#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019592.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_2019592 _cell_angle_alpha 90.000 _cell_angle_beta 97.774 _cell_angle_gamma 90.000 _cell_length_a 4.4743 _cell_length_b 29.7568 _cell_length_c 6.1706 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8392 _cod_data_source_file sk3544IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.21 _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+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 2 -25 0 32.58 39.81 24.60 o 2 -24 0 196.05 184.31 36.34 o 2 -23 0 187.10 190.03 35.62 o 2 -22 0 167.72 166.55 32.46 o 2 -21 0 51.75 39.60 19.60 o 2 -20 0 27.92 18.68 17.25 o 2 -19 0 145.58 123.69 26.95 o 3 -19 0 25.31 23.17 15.21 o 1 -18 0 454.12 452.73 34.29 o 2 -18 0 162.36 177.69 18.21 o 3 -18 0 710.55 797.16 54.60 o 1 -17 0 398.80 367.20 30.01 o 2 -17 0 174.98 171.65 17.35 o 3 -17 0 917.26 957.50 61.94 o 1 -16 0 47.85 47.05 12.04 o 2 -16 0 209.29 220.32 21.69 o 3 -16 0 250.26 211.56 27.25 o 1 -15 0 5.72 8.57 8.68 o 2 -15 0 159.94 173.99 15.93 o 3 -15 0 178.08 176.35 25.82 o 0 -14 0 6727.42 7328.78 349.34 o 1 -14 0 109.04 96.97 28.17 o 2 -14 0 332.14 310.55 24.14 o 3 -14 0 34.81 26.33 14.70 o 1 -13 0 132.15 112.34 19.80 o 2 -13 0 406.08 418.42 17.65 o 3 -13 0 137.35 135.84 23.07 o 0 -12 0 4.30 11.96 5.37 o 1 -12 0 306.69 285.60 18.94 o 2 -12 0 1006.44 1013.10 39.58 o 3 -12 0 8.36 12.05 6.45 o 4 -12 0 45.87 53.06 19.19 o 1 -11 0 300.54 292.63 15.22 o 2 -11 0 35.52 34.43 6.51 o 3 -11 0 591.06 588.69 26.81 o 4 -11 0 73.75 80.83 22.56 o 0 -10 0 519.54 515.34 22.76 o 1 -10 0 1780.40 1721.45 39.24 o 2 -10 0 60.27 52.84 7.22 o 3 -10 0 43.71 41.92 7.25 o 4 -10 0 60.80 58.78 20.01 o 1 -9 0 1328.52 1335.82 31.27 o 2 -9 0 35.71 31.36 6.33 o 3 -9 0 99.72 87.96 9.02 o 4 -9 0 58.59 81.44 22.56 o 0 -8 0 500.76 435.10 18.60 o 1 -8 0 2073.58 2009.49 44.07 o 2 -8 0 1071.22 1033.83 30.97 o 3 -8 0 54.39 58.99 7.53 o 4 -8 0 91.57 69.60 21.94 o 1 -7 0 2151.01 2087.10 50.23 o 2 -7 0 348.72 377.72 14.22 o 3 -7 0 100.71 101.76 12.40 o 4 -7 0 62.98 83.99 22.66 o 0 -6 0 3333.99 3341.99 108.18 o 1 -6 0 4712.26 4397.19 126.09 o 2 -6 0 86.79 83.43 8.00 o 3 -6 0 247.87 248.68 9.54 o 4 -6 0 22.30 23.68 16.33 o 1 -5 0 930.22 931.01 45.12 o 2 -5 0 204.44 197.91 9.13 o 3 -5 0 72.21 80.83 6.47 o 4 -5 0 49.85 