#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019755.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_2019755 _cell_angle_alpha 90.000 _cell_angle_beta 91.187 _cell_angle_gamma 90.000 _cell_length_a 9.8806 _cell_length_b 8.5193 _cell_length_c 20.8102 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8257 _cod_data_source_file lg3150IVbsup5.hkl _cod_data_source_block IVb #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.09 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 13835.67 13912.18 404.45 o 4 0 0 638.47 662.63 24.10 o 6 0 0 603.36 659.72 27.80 o 8 0 0 2069.61 2083.91 65.66 o 10 0 0 1030.65 1060.14 87.70 o 1 1 0 4786.99 4792.71 75.44 o 2 1 0 25694.47 25587.52 286.90 o 3 1 0 262.23 223.82 10.23 o 4 1 0 934.95 916.16 19.25 o 5 1 0 1227.67 1127.53 23.19 o 6 1 0 15.66 6.55 14.44 o 7 1 0 3098.70 3127.32 56.13 o 8 1 0 247.15 334.28 27.61 o 9 1 0 1034.13 1084.21 54.42 o 10 1 0 83.23 131.39 41.21 o 11 1 0 573.96 475.69 56.36 o 0 2 0 4250.83 4464.90 87.25 o 1 2 0 231.82 253.21 9.87 o 2 2 0 549.59 595.37 13.20 o 3 2 0 2238.04 2442.15 31.73 o 4 2 0 395.35 556.90 15.66 o 5 2 0 412.29 399.90 17.35 o 6 2 0 2905.61 2665.88 41.20 o 7 2 0 17.93 5.23 23.19 o 8 2 0 93.92 123.24 32.39 o 9 2 0 182.22 236.41 36.15 o 10 2 0 384.93 394.49 51.40 o 11 2 0 41.05 129.21 49.15 o 1 3 0 179.57 144.32 10.27 o 2 3 0 67.32 71.95 10.33 o 3 3 0 71.11 54.36 12.09 o 4 3 0 23.09 12.75 11.81 o 5 3 0 339.11 333.96 16.83 o 6 3 0 0.09 4.95 18.04 o 7 3 0 381.91 356.13 25.45 o 8 3 0 0.43 -20.28 32.54 o 9 3 0 213.03 125.76 43.19 o 10 3 0 0.45 -38.00 38.00 o 11 3 0 462.75 613.80 62.04 o 0 4 0 2897.28 2956.99 57.42 o 1 4 0 284.89 325.24 14.40 o 2 4 0 1295.02 1492.77 26.35 o 3 4 0 2862.44 3100.75 43.97 o 4 4 0 1376.71 1461.64 27.64 o 5 4 0 85.11 68.29 19.30 o 6 4 0 83.20 78.07 18.19 o 7 4 0 194.42 196.40 25.41 o 8 4 0 53.40 67.65 30.75 o 9 4 0 1131.71 1122.50 53.22 o 10 4 0 121.04 102.26 54.62 o 11 4 0 132.08 151.48 62.76 o 1 5 0 1158.62 1162.00 24.94 o 2 5 0 829.99 847.33 22.02 o 3 5 0 1170.82 1092.10 26.43 o 4 5 0 0.01 4.93 15.38 o 5 5 0 3303.16 3190.06 47.09 o 6 5 0 160.93 160.34 22.00 o 7 5 0 2145.56 2121.36 45.12 o 8 5 0 114.44 73.27 36.04 o 9 5 0 385.79 369.71 53.64 o 10 5 0 31.50 132.47 