.72 52.33 14.59 o 7 0 1 35.41 85.22 35.00 o -7 1 1 184.90 119.52 56.87 o -6 1 1 203.63 233.38 23.84 o -5 1 1 592.45 610.66 29.57 o -4 1 1 65.22 63.84 9.84 o -3 1 1 678.49 669.02 22.94 o -2 1 1 2465.82 2428.62 32.67 o -1 1 1 15567.64 15526.47 54.55 o 1 1 1 15421.02 15552.57 52.90 o 2 1 1 2503.26 2473.32 35.37 o 3 1 1 666.11 661.25 24.88 o 4 1 1 61.06 51.64 11.93 o 5 1 1 606.97 598.35 29.23 o 6 1 1 204.68 177.11 17.85 o 7 1 1 192.35 210.03 46.86 o -7 2 1 153.40 92.90 41.38 o -6 2 1 53.45 85.63 22.93 o -5 2 1 746.78 789.60 36.21 o -4 2 1 1335.50 1249.71 36.58 o -3 2 1 2276.63 2325.59 42.15 o -2 2 1 5005.35 5158.22 47.90 o -1 2 1 3481.56 3444.64 22.56 o 0 2 1 281.03 353.40 8.81 o 1 2 1 3367.85 3298.76 25.62 o 2 2 1 5003.87 5086.41 48.28 o 3 2 1 2270.66 2293.47 45.72 o 4 2 1 1345.42 1314.73 40.32 o 5 2 1 753.86 786.74 36.44 o 6 2 1 51.60 35.30 23.07 o 7 2 1 154.15 104.31 45.73 o -6 3 1 197.87 164.26 24.77 o -5 3 1 829.88 840.22 37.44 o -4 3 1 701.93 709.33 28.42 o -3 3 1 58.65 72.26 9.48 o -2 3 1 1329.29 1308.13 26.05 o -1 3 1 1581.87 1556.02 19.08 o 0 3 1 5.22 -4.07 3.96 o 1 3 1 1547.95 1473.79 22.79 o 2 3 1 1286.41 1256.77 26.29 o 3 3 1 53.60 40.61 8.20 o 4 3 1 699.75 680.40 35.42 o 5 3 1 845.01 795.68 39.90 o 6 3 1 210.10 204.52 29.15 o -6 4 1 20.94 23.86 23.88 o -5 4 1 1268.42 1334.73 54.54 o -4 4 1 645.61 639.13 27.45 o -3 4 1 2898.24 2917.96 51.77 o -2 4 1 3235.90 3357.40 45.88 o -1 4 1 1561.78 1564.71 27.21 o 0 4 1 214.33 196.70 9.25 o 1 4 1 1532.02 1532.49 38.73 o 2 4 1 3249.25 3416.64 58.56 o 3 4 1 2889.06 2918.15 75.16 o 4 4 1 640.49 658.61 32.50 o 5 4 1 1280.62 1302.40 54.02 o 6 4 1 19.87 36.28 24.42 o -6 5 1 86.10 101.41 38.59 o -5 5 1 116.37 114.29 21.78 o -4 5 1 402.87 416.65 30.01 o -3 5 1 269.94 274.68 23.29 o -2 5 1 2791.96 2682.44 47.15 o -1 5 1 2203.29 2247.28 29.39 o 0 5 1 1773.23 1725.07 27.58 o 1 5 1 2232.92 2442.69 31.70 o 2 5 1 2816.33 2811.97 68.69 o 3 5 1 261.67 274.30 29.19 o 4 5 1 403.42 384.73 31.70 o 5 5 1 108.72 140.68 24.96 o 6 5 1 90.32 114.12 40.05 o -6 6 1 198.97 192.53 47.88 o -5 6 1 332.56 364.73 45.38 o -4 6 1 733.59 795.88 49.84 o -3 6 1 3215.66 3094.36 98.80 o -2 6 1 