#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019719.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_2019719 _cell_angle_alpha 90.000 _cell_angle_beta 98.050 _cell_angle_gamma 90.000 _cell_length_a 4.8700 _cell_length_b 18.6940 _cell_length_c 17.1957 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file lg3149IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan_0m_Cc in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 0 0 -20 512.13 341.96 110.54 o 1 1 -20 86.25 38.80 31.96 o 0 2 -20 19.18 13.82 25.67 o 1 3 -20 243.02 219.33 17.80 o -1 1 -19 172.24 118.68 41.06 o 1 1 -19 55.15 40.21 26.28 o 0 2 -19 110.74 37.96 29.16 o 2 2 -19 46.79 37.40 6.62 o -1 3 -19 415.39 331.23 66.66 o 1 3 -19 112.76 147.27 40.62 o 0 4 -19 109.36 123.31 17.58 o 2 4 -19 42.48 36.97 10.60 o 1 5 -19 169.64 205.51 25.91 o 0 6 -19 71.10 31.39 30.18 o 2 6 -19 164.43 174.41 42.33 o 1 7 -19 95.05 90.51 14.41 o -2 0 -18 32.56 7.90 37.03 o 0 0 -18 16.96 23.14 36.21 o 2 0 -18 346.91 185.96 68.61 o -1 1 -18 33.03 26.41 37.16 o 1 1 -18 400.82 404.08 50.00 o 3 1 -18 42.95 30.44 13.43 o 0 2 -18 14.03 34.47 25.29 o 2 2 -18 17.38 14.21 10.26 o -1 3 -18 54.46 38.34 25.89 o 1 3 -18 52.34 45.01 7.34 o 3 3 -18 173.75 154.25 43.70 o 0 4 -18 222.88 212.82 43.43 o 2 4 -18 328.25 294.12 45.58 o -1 5 -18 2.88 7.99 33.22 o 1 5 -18 133.30 102.10 13.93 o 3 5 -18 18.90 6.81 8.71 o 0 6 -18 168.29 173.89 20.32 o 2 6 -18 181.29 219.58 45.34 o -1 7 -18 102.15 92.17 32.70 o 1 7 -18 55.99 62.91 21.05 o 0 8 -18 278.97 270.27 35.38 o 2 8 -18 147.50 158.29 42.31 o 1 9 -18 15.02 24.29 13.01 o 0 10 -18 68.27 89.29 9.45 o -1 1 -17 425.24 410.84 66.07 o 1 1 -17 115.20 103.64 9.13 o 3 1 -17 170.65 177.31 39.35 o -2 2 -17 319.33 278.65 78.96 o 0 2 -17 665.61 688.77 60.37 o 2 2 -17 52.15 47.28 8.51 o -1 3 -17 86.18 113.61 33.35 o 1 3 -17 140.82 129.33 16.68 o 3 3 -17 129.16 134.00 15.25 o -2 4 -17 183.74 150.32 42.47 o 0 4 -17 22.41 17.68 5.32 o 2 4 -17 10.26 8.63 16.83 o -1 5 -17 117.45 75.92 30.13 o 1 5 -17 151.26 145.20 12.25 o 3 5 -17 143.37 150.77 13.86 o -2 6 -17 203.47 144.70 49.42 o 0 6 -17 466.79 483.68 69.79 o 2 6 -17 379.15 360.46 31.83 o -1 7 -17 21.99 -20.34 20.34 o 1 7 -17 28.25 29.49 10.25 o 3 7 -17 3.55 -2.67 6.13 o 0 8 -17 508.09 543.82 44.50 o 2 8 -17 102.89 93.90 13.66 o -1 9 -17 17.06 38.75 27.08 o 1 9 -17 34.12 36.21 5.57 o 0 10 -17 31.25 31.73 10.24 o 2 10 -17 267.67 343.57 56.34 o 1 11 -17 57.18 48.03 10.36 o 0 12 -17 25.88 26.01 13.38 o -2 0 -16 11.12 18.51 30.77 o 0 0 -16 1095.42 924.88 191.40 o 2 0 -16 562.04 567.21 62.76 o -1 1 -16 171.94 86.98 29.53 o 1 1 -16 388.50 364.76 43.11 o 3 1 -16 238.71 208.43 40.02 o -2 2 -16 