60.69 o 0 6 0 4723.32 4784.86 90.80 o 1 6 0 720.52 688.80 25.77 o 2 6 0 3114.34 3117.17 51.38 o 3 6 0 470.65 481.49 24.25 o 4 6 0 180.79 204.42 24.70 o 5 6 0 5.64 26.61 18.88 o 6 6 0 439.17 438.48 29.13 o 7 6 0 67.46 35.49 23.57 o 8 6 0 247.65 311.05 49.05 o 9 6 0 33.32 32.83 60.16 o 1 7 0 2280.26 2312.35 63.81 o 2 7 0 765.29 800.32 47.66 o 3 7 0 691.79 658.54 38.78 o 4 7 0 49.17 21.59 25.24 o 5 7 0 10.49 -5.83 22.90 o 6 7 0 758.43 727.41 38.22 o 7 7 0 117.68 88.00 40.69 o 8 7 0 77.67 128.94 67.06 o 0 8 0 1.04 -25.00 53.13 o 1 8 0 858.27 759.91 49.82 o 2 8 0 32.69 14.10 36.02 o 3 8 0 202.49 213.43 44.15 o 4 8 0 1320.32 1304.74 63.36 o 5 8 0 72.67 97.85 43.34 o 6 8 0 842.96 835.03 61.44 o 7 8 0 5.67 -87.10 87.10 o 1 9 0 443.46 408.72 49.90 o 2 9 0 27.65 -39.01 39.01 o 3 9 0 260.49 261.20 50.56 o 4 9 0 5.02 -29.93 44.57 o 5 9 0 84.24 48.82 54.24 o 0 10 0 163.34 158.27 110.58 o 1 10 0 0.41 -38.89 58.22 o 2 10 0 6.06 16.89 48.59 o -11 0 1 484.02 485.79 81.23 o -9 0 1 2994.80 2846.95 84.72 o -7 0 1 954.11 947.70 45.28 o -5 0 1 19764.38 19890.71 322.28 o -3 0 1 3184.93 2962.39 55.46 o -1 0 1 4106.77 3893.28 182.49 o 1 0 1 1075.68 1081.80 36.75 o 3 0 1 1779.27 1931.56 37.59 o 5 0 1 3076.18 3104.42 60.12 o 7 0 1 3090.34 3087.80 77.08 o 9 0 1 1486.17 1474.15 167.79 o 11 0 1 319.40 446.21 127.23 o -11 1 1 82.72 97.20 45.27 o -10 1 1 709.59 707.38 54.92 o -9 1 1 535.15 457.36 38.43 o -8 1 1 1591.62 1502.19 42.79 o -7 1 1 686.21 728.91 29.97 o -6 1 1 891.58 863.23 21.97 o -5 1 1 985.72 1070.41 21.61 o -4 1 1 312.47 302.02 13.75 o -3 1 1 608.97 579.77 15.75 o -2 1 1 46.66 59.78 7.99 o -1 1 1 26932.54 26987.04 376.02 o 0 1 1 12106.72 11730.86 179.76 o 1 1 1 2903.75 2799.68 41.19 o 2 1 1 17244.05 17584.64 187.16 o 3 1 1 823.81 825.74 15.96 o 4 1 1 555.90 472.16 14.91 o 5 1 1 568.64 713.97 19.08 o 6 1 1 742.59 732.23 21.22 o 7 1 1 189.08 191.21 20.47 o 8 1 1 81.16 49.35 47.46 o 9 1 1 395.58 381.47 42.57 o 10 1 1 222.29 317.31 60.24 o 11 1 1 4.98 75.54 56.48 o -11 2 1 374.69 408.84 56.72 o -10 2 1 0.21 4.54 38.24 o -9 2 1 543.85 523.59 48.11 o -8 2 1 260.38 244.85 27.02 o -7 2 1 19.53 -16.86 16.86 o -6 2 1 1855.52 1881.20 31.86 o -5 2 1 6.43 16.95 12.22 o -4 2 1 607.72 615.99 16.61 o -3 2 1 