805.40 811.86 25.02 o -1 6 1 421.03 418.78 15.01 o 0 6 1 411.82 329.00 16.58 o 1 6 1 415.34 386.78 13.25 o 2 6 1 777.06 835.87 27.63 o 3 6 1 3243.51 3175.08 100.32 o 4 6 1 711.63 713.28 55.41 o 5 6 1 344.76 323.94 35.80 o 6 6 1 201.19 265.63 53.44 o -5 7 1 19.49 44.76 28.34 o -4 7 1 314.69 284.75 32.66 o -3 7 1 1708.49 1722.98 64.87 o -2 7 1 328.87 333.86 20.48 o -1 7 1 118.76 133.71 13.62 o 0 7 1 14.29 6.54 7.77 o 1 7 1 104.31 103.43 12.16 o 2 7 1 340.10 349.68 23.47 o 3 7 1 1691.50 1686.70 63.69 o 4 7 1 319.94 249.43 35.45 o 5 7 1 19.58 13.77 29.35 o -5 8 1 64.14 57.90 27.00 o -4 8 1 629.67 603.72 47.12 o -3 8 1 1275.74 1132.20 58.26 o -2 8 1 2986.26 2920.52 60.02 o -1 8 1 1007.57 1002.92 35.03 o 0 8 1 481.49 460.84 23.05 o 1 8 1 1005.17 1044.73 35.89 o 2 8 1 2934.62 2860.10 60.10 o 3 8 1 1287.19 1192.77 71.07 o 4 8 1 622.23 612.66 47.94 o 5 8 1 62.79 6.83 28.26 o -4 9 1 193.59 181.88 30.34 o -3 9 1 418.29 430.66 38.95 o -2 9 1 613.95 580.17 33.36 o -1 9 1 306.24 303.99 23.18 o 0 9 1 6.51 -6.21 9.30 o 1 9 1 295.74 300.72 21.70 o 2 9 1 612.90 526.57 40.02 o 3 9 1 421.79 378.87 44.77 o 4 9 1 199.01 152.56 34.20 o -4 10 1 51.09 21.29 47.84 o -3 10 1 160.59 157.48 28.93 o -2 10 1 139.13 144.76 27.12 o -1 10 1 1.45 9.02 16.50 o 0 10 1 222.61 214.34 21.39 o 1 10 1 0.35 -0.37 11.51 o 2 10 1 137.06 160.49 33.68 o 3 10 1 155.91 168.73 28.25 o 4 10 1 51.32 66.11 34.65 o -3 11 1 6.94 16.57 22.52 o -2 11 1 149.94 187.32 35.48 o -1 11 1 67.43 42.78 18.76 o 0 11 1 332.03 344.60 30.48 o 1 11 1 70.67 51.30 20.40 o 2 11 1 138.97 145.25 32.04 o 3 11 1 6.92 38.60 26.14 o -2 12 1 6.69 44.28 26.61 o -1 12 1 763.13 885.32 66.05 o 0 12 1 367.58 360.18 43.69 o 1 12 1 758.88 926.61 71.85 o 2 12 1 6.95 46.48 28.67 o 1 0 2 0.01 -3.69 4.09 o 2 0 2 1.57 10.91 7.41 o 3 0 2 0.77 -2.91 7.77 o 4 0 2 3.29 6.69 9.67 o 5 0 2 65.06 77.59 11.78 o 6 0 2 294.15 314.06 26.15 o 7 0 2 0.94 6.67 27.10 o -7 1 2 178.82 72.81 48.18 o -6 1 2 16.72 32.61 14.83 o -5 1 2 1060.92 1081.12 38.28 o -4 1 2 0.86 -6.42 7.16 o -3 1 2 462.87 467.84 19.71 o -2 1 2 880.99 849.12 22.79 o -1 1 2 1908.19 1954.22 22.20 o 1 1 2 1821.23 1873.23 20.27 o 2 1 2 908.37 