74.09 23.07 o 5 -5 0 24.82 32.76 21.33 o 0 -4 0 944.74 849.60 28.17 o 1 -4 0 509.99 534.78 14.74 o 2 -4 0 25.98 31.08 4.43 o 3 -4 0 713.56 750.76 28.13 o 4 -4 0 126.60 135.33 27.56 o 5 -4 0 28.82 35.21 21.74 o 1 -3 0 2578.75 2600.24 61.26 o 2 -3 0 320.94 323.91 12.98 o 3 -3 0 6.53 13.42 5.03 o 4 -3 0 95.40 128.90 27.56 o 5 -3 0 61.69 60.21 24.39 o 1 -2 0 1702.81 1643.28 41.60 o 2 -2 0 217.79 207.88 9.77 o 3 -2 0 579.42 559.43 20.78 o 4 -2 0 1.62 19.29 15.82 o 5 -2 0 14.51 29.91 22.15 o 1 -1 0 1399.63 902.46 250.51 o 2 -1 0 1981.26 2008.15 58.64 o 3 -1 0 33.04 29.53 6.44 o 4 -1 0 58.81 59.49 22.45 o 5 -1 0 67.15 75.42 26.84 o 1 0 0 1177.90 1079.86 31.84 o 2 0 0 580.53 575.75 21.40 o 3 0 0 75.44 87.65 14.65 o 4 0 0 48.97 34.91 18.68 o 5 0 0 4.28 18.17 21.54 o 1 1 0 1421.87 1230.11 42.91 o 2 1 0 1974.14 1885.84 56.71 o 3 1 0 34.56 45.47 7.52 o 4 1 0 57.85 34.40 18.98 o 5 1 0 67.55 70.01 26.64 o 1 2 0 1692.20 1611.40 46.55 o 2 2 0 216.22 209.34 13.83 o 3 2 0 578.27 580.77 28.78 o 4 2 0 1.95 4.29 16.53 o 5 2 0 14.21 13.47 19.70 o 1 3 0 2560.26 2589.10 71.96 o 2 3 0 327.84 310.65 14.41 o 3 3 0 7.29 2.11 10.68 o 4 3 0 98.78 88.89 26.33 o 5 3 0 61.61 74.70 29.19 o 0 4 0 943.58 779.42 27.92 o 1 4 0 527.21 502.18 14.99 o 2 4 0 30.64 25.36 5.08 o 3 4 0 713.15 731.43 33.10 o 4 4 0 124.75 111.45 28.17 o 5 4 0 28.38 25.41 22.97 o 1 5 0 934.75 895.59 24.06 o 2 5 0 191.10 193.95 11.55 o 3 5 0 73.22 65.25 10.33 o 4 5 0 48.87 50.82 10.42 o 5 5 0 25.62 24.80 20.72 o 0 6 0 3334.01 3262.60 108.02 o 1 6 0 4711.85 4450.02 103.55 o 2 6 0 88.64 72.02 7.01 o 3 6 0 247.69 231.91 17.14 o 4 6 0 24.28 27.55 9.02 o 5 6 0 34.77 38.89 23.78 o 1 7 0 2137.49 2014.36 56.60 o 2 7 0 356.97 325.75 19.77 o 3 7 0 99.71 106.51 12.84 o 4 7 0 60.45 47.25 22.40 o 5 7 0 13.83 2.04 19.80 o 0 8 0 500.88 423.94 18.34 o 1 8 0 2073.51 1900.06 54.30 o 2 8 0 1063.82 974.25 35.77 o 3 8 0 54.37 60.03 10.47 o 4 8 0 90.65 89.14 13.22 o 5 8 0 32.30 23.78 23.68 o 1 9 0 1351.85 1296.00 38.80 o 2 9 0 35.63 27.85 5.63 o 3 9 0 101.41 91.05 26.72 o 4 9 0 61.12 57.18 12.21 o 5 9 0 25.85 20.52 23.99 o 0 10 0 519.57 494.98 21.83 o 1 10 0 1765.89 1614.05 48.03 o 2 10 0 65.18 62.30 7.33 o 3 10 0 43.39 26.48 7.55 o 4 10 0 58.27 80.45 13.58 o 5 10 0 18.81 11.74 20.72 o 1 11 0 295.81 276.58 12.22 o 2 11 0 36.08 38.88 6.32 o 3 11 0 591.16 569.82 35.31 o 4 11 