2513.13 2698.35 34.22 o -2 2 1 2127.99 2090.89 28.51 o -1 2 1 144.00 149.19 8.19 o 0 2 1 7493.94 7648.95 93.67 o 1 2 1 13131.33 13263.78 151.07 o 2 2 1 6.56 0.52 7.93 o 3 2 1 800.77 972.28 18.66 o 4 2 1 365.31 445.01 14.38 o 5 2 1 2.40 6.28 11.70 o 6 2 1 314.65 282.91 17.88 o 7 2 1 841.98 825.92 28.32 o 8 2 1 556.93 569.19 37.10 o 9 2 1 1.30 -15.07 33.36 o 10 2 1 106.09 118.97 42.12 o 11 2 1 528.41 600.74 63.50 o -11 3 1 28.07 107.13 50.38 o -10 3 1 50.44 17.34 40.65 o -9 3 1 32.14 24.60 30.90 o -8 3 1 161.24 111.81 27.02 o -7 3 1 1089.36 1064.48 36.12 o -6 3 1 2605.06 2484.52 41.20 o -5 3 1 18.65 17.81 16.44 o -4 3 1 221.45 175.99 14.19 o -3 3 1 729.13 804.15 17.51 o -2 3 1 17.31 23.40 10.09 o -1 3 1 3.56 8.58 9.74 o 0 3 1 5.37 3.62 9.32 o 1 3 1 5068.61 5405.46 65.36 o 2 3 1 4522.21 4812.97 59.53 o 3 3 1 11.91 13.44 10.86 o 4 3 1 313.24 266.49 14.96 o 5 3 1 48.75 23.95 12.11 o 6 3 1 915.03 799.45 24.67 o 7 3 1 237.77 236.18 23.73 o 8 3 1 4056.22 4050.28 80.66 o 9 3 1 1380.85 1417.53 61.09 o 10 3 1 621.45 735.32 57.11 o 11 3 1 103.31 60.51 51.51 o -11 4 1 51.46 36.08 55.15 o -10 4 1 0.62 -3.02 41.96 o -9 4 1 280.50 275.98 43.37 o -8 4 1 424.24 453.80 34.47 o -7 4 1 699.57 666.16 31.27 o -6 4 1 1492.43 1458.32 33.56 o -5 4 1 542.17 488.35 20.28 o -4 4 1 80.11 77.71 17.46 o -3 4 1 3915.54 4014.51 53.52 o -2 4 1 40.65 39.21 12.46 o -1 4 1 839.38 742.86 18.62 o 0 4 1 343.57 384.55 14.83 o 1 4 1 1634.45 1716.40 28.23 o 2 4 1 169.16 155.34 13.94 o 3 4 1 3539.09 3500.50 48.33 o 4 4 1 160.90 180.24 16.71 o 5 4 1 1722.11 1625.36 30.39 o 6 4 1 541.14 525.04 22.83 o 7 4 1 695.63 716.25 31.95 o 8 4 1 202.83 193.01 34.54 o 9 4 1 576.15 636.26 44.68 o 10 4 1 1.82 27.82 42.74 o 11 4 1 599.81 653.72 75.78 o -10 5 1 950.82 982.27 71.07 o -9 5 1 472.34 384.38 48.15 o -8 5 1 804.85 838.74 50.65 o -7 5 1 255.94 251.42 28.05 o -6 5 1 3.60 -17.60 17.60 o -5 5 1 331.07 282.26 21.72 o -4 5 1 806.81 842.49 27.91 o -3 5 1 1387.19 1470.62 28.25 o -2 5 1 733.43 750.99 21.94 o -1 5 1 400.57 400.56 17.50 o 0 5 1 4138.18 4258.54 56.52 o 1 5 1 852.24 932.06 23.17 o 2 5 1 1673.75 1645.32 30.45 o 3 5 1 347.04 327.74 21.58 o 4 5 1 778.98 766.69 25.59 o 5 5 1 5.31 23.02 16.14 o 6 5 1 17.58 17.41 17.78 o 7 5 1 52.16 