71.80 83.33 29.23 o 0 2 -16 127.76 141.94 18.76 o 2 2 -16 134.97 113.87 19.52 o 4 2 -16 32.99 41.11 7.08 o -1 3 -16 165.63 157.68 35.77 o 1 3 -16 1730.53 1687.73 138.67 o 3 3 -16 94.27 108.85 21.29 o -2 4 -16 64.32 35.75 24.01 o 0 4 -16 84.15 79.97 14.52 o 2 4 -16 190.76 216.59 45.40 o 4 4 -16 19.41 21.78 6.81 o -1 5 -16 74.86 42.28 23.45 o 1 5 -16 265.86 232.49 36.19 o 3 5 -16 56.83 34.94 10.48 o -2 6 -16 77.79 103.33 32.47 o 0 6 -16 60.11 54.41 6.08 o 2 6 -16 4.46 -3.93 6.32 o -1 7 -16 242.04 256.76 49.69 o 1 7 -16 230.51 265.61 51.57 o 3 7 -16 227.65 210.58 24.50 o -2 8 -16 81.70 5.41 26.43 o 0 8 -16 885.94 852.22 53.43 o 2 8 -16 226.11 214.13 29.29 o -1 9 -16 82.42 51.72 28.72 o 1 9 -16 251.33 217.24 19.05 o 3 9 -16 24.42 30.92 61.12 o 0 10 -16 15.14 20.35 11.53 o 2 10 -16 98.95 97.20 14.25 o -1 11 -16 459.58 412.20 72.77 o 1 11 -16 251.61 234.97 44.54 o 0 12 -16 80.23 76.54 25.10 o 2 12 -16 38.29 25.99 27.36 o 1 13 -16 51.25 42.26 6.87 o -3 1 -15 692.66 724.60 102.39 o -1 1 -15 800.75 744.67 99.37 o 1 1 -15 309.64 308.29 42.89 o 3 1 -15 162.50 146.93 18.28 o -2 2 -15 76.86 96.31 26.93 o 0 2 -15 765.51 855.37 82.19 o 2 2 -15 800.77 723.45 79.71 o 4 2 -15 229.94 221.08 19.33 o -3 3 -15 6.70 16.68 23.66 o -1 3 -15 489.47 489.59 44.29 o 1 3 -15 17.65 11.37 8.94 o 3 3 -15 205.09 191.95 25.03 o -2 4 -15 193.72 203.07 40.10 o 0 4 -15 377.06 358.05 26.96 o 2 4 -15 165.23 141.62 11.48 o 4 4 -15 20.46 34.03 6.26 o -3 5 -15 16.93 27.05 24.38 o -1 5 -15 586.40 636.07 77.47 o 1 5 -15 360.86 352.99 30.00 o 3 5 -15 100.55 126.11 47.10 o -2 6 -15 96.15 88.49 29.27 o 0 6 -15 138.55 165.13 24.23 o 2 6 -15 15.10 9.42 5.80 o 4 6 -15 168.16 138.49 18.65 o -1 7 -15 63.50 68.14 16.06 o 1 7 -15 196.16 173.84 31.48 o 3 7 -15 74.40 66.00 16.34 o -2 8 -15 73.06 55.55 25.84 o 0 8 -15 329.66 294.48 49.95 o 2 8 -15 74.85 90.66 18.22 o -1 9 -15 113.94 138.29 18.22 o 1 9 -15 169.05 181.79 16.15 o 3 9 -15 119.98 125.27 34.31 o -2 10 -15 58.45 55.78 34.17 o 0 10 -15 760.65 774.35 56.79 o 2 10 -15 72.68 62.50 13.44 o -1 11 -15 253.31 243.26 49.96 o 1 11 -15 32.94 22.46 5.04 o 3 11 -15 22.67 19.77 5.15 o 0 12 -15 40.06 41.95 6.67 o 2 12 -15 161.57 132.21 12.34 o -1 13 -15 49.36 45.40 27.23 o 1 13 -15 358.73 333.49 61.81 o 0 14 -15 14.96 17.52 4.79 o 2 14 -15 22.74 24.13 22.05 o 1 15 -15 9.48 14.56 5.85 o -2 0 -14 84.29 70.24 34.31 o 0 0 -14 1356.82 1227.64 212.09 o 2 0 -14 1683.46 1567.69 159.00 o 4 0 -14 288.84 209.64 18.51 o -3 1 -14 135.25 119.78 33.49 o -1 1 -14 110.88 120.44 27.61 o 1 1 -14 635.04 587.84 36.43 o 3 1 -14 104.94 101.27 7.58 o -2 2 -14 155.83 184.78 34.88 o 0 2 -14 8.54 10.02 3.41 o 2 2 -14 861.86 811.64 96.71 o 4 2 -14 58.34 44.38 7.35 o -3 3 -14 46.56 59.48 26.66 o -1 3 -14 31.45 32.56 4.23 o 1 3 -14 29.50 23.18 5.96 o 3 3 -14 201.57 189.26 42.81 o -2 4 -14 601.97 545.88 79.65 o 0 4 -14 1202.25 1136.54 67.40 o 2 4 -14 863.67 827.06 62.29 o 4 4 -14 293.32 298.14 79.50 o -3 5 -14 44.09 36.06 24.66 o -1 5 -14 119.71 101.91 18.91 o 1 5 -14 1090.91 1025.97 61.30 o 3 5 -14 23.91 24.05 4.80 o -2 6 -14 105.92 92.39 28.32 o 0 6 -14 88.56 83.71 12.10 o 2 6 -14 139.80 126.80 10.46 o 4 6 -14 40.89 17.40 14.84 o -3 7 -14 32.13 52.22 26.59 o -1 7 -14 364.02 379.75 22.72 o 1 7 -14 920.23 865.40 51.29 o 3 7 -14 35.71 31.89 10.35 o -2 8 -14 273.46 190.41 44.13 o 0 8 -14 266.59 270.88 32.92 o 2 8 -14 361.98 339.51 30.61 o 4 8 -14 14.12 22.23 13.61 o -1 9 -14 182.51 168.25 11.81 o 1 9 -14 87.68 66.71 11.81 o 3 9 -14 81.36 65.99 8.08 o -2 10 -14 25.32 9.85 20.17 o 0 10 -14 242.82 253.08 17.11 o 2 10 -14 68.53 42.93 7.68 o -1 11 -14 382.57 377.46 60.86 o 1 11 -14 181.93 203.47 28.58 o 3 11 -14 161.46 131.95 31.58 o -2 12 -14 100.26 97.70 31.38 o 0 12 -14 432.35 437.57 61.49 o 2 12 -14 462.70 420.76 38.35 o -1 13 -14 107.26 102.97 28.16 o 1 13 -14 76.71 85.23 12.58 o 3 13 -14 3.19 23.59 15.52 o 0 14 -14 109.63 134.20 14.37 o 2 14 -14 219.29 218.54 70.11 o -1 15 -14 88.31 86.94 32.11 o 1 15 -14 28.32 27.78 9.24 o 0 16 -14 30.11 11.68 5.05 o -3 1 -13 33.58 31.91 21.03 o -1 1 -13 1341.91 1282.63 163.21 o 1 1 -13 58.43 48.68 5.33 o 3 1 -13 559.95 546.80 71.32 o -2 2 -13 514.83 445.49 66.66 o 0 2 -13 599.94 604.22 35.76 o 2 2 -13 351.85 354.80 23.09 o 4 2 -13 278.62 273.63 21.78 o -3 3 -13 393.77 366.58 60.73 o -1 3 -13 244.52 230.91 14.80 o 1 3 -13 13.35 15.39 3.45 o 3 3 -13 545.71 502.37 63.22 o -2 4 -13 802.70 723.12 96.83 o 0 4 -13 148.25 136.21 12.17 o 2 4 -13 348.74 320.97 41.96 o 4 4 -13 107.96 119.34 31.45 o -3 5 -13 206.77 212.73 40.71 o -1 5 -13 116.55 111.77 20.44 o 1 5 -13 1418.69 1383.02 80.81 o 3 5 -13 880.51 777.10 49.56 o -2 6 -13 217.63 241.07 42.07 o 0 6 -13 170.69 148.12 10.67 o 2 6 -13 778.49 736.02 81.07 o 4 6 -13 11.19 6.67 14.16 o -3 7 -13 51.22 56.28 24.38 o -1 7 -13 745.51 748.38 43.84 o 1 7 -13 526.74 458.39 46.62 o 3 7 -13 41.78 32.15 7.49 o -2 8 -13 191.10 143.37 34.06 o 0 8 -13 244.88 254.94 29.35 o 2 8 -13 216.94 218.11 14.87 o 4 8 -13 52.45 38.60 20.96 o -3 9 -13 50.95 27.04 23.36 o -1 9 -13 90.28 89.70 15.88 o 1 9 -13 143.83 130.66 20.21 o 3 9 -13 405.74 446.11 69.16 o -2 10 -13 66.30 37.17 22.93 o 0 10 -13 517.84 504.70 71.41 o 2 10 -13 255.10 230.85 16.02 o 4 10 -13 114.30 88.82 23.69 o -1 11 -13 2.53 -1.08 3.21 o 1 11 -13 170.75 145.49 21.72 o 3 11 -13 83.83 71.17 7.83 o -2 12 -13 157.90 149.61 37.48 o 