850.57 22.70 o 3 1 2 475.33 489.12 24.79 o 4 1 2 0.45 12.10 9.61 o 5 1 2 1090.65 1135.18 39.61 o 6 1 2 17.70 37.29 15.90 o 7 1 2 175.82 102.61 31.12 o -7 2 2 219.74 252.23 67.22 o -6 2 2 1280.33 1150.77 54.98 o -5 2 2 609.49 627.02 30.98 o -4 2 2 158.40 151.10 15.37 o -3 2 2 4284.71 4411.38 68.70 o -2 2 2 4797.33 4842.04 48.87 o -1 2 2 9970.31 9796.49 42.42 o 0 2 2 968.87 941.42 12.76 o 1 2 2 9825.26 9519.30 44.11 o 2 2 2 4655.85 4656.81 49.74 o 3 2 2 4349.40 4303.48 58.07 o 4 2 2 172.71 162.05 14.66 o 5 2 2 605.54 615.59 35.36 o 6 2 2 1303.25 1309.73 56.86 o 7 2 2 212.23 200.52 58.02 o -7 3 2 111.73 57.02 37.12 o -6 3 2 242.52 218.49 36.02 o -5 3 2 568.49 581.46 36.08 o -4 3 2 666.42 653.72 27.26 o -3 3 2 938.91 927.03 27.07 o -2 3 2 48.07 47.17 7.10 o -1 3 2 2778.86 2893.30 28.73 o 0 3 2 2518.21 2448.67 24.84 o 1 3 2 2741.37 2860.11 27.45 o 2 3 2 45.01 48.53 8.02 o 3 3 2 914.26 875.25 27.25 o 4 3 2 642.40 654.19 31.87 o 5 3 2 562.63 530.11 30.83 o 6 3 2 259.71 228.43 30.15 o -6 4 2 232.82 205.69 48.41 o -5 4 2 524.66 521.90 35.35 o -4 4 2 273.38 265.02 21.27 o -3 4 2 246.53 254.18 16.13 o -2 4 2 424.92 428.04 13.94 o -1 4 2 388.58 406.30 15.36 o 0 4 2 0.60 4.37 4.23 o 1 4 2 392.70 426.55 13.48 o 2 4 2 422.60 426.52 17.39 o 3 4 2 253.29 241.70 18.21 o 4 4 2 260.39 248.42 22.18 o 5 4 2 522.23 520.13 36.44 o 6 4 2 230.64 262.30 39.16 o -6 5 2 34.90 37.14 29.11 o -5 5 2 12.47 -17.83 26.47 o -4 5 2 24.46 23.48 12.72 o -3 5 2 145.02 129.10 17.24 o -2 5 2 162.38 145.41 11.86 o -1 5 2 27.13 18.16 4.90 o 0 5 2 279.06 243.59 11.17 o 1 5 2 26.88 19.81 5.18 o 2 5 2 162.43 145.35 13.22 o 3 5 2 148.77 166.62 15.58 o 4 5 2 22.95 11.69 15.69 o 5 5 2 13.00 -13.68 19.18 o 6 5 2 35.20 23.30 31.14 o -6 6 2 99.56 84.87 56.74 o -5 6 2 290.69 293.21 42.20 o -4 6 2 182.02 197.00 27.26 o -3 6 2 2176.77 2120.80 82.36 o -2 6 2 2243.96 2234.37 40.24 o -1 6 2 1563.06 1366.66 44.20 o 0 6 2 159.42 133.80 9.23 o 1 6 2 1557.89 1421.32 33.90 o 2 6 2 2228.13 2249.47 45.47 o 3 6 2 2174.15 2193.87 84.45 o 4 6 2 181.38 158.39 29.68 o 5 6 2 279.83 260.21 32.62 o 6 6 2 99.81 135.59 70.32 o -5 7 2 557.61 612.85 65.73 o -4 7 2 12.78 0.03 17.42 