58.86 31.21 o 8 5 1 6.84 -19.23 48.42 o 9 5 1 1.46 -32.16 38.33 o 10 5 1 4.97 1.70 56.36 o -9 6 1 487.67 487.24 60.40 o -8 6 1 373.15 282.84 49.08 o -7 6 1 769.13 757.62 37.77 o -6 6 1 259.22 258.31 30.23 o -5 6 1 1019.56 1038.85 32.90 o -4 6 1 12.34 2.93 23.72 o -3 6 1 1817.45 1834.37 39.19 o -2 6 1 1085.39 1108.94 30.51 o -1 6 1 77.16 68.00 21.83 o 0 6 1 241.71 242.09 23.05 o 1 6 1 545.82 591.33 23.40 o 2 6 1 50.28 53.02 17.44 o 3 6 1 162.13 117.30 23.76 o 4 6 1 462.40 469.54 28.11 o 5 6 1 1457.57 1429.74 34.41 o 6 6 1 617.55 603.50 28.02 o 7 6 1 1314.16 1234.97 58.48 o 8 6 1 9.34 13.94 38.61 o 9 6 1 162.26 180.40 56.26 o -8 7 1 185.61 246.79 76.56 o -7 7 1 2.31 38.49 35.87 o -6 7 1 909.87 981.73 50.31 o -5 7 1 45.53 99.52 27.58 o -4 7 1 1101.92 1132.22 41.28 o -3 7 1 542.75 560.94 34.40 o -2 7 1 3051.56 3040.07 106.77 o -1 7 1 1385.22 1398.39 45.43 o 0 7 1 464.86 407.28 32.45 o 1 7 1 513.84 552.96 35.55 o 2 7 1 86.38 94.86 28.84 o 3 7 1 130.31 93.92 30.55 o 4 7 1 7.63 17.83 25.69 o 5 7 1 78.41 118.46 34.15 o 6 7 1 2.78 1.44 27.24 o 7 7 1 0.18 9.04 38.81 o 8 7 1 255.41 206.86 58.53 o -7 8 1 5.60 75.25 73.32 o -6 8 1 134.57 254.90 51.82 o -5 8 1 119.26 105.34 35.24 o -4 8 1 726.36 732.34 55.68 o -3 8 1 4.04 24.58 35.52 o -2 8 1 76.17 147.55 40.81 o -1 8 1 369.48 469.72 47.34 o 0 8 1 82.75 71.66 36.00 o 1 8 1 2168.48 2170.90 69.19 o 2 8 1 38.13 -16.81 52.36 o 3 8 1 1335.91 1360.56 60.07 o 4 8 1 1.69 -2.27 37.28 o 5 8 1 250.14 267.80 49.76 o 6 8 1 63.08 33.60 51.57 o 7 8 1 57.16 43.76 75.47 o -5 9 1 15.68 63.66 39.88 o -4 9 1 642.15 603.73 61.30 o -3 9 1 235.10 268.06 51.10 o -2 9 1 420.44 343.98 52.44 o -1 9 1 541.01 599.64 56.05 o 0 9 1 216.53 149.07 47.41 o 1 9 1 424.48 425.57 52.50 o 2 9 1 391.94 448.91 70.29 o 3 9 1 0.12 17.23 45.32 o 4 9 1 385.05 410.98 61.14 o 5 9 1 282.43 256.69 54.88 o -2 10 1 8.82 -2.59 49.31 o -1 10 1 1.12 -39.96 48.05 o 0 10 1 0.42 -5.11 46.54 o 1 10 1 2.22 18.77 54.33 o 2 10 1 14.20 73.29 48.96 o -10 0 2 8.17 57.59 59.57 o -8 0 2 1565.01 1620.93 61.08 o -6 0 2 1053.01 1047.77 42.77 o -4 0 2 30.87 10.20 16.45 o -2 0 2 2281.68 2570.30 53.58 o 0 0 2 16.05 15.55 5.28 o 2 0 2 14493.03 14581.16 255.68 o 4 0 2 1503.72 1672.31 36.28 o 6 0 2 3602.01 3679.95 