0 12 -13 388.77 366.14 62.30 o 2 12 -13 278.04 265.38 20.84 o -1 13 -13 17.88 27.26 7.13 o 1 13 -13 157.62 126.14 10.79 o 3 13 -13 155.92 195.69 44.79 o -2 14 -13 48.84 36.27 25.35 o 0 14 -13 109.91 91.19 8.34 o 2 14 -13 152.53 149.79 44.92 o -1 15 -13 5.37 4.79 14.80 o 1 15 -13 276.31 266.52 19.96 o 0 16 -13 396.73 423.28 71.00 o 2 16 -13 165.00 185.89 86.17 o 1 17 -13 185.83 183.98 26.68 o -4 0 -12 307.78 251.03 68.34 o -2 0 -12 2177.08 1903.95 352.31 o 0 0 -12 1474.75 1471.38 88.75 o 2 0 -12 716.07 665.88 42.56 o 4 0 -12 154.66 143.21 13.61 o -3 1 -12 98.31 96.93 26.15 o -1 1 -12 59.19 42.90 17.12 o 1 1 -12 1064.49 1046.11 49.61 o 3 1 -12 69.83 59.66 8.99 o 5 1 -12 79.51 76.23 8.98 o -4 2 -12 78.06 68.39 27.95 o -2 2 -12 19.78 14.64 14.81 o 0 2 -12 26.23 27.88 12.15 o 2 2 -12 762.79 767.42 58.05 o 4 2 -12 48.70 31.57 20.28 o -3 3 -12 63.99 41.15 24.37 o -1 3 -12 59.17 55.74 4.74 o 1 3 -12 771.38 668.61 41.39 o 3 3 -12 190.67 202.80 28.16 o 5 3 -12 28.15 25.32 6.81 o -4 4 -12 1.21 1.68 21.61 o -2 4 -12 212.96 174.65 34.44 o 0 4 -12 584.81 558.65 33.15 o 2 4 -12 303.50 261.86 24.57 o 4 4 -12 130.67 142.11 14.57 o -3 5 -12 132.27 115.51 30.40 o -1 5 -12 345.08 366.30 22.80 o 1 5 -12 69.17 46.49 16.41 o 3 5 -12 15.82 14.86 5.67 o -2 6 -12 125.81 107.14 26.13 o 0 6 -12 264.14 245.96 18.31 o 2 6 -12 17.95 11.52 3.45 o 4 6 -12 256.13 277.00 38.66 o -3 7 -12 374.71 335.56 54.10 o -1 7 -12 2723.43 2914.70 169.92 o 1 7 -12 1020.28 987.18 100.70 o 3 7 -12 1524.14 1365.95 96.93 o -2 8 -12 257.64 228.30 40.78 o 0 8 -12 357.92 354.79 32.22 o 2 8 -12 17.15 7.26 5.16 o 4 8 -12 21.70 11.47 5.45 o -3 9 -12 40.45 26.67 21.86 o -1 9 -12 226.58 228.33 25.76 o 1 9 -12 455.00 405.03 33.33 o 3 9 -12 237.53 257.53 18.26 o -2 10 -12 19.05 12.52 18.11 o 0 10 -12 36.12 28.11 4.23 o 2 10 -12 6.38 2.45 4.36 o 4 10 -12 39.85 46.64 12.80 o -3 11 -12 98.85 104.66 45.06 o -1 11 -12 270.53 269.40 18.06 o 1 11 -12 1215.12 1217.16 127.10 o 3 11 -12 266.97 259.88 19.56 o -2 12 -12 208.53 137.70 47.51 o 0 12 -12 64.21 50.62 8.66 o 2 12 -12 49.21 56.55 6.24 o -1 13 -12 87.76 100.74 22.08 o 1 13 -12 237.69 218.16 26.01 o 3 13 -12 23.81 26.75 15.93 o -2 14 -12 117.55 72.62 29.63 o 0 14 -12 289.03 293.42 59.15 o 2 14 -12 135.35 119.59 44.92 o -1 15 -12 172.72 133.65 11.06 o 1 15 -12 459.93 467.53 62.04 o 3 15 -12 184.52 201.95 45.60 o 0 16 -12 57.60 54.29 16.13 o 2 16 -12 216.00 241.86 18.65 o -1 17 -12 7.46 13.44 5.54 o 1 17 -12 309.89 295.96 41.20 o -3 1 -11 229.90 229.17 39.75 o -1 1 -11 376.75 371.98 55.24 o 1 1 -11 776.59 663.10 34.15 o 3 1 -11 2596.86 2588.83 127.80 o 5 1 -11 33.88 35.39 6.53 o -4 2 -11 115.49 130.82 32.05 o -2 2 -11 