0 76.56 78.41 14.03 o 5 11 0 6.11 7.45 22.97 o 0 12 0 4.93 1.10 5.00 o 1 12 0 316.72 275.28 12.67 o 2 12 0 1003.69 959.78 44.03 o 3 12 0 9.50 11.76 6.86 o 4 12 0 45.63 61.82 12.83 o 1 13 0 124.80 119.40 10.32 o 2 13 0 405.48 388.75 17.36 o 3 13 0 135.94 115.46 13.49 o 4 13 0 231.44 231.54 20.96 o 0 14 0 6727.69 6970.96 232.70 o 1 14 0 112.74 99.90 8.30 o 2 14 0 330.57 309.46 15.35 o 3 14 0 33.26 38.21 8.85 o 4 14 0 668.36 745.96 39.57 o 1 15 0 4.07 11.55 4.61 o 2 15 0 163.13 147.20 11.55 o 3 15 0 174.97 166.78 15.26 o 4 15 0 288.77 332.42 26.50 o 0 16 0 1035.60 1000.71 40.30 o 1 16 0 41.36 37.71 5.58 o 2 16 0 212.00 195.56 12.99 o 3 16 0 252.51 257.51 17.41 o 4 16 0 29.93 37.01 12.33 o 1 17 0 404.96 389.06 15.18 o 2 17 0 169.29 148.52 12.52 o 3 17 0 922.19 872.76 35.00 o 4 17 0 44.21 44.79 13.33 o 0 18 0 215.50 239.55 15.87 o 1 18 0 453.42 424.76 16.54 o 2 18 0 165.75 167.46 12.85 o 3 18 0 709.39 744.72 31.84 o 4 18 0 81.38 74.06 16.94 o 1 19 0 128.38 137.97 10.20 o 2 19 0 143.73 144.49 12.47 o 3 19 0 25.58 24.22 9.10 o 4 19 0 18.07 26.57 13.73 o 0 20 0 1318.08 1285.00 51.59 o 1 20 0 41.24 39.87 6.40 o 2 20 0 29.30 21.49 6.78 o 3 20 0 219.98 250.93 19.61 o 4 20 0 28.71 28.50 12.76 o 1 21 0 231.58 212.45 11.96 o 2 21 0 50.61 53.93 8.94 o 3 21 0 10.31 21.26 9.43 o 4 21 0 54.69 62.75 16.32 o 0 22 0 90.24 79.56 11.62 o 1 22 0 75.92 73.98 8.31 o 2 22 0 164.12 157.13 14.06 o 3 22 0 177.76 224.71 21.26 o 4 22 0 11.50 6.66 12.25 o 1 23 0 17.84 20.47 5.95 o 2 23 0 192.35 215.19 15.41 o 3 23 0 16.87 18.65 9.35 o 4 23 0 11.92 14.58 13.02 o 0 24 0 362.26 342.45 22.43 o 1 24 0 21.51 12.52 5.90 o 2 24 0 193.98 191.64 19.22 o 3 24 0 209.88 249.02 27.01 o 1 25 0 65.06 73.88 8.83 o 2 25 0 32.34 36.15 8.97 o 3 25 0 207.16 244.19 40.09 o 0 26 0 139.69 162.58 17.92 o 1 26 0 110.57 98.71 10.49 o 2 26 0 115.58 116.50 14.71 o 3 26 0 93.96 109.24 15.65 o 1 27 0 18.00 21.64 6.61 o 2 27 0 164.58 158.16 15.60 o 3 27 0 35.31 46.59 12.68 o 0 28 0 822.40 759.12 60.21 o 1 28 0 33.48 33.54 7.81 o 2 28 0 115.82 135.34 17.92 o 3 28 0 40.48 34.52 11.71 o 1 29 0 179.84 170.73 14.26 o 2 29 0 56.60 54.45 11.35 o 3 29 0 63.01 73.20 17.37 o 0 30 0 1.89 -2.66 8.29 o 1 30 0 212.46 237.55 16.17 o 2 30 0 43.10 52.45 11.47 o 1 31 0 78.16 85.72 11.17 o 2 31 0 21.55 29.74 10.57 o 0 32 0 147.59 140.14 19.05 o 1 32 0 96.42 133.21 