71.00 o 8 0 2 222.85 300.46 53.14 o 10 0 2 816.43 762.21 127.36 o -11 1 2 79.56 3.86 44.42 o -10 1 2 33.89 -24.68 35.82 o -9 1 2 865.12 888.94 39.35 o -8 1 2 244.22 244.36 30.94 o -7 1 2 608.19 577.43 27.90 o -6 1 2 6359.47 6465.74 84.00 o -5 1 2 499.72 506.56 20.08 o -4 1 2 1948.50 1983.81 32.36 o -3 1 2 2837.12 2816.87 39.87 o -2 1 2 4206.43 4395.96 56.33 o -1 1 2 7856.60 7304.27 95.17 o 0 1 2 1110.07 1325.38 24.22 o 1 1 2 3313.49 3236.90 40.91 o 2 1 2 6384.71 6359.54 69.68 o 3 1 2 2376.15 2540.92 33.87 o 4 1 2 687.89 760.97 17.94 o 5 1 2 2258.31 2319.36 35.06 o 6 1 2 23.04 -2.59 14.73 o 7 1 2 177.37 202.99 17.94 o 8 1 2 741.07 692.20 43.54 o 9 1 2 42.45 61.05 35.12 o 10 1 2 190.26 203.31 43.85 o 11 1 2 562.72 669.05 57.88 o -11 2 2 2.54 13.52 42.76 o -10 2 2 89.36 38.12 34.68 o -9 2 2 34.86 96.16 28.59 o -8 2 2 2.75 9.20 25.46 o -7 2 2 1095.48 1131.47 34.34 o -6 2 2 537.85 510.44 23.41 o -5 2 2 1491.41 1452.89 27.21 o -4 2 2 4617.08 4563.21 62.08 o -3 2 2 0.56 -3.48 8.37 o -2 2 2 407.03 365.61 11.23 o -1 2 2 130.46 163.45 9.60 o 0 2 2 3612.53 3684.62 47.36 o 1 2 2 2909.08 2900.74 36.42 o 2 2 2 338.57 386.65 11.36 o 3 2 2 0.33 -7.60 7.60 o 4 2 2 1806.93 1909.30 28.12 o 5 2 2 537.77 554.98 18.41 o 6 2 2 2.40 -3.73 13.66 o 7 2 2 715.31 668.78 38.69 o 8 2 2 1403.76 1359.49 46.10 o 9 2 2 251.11 221.63 41.57 o 10 2 2 286.57 302.87 48.88 o 11 2 2 57.22 -25.19 44.29 o -11 3 2 228.65 261.63 58.37 o -10 3 2 164.68 179.03 41.30 o -9 3 2 1269.55 1261.63 63.00 o -8 3 2 72.44 39.63 23.99 o -7 3 2 1564.95 1538.89 41.07 o -6 3 2 1532.89 1562.42 34.74 o -5 3 2 43.97 51.79 14.21 o -4 3 2 93.31 111.64 12.87 o -3 3 2 1643.40 1547.93 24.70 o -2 3 2 3.57 14.98 13.14 o -1 3 2 2054.25 2150.63 32.46 o 0 3 2 35.62 31.72 11.85 o 1 3 2 1262.92 1285.60 23.99 o 2 3 2 42.86 30.66 9.47 o 3 3 2 5705.08 5948.32 73.32 o 4 3 2 1661.40 1820.05 28.88 o 5 3 2 1330.93 1179.27 24.58 o 6 3 2 220.38 223.27 19.25 o 7 3 2 227.83 223.31 30.74 o 8 3 2 176.94 147.84 44.47 o 9 3 2 68.76 19.87 44.03 o 10 3 2 13.85 40.63 54.07 o 11 3 2 79.26 119.22 51.98 o -11 4 2 580.55 802.74 138.97 o -10 4 2 241.05 231.92 56.96 o -9 4 2 13.85 -13.69 46.08 o -8 4 2 4725.95 4673.48 101.12 o -7 4 2 2570.46 2404.92 52.46 o -6 4 2 517.34 