o -3 7 2 113.89 127.91 28.34 o -2 7 2 657.49 665.30 27.46 o -1 7 2 979.29 973.47 31.71 o 0 7 2 987.31 922.31 28.97 o 1 7 2 1003.79 1053.87 33.32 o 2 7 2 645.34 683.67 34.66 o 3 7 2 104.22 92.32 28.44 o 4 7 2 13.01 22.72 24.61 o 5 7 2 560.90 661.49 50.72 o -5 8 2 502.66 586.01 59.89 o -4 8 2 120.64 179.28 30.04 o -3 8 2 856.12 837.03 51.13 o -2 8 2 1400.88 1447.24 42.48 o -1 8 2 46.67 40.90 15.84 o 0 8 2 9.38 14.42 8.63 o 1 8 2 49.04 45.05 11.96 o 2 8 2 1451.74 1479.89 47.44 o 3 8 2 861.26 750.13 57.30 o 4 8 2 118.67 112.95 28.93 o 5 8 2 516.29 462.19 53.41 o -4 9 2 75.41 93.22 35.59 o -3 9 2 43.54 45.20 22.62 o -2 9 2 392.80 365.87 27.45 o -1 9 2 189.99 184.81 17.67 o 0 9 2 2.62 14.16 12.53 o 1 9 2 189.33 223.06 19.42 o 2 9 2 398.42 364.86 29.48 o 3 9 2 44.90 55.47 25.72 o 4 9 2 75.90 31.11 29.25 o -4 10 2 31.87 110.91 56.17 o -3 10 2 167.54 164.90 31.32 o -2 10 2 115.72 120.38 24.66 o -1 10 2 524.59 543.48 33.34 o 0 10 2 12.06 32.75 12.86 o 1 10 2 537.87 537.57 33.53 o 2 10 2 111.45 90.15 26.97 o 3 10 2 166.53 127.59 28.06 o 4 10 2 34.14 -14.96 31.65 o -3 11 2 113.49 195.50 36.71 o -2 11 2 9.59 22.14 22.00 o -1 11 2 155.72 146.91 23.41 o 0 11 2 80.86 112.25 21.63 o 1 11 2 148.90 121.22 20.86 o 2 11 2 8.03 30.45 23.68 o 3 11 2 111.81 154.77 45.73 o -2 12 2 0.62 -27.02 27.28 o -1 12 2 144.23 244.38 39.49 o 0 12 2 0.04 3.85 61.81 o 1 12 2 142.33 193.89 40.16 o 2 12 2 1.07 6.97 34.81 o 1 0 3 691.46 595.97 17.61 o 2 0 3 8542.88 8510.71 70.11 o 3 0 3 444.36 464.20 21.38 o 4 0 3 1063.36 1104.70 34.18 o 5 0 3 304.42 285.59 20.78 o 6 0 3 32.84 32.29 13.45 o 7 0 3 76.84 27.65 61.07 o -7 1 3 5.46 19.38 49.42 o -6 1 3 119.87 88.91 17.96 o -5 1 3 402.84 393.42 24.37 o -4 1 3 294.84 290.74 17.30 o -3 1 3 512.63 496.31 21.50 o -2 1 3 289.58 292.34 13.21 o -1 1 3 1443.33 1368.44 16.91 o 1 1 3 1440.16 1340.03 24.96 o 2 1 3 297.67 282.85 13.91 o 3 1 3 551.78 533.64 22.79 o 4 1 3 301.59 320.10 23.18 o 5 1 3 411.34 392.15 24.45 o 6 1 3 120.16 113.25 20.79 o 7 1 3 3.89 14.02 42.14 o -7 2 3 209.33 184.63 55.96 o -6 2 3 109.13 114.39 24.87 o -5 2 3 579.99 568.39 28.89 o -4 2 3 56.95 55.12 10.14 o -3 2 3 1465.71 1421.48 