1583.11 1639.90 190.80 o 0 2 -11 1094.36 1092.62 61.40 o 2 2 -11 1294.40 1235.37 60.35 o 4 2 -11 266.52 275.49 19.62 o -3 3 -11 53.03 43.13 19.75 o -1 3 -11 212.70 221.03 17.00 o 1 3 -11 213.30 213.49 13.54 o 3 3 -11 63.07 63.62 14.14 o 5 3 -11 11.14 6.26 5.45 o -4 4 -11 40.03 50.38 24.43 o -2 4 -11 94.88 78.84 21.38 o 0 4 -11 501.99 473.49 29.02 o 2 4 -11 56.28 67.96 7.61 o 4 4 -11 660.88 669.20 76.37 o -3 5 -11 14.11 22.28 17.03 o -1 5 -11 389.98 380.11 22.95 o 1 5 -11 901.00 874.16 59.66 o 3 5 -11 453.93 421.39 50.39 o 5 5 -11 65.56 71.33 8.71 o -4 6 -11 73.46 106.49 30.22 o -2 6 -11 118.27 125.95 15.44 o 0 6 -11 575.02 598.52 46.80 o 2 6 -11 863.72 880.26 66.43 o 4 6 -11 588.42 577.53 49.14 o -3 7 -11 35.39 25.25 17.93 o -1 7 -11 128.10 125.89 8.73 o 1 7 -11 162.82 158.72 15.27 o 3 7 -11 278.57 233.62 20.01 o -2 8 -11 279.75 276.68 35.37 o 0 8 -11 64.77 64.53 6.20 o 2 8 -11 332.91 293.26 34.15 o 4 8 -11 148.89 115.96 10.74 o -3 9 -11 56.05 45.00 22.24 o -1 9 -11 912.17 953.59 60.04 o 1 9 -11 294.93 289.88 35.51 o 3 9 -11 266.84 239.77 48.74 o -2 10 -11 362.47 333.37 35.84 o 0 10 -11 474.59 500.35 56.49 o 2 10 -11 1409.59 1344.10 97.59 o 4 10 -11 98.57 81.43 17.56 o -3 11 -11 27.83 11.07 20.03 o -1 11 -11 380.72 351.35 23.39 o 1 11 -11 61.68 55.80 5.71 o 3 11 -11 46.05 56.31 15.11 o -2 12 -11 222.54 175.74 44.79 o 0 12 -11 584.41 563.68 59.25 o 2 12 -11 230.42 215.78 15.11 o 4 12 -11 278.38 314.22 29.68 o -3 13 -11 161.08 94.16 31.63 o -1 13 -11 314.29 296.21 23.04 o 1 13 -11 861.43 867.62 102.57 o 3 13 -11 33.36 26.57 20.69 o -2 14 -11 14.72 13.97 17.96 o 0 14 -11 485.75 459.17 67.54 o 2 14 -11 22.67 25.68 9.16 o -1 15 -11 71.65 76.95 11.53 o 1 15 -11 182.50 176.92 43.33 o 3 15 -11 0.16 -3.65 4.76 o -2 16 -11 36.47 20.28 22.87 o 0 16 -11 175.66 138.99 35.58 o 2 16 -11 234.53 265.62 98.56 o -1 17 -11 4.26 -1.46 3.72 o 1 17 -11 192.55 152.80 37.84 o 0 18 -11 175.65 182.03 29.87 o -4 0 -10 261.86 234.96 60.17 o -2 0 -10 42.77 20.15 20.15 o 0 0 -10 481.39 468.71 29.81 o 2 0 -10 1121.49 1131.01 70.37 o 4 0 -10 674.68 659.70 46.83 o -3 1 -10 193.83 176.60 32.63 o -1 1 -10 253.72 245.04 15.33 o 1 1 -10 483.29 475.41 25.27 o 3 1 -10 22.28 28.98 4.44 o 5 1 -10 157.85 141.03 12.80 o -4 2 -10 5.10 -2.06 17.39 o -2 2 -10 28.72 11.20 12.12 o 0 2 -10 1186.92 1256.77 70.44 o 2 2 -10 205.82 194.79 9.98 o 4 2 -10 431.12 460.48 45.20 o -3 3 -10 717.23 652.98 83.98 o -1 3 -10 2447.87 2354.20 132.32 o 1 3 -10 1269.48 1293.98 74.21 o 3 3 -10 4.24 6.83 9.36 o 5 3 -10 49.64 48.19 7.35 o -4 4 -10 288.22 234.15 43.56 o -2 4 -10 474.19 462.86 26.87 o 0 4 -10 3496.49 3546.15 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