531.79 25.00 o -5 4 2 78.05 50.18 15.99 o -4 4 2 475.93 458.90 17.54 o -3 4 2 37.54 11.80 14.87 o -2 4 2 906.26 909.78 19.36 o -1 4 2 170.39 213.04 13.17 o 0 4 2 3032.08 3080.62 46.05 o 1 4 2 222.03 194.64 13.96 o 2 4 2 5548.94 5780.59 72.19 o 3 4 2 362.73 366.34 16.86 o 4 4 2 229.28 247.56 17.01 o 5 4 2 880.99 864.58 23.98 o 6 4 2 2074.84 2025.16 35.54 o 7 4 2 6444.62 6277.37 99.73 o 8 4 2 17.09 11.62 33.35 o 9 4 2 14.75 68.08 40.37 o 10 4 2 455.95 507.65 57.04 o -10 5 2 23.68 52.32 48.18 o -9 5 2 35.57 75.85 42.17 o -8 5 2 115.64 119.20 40.67 o -7 5 2 190.13 200.13 32.92 o -6 5 2 14.50 4.07 19.85 o -5 5 2 281.71 290.66 23.10 o -4 5 2 325.29 285.02 19.42 o -3 5 2 141.45 171.38 18.24 o -2 5 2 14.99 3.29 14.57 o -1 5 2 2314.72 2282.50 35.80 o 0 5 2 9.44 12.09 12.27 o 1 5 2 206.06 227.94 16.25 o 2 5 2 648.03 653.16 21.21 o 3 5 2 76.39 79.60 16.48 o 4 5 2 36.50 13.68 17.43 o 5 5 2 404.08 425.54 21.16 o 6 5 2 426.50 359.02 23.24 o 7 5 2 1521.04 1400.92 44.19 o 8 5 2 17.59 -28.16 57.37 o 9 5 2 1355.59 1410.19 75.67 o 10 5 2 0.31 31.21 53.69 o -9 6 2 43.83 9.66 46.23 o -8 6 2 571.50 673.26 64.50 o -7 6 2 36.39 40.84 26.76 o -6 6 2 9.89 20.99 22.58 o -5 6 2 331.06 270.24 24.51 o -4 6 2 428.77 444.05 27.59 o -3 6 2 268.50 255.59 23.03 o -2 6 2 472.46 482.12 25.46 o -1 6 2 104.51 97.63 19.28 o 0 6 2 1481.67 1431.14 32.78 o 1 6 2 2241.90 2306.74 42.16 o 2 6 2 700.60 689.60 24.91 o 3 6 2 376.57 374.87 25.27 o 4 6 2 201.63 237.15 25.55 o 5 6 2 65.21 72.80 23.66 o 6 6 2 28.75 73.45 28.54 o 7 6 2 557.22 561.48 69.63 o 8 6 2 60.06 45.88 44.04 o 9 6 2 9.28 -12.91 78.06 o -8 7 2 102.88 106.94 75.02 o -7 7 2 326.80 320.09 39.73 o -6 7 2 810.90 812.97 43.66 o -5 7 2 101.41 123.75 28.47 o -4 7 2 894.39 863.02 39.99 o -3 7 2 743.06 686.96 36.08 o -2 7 2 208.94 214.35 28.83 o -1 7 2 297.76 297.03 31.45 o 0 7 2 983.23 938.12 39.62 o 1 7 2 110.72 127.59 27.67 o 2 7 2 507.48 493.07 43.12 o 3 7 2 932.72 879.78 50.92 o 4 7 2 381.10 405.62 35.26 o 5 7 2 1645.05 1705.03 53.74 o 6 7 2 302.59 272.46 39.34 o 7 7 2 482.93 495.41 54.06 o 8 7 2 30.51 -11.35 42.06 o -7 8 2 146.07 132.19 45.00 o -6 8 2 92.55 93.19 53.56 o -5 8 2 32.43 9.87 40.23 o -4 8 2 1507.03 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