31.47 o -2 2 3 21.47 24.20 6.02 o -1 2 3 10086.49 10061.58 46.41 o 0 2 3 409.63 341.47 7.16 o 1 2 3 10049.41 10120.25 46.15 o 2 2 3 15.99 18.96 6.54 o 3 2 3 1469.25 1434.88 34.14 o 4 2 3 59.31 60.11 10.13 o 5 2 3 589.07 577.32 34.49 o 6 2 3 114.24 167.55 27.72 o 7 2 3 208.53 143.05 40.14 o -7 3 3 82.74 63.51 44.27 o -6 3 3 123.47 167.53 33.17 o -5 3 3 93.59 77.99 18.28 o -4 3 3 10.66 12.20 8.46 o -3 3 3 209.55 193.50 12.73 o -2 3 3 1556.96 1574.44 27.90 o -1 3 3 1227.12 1205.21 17.15 o 0 3 3 4228.59 4070.62 32.80 o 1 3 3 1226.19 1178.67 16.03 o 2 3 3 1477.20 1455.23 30.92 o 3 3 3 216.93 200.10 14.71 o 4 3 3 15.21 5.40 8.92 o 5 3 3 99.00 119.32 17.78 o 6 3 3 131.69 123.66 26.68 o 7 3 3 83.09 64.85 38.91 o -6 4 3 974.31 973.23 88.02 o -5 4 3 372.42 342.97 27.11 o -4 4 3 1548.29 1533.66 47.20 o -3 4 3 423.26 433.83 18.86 o -2 4 3 12.43 28.17 5.02 o -1 4 3 2494.05 2628.34 33.36 o 0 4 3 47.46 34.75 4.92 o 1 4 3 2462.91 2558.44 32.22 o 2 4 3 13.29 23.37 6.82 o 3 4 3 397.77 385.92 20.50 o 4 4 3 1510.25 1445.79 48.25 o 5 4 3 358.94 366.82 32.32 o 6 4 3 980.24 1096.75 97.41 o -6 5 3 21.46 -4.19 23.39 o -5 5 3 216.66 182.78 32.51 o -4 5 3 724.05 769.28 38.08 o -3 5 3 222.27 196.29 20.15 o -2 5 3 269.75 229.04 15.74 o -1 5 3 48.92 35.97 6.15 o 0 5 3 917.18 829.70 18.99 o 1 5 3 51.87 48.12 5.89 o 2 5 3 274.78 224.33 13.46 o 3 5 3 217.25 214.53 17.90 o 4 5 3 680.77 724.93 41.78 o 5 5 3 214.02 162.67 22.26 o 6 5 3 23.88 15.38 22.34 o -6 6 3 158.13 166.77 61.36 o -5 6 3 253.99 341.18 44.31 o -4 6 3 687.06 641.19 43.27 o -3 6 3 40.32 20.16 16.43 o -2 6 3 777.63 719.30 22.95 o -1 6 3 3841.17 3834.83 59.83 o 0 6 3 956.08 910.83 21.04 o 1 6 3 3811.22 3604.92 58.29 o 2 6 3 780.72 778.35 27.58 o 3 6 3 35.00 19.18 13.24 o 4 6 3 686.22 687.45 53.94 o 5 6 3 244.76 246.02 31.89 o 6 6 3 158.85 181.03 64.96 o -5 7 3 5.36 3.01 27.28 o -4 7 3 384.34 347.51 34.74 o -3 7 3 1593.45 1584.63 63.84 o -2 7 3 1229.69 1187.94 36.10 o -1 7 3 175.84 184.92 15.14 o 0 7 3 271.51 262.77 14.63 o 1 7 3 175.66 170.68 15.09 o 2 7 3 1236.60 1187.76 44.92 o 3 7 3 1581.04 1499.28 75.10 o 4 7 3 384.43 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