13.27 o 2 32 0 99.02 128.57 17.60 o 1 33 0 87.63 95.02 13.91 o 0 34 0 5.24 2.11 10.30 o 1 34 0 206.29 237.48 20.53 o -1 -34 1 36.06 28.37 48.38 o -1 -33 1 44.89 54.70 50.93 o -1 -32 1 25.06 43.48 44.19 o -2 -29 1 87.66 66.84 40.32 o -2 -28 1 7.80 13.06 29.60 o -2 -27 1 278.43 290.55 57.56 o -2 -26 1 763.33 883.91 88.69 o -2 -25 1 530.71 651.12 73.07 o -2 -24 1 75.39 77.25 35.32 o -3 -23 1 138.35 170.23 35.62 o -2 -23 1 71.20 38.17 29.40 o -3 -22 1 159.73 189.01 37.15 o -2 -22 1 99.28 87.26 33.38 o -3 -21 1 131.34 138.29 31.95 o -2 -21 1 5.25 -9.80 17.25 o 1 -21 1 672.67 681.33 44.91 o -3 -20 1 385.24 389.24 45.83 o -2 -20 1 282.71 313.72 50.63 o 1 -20 1 937.31 961.48 56.84 o 2 -20 1 66.12 72.15 14.19 o -3 -19 1 23.27 14.70 18.47 o -2 -19 1 80.68 92.36 29.50 o 1 -19 1 986.71 998.42 57.45 o 2 -19 1 43.79 56.33 11.74 o -3 -18 1 37.05 28.27 19.49 o -2 -18 1 206.20 238.71 43.38 o 1 -18 1 52.37 49.40 11.02 o 2 -18 1 77.84 80.83 12.55 o -4 -17 1 22.76 18.88 20.31 o -3 -17 1 457.49 546.72 50.93 o -2 -17 1 1074.26 1134.67 86.13 o -1 -17 1 67.35 27.76 28.68 o 0 -17 1 279.87 288.61 26.44 o 1 -17 1 105.39 115.84 14.60 o 2 -17 1 110.78 96.75 13.37 o -4 -16 1 59.37 51.43 22.66 o -3 -16 1 8.16 2.55 16.13 o -2 -16 1 1240.19 1258.67 89.40 o -1 -16 1 480.03 413.94 68.78 o 0 -16 1 688.28 742.67 48.58 o 1 -16 1 488.47 520.49 32.36 o 2 -16 1 47.03 46.54 9.70 o -4 -15 1 13.12 14.09 19.19 o -3 -15 1 33.24 26.33 17.76 o -2 -15 1 580.19 595.29 54.49 o -1 -15 1 44.36 37.66 30.01 o 0 -15 1 339.83 334.24 27.86 o 1 -15 1 1078.37 1130.69 60.52 o 2 -15 1 42.15 25.22 5.10 o -4 -14 1 38.73 69.70 23.27 o -2 -14 1 209.03 190.54 32.97 o -1 -14 1 222.16 116.35 37.56 o 0 -14 1 2974.66 3057.41 153.49 o 1 -14 1 513.36 487.18 68.74 o 2 -14 1 161.56 161.55 8.51 o 3 -14 1 49.54 59.60 13.37 o -4 -13 1 14.58 20.01 19.70 o -3 -13 1 23.20 17.25 17.25 o -2 -13 1 164.69 199.21 32.87 o -1 -13 1 396.84 305.46 54.19 o 0 -13 1 419.80 457.22 31.44 o 1 -13 1 811.08 837.02 47.71 o 2 -13 1 1007.00 1073.92 32.72 o 3 -13 1 75.33 85.22 15.21 o -4 -12 1 71.52 81.34 25.01 o -2 -12 1 936.87 1000.66 68.58 o -1 -12 1 28.68 35.09 11.55 o 0 -12 1 554.37 525.90 34.50 o 1 -12 1 1695.75 1803.97 51.75 o 2 -12 1 206.54 236.83 10.23 o -4 -11 1 1.28 5.31 18.27 o -3 -11 1 156.10 141.66 27.56 o -2 -11 1 1117.29 1190.59 75.11 o -1 -11 1 23.04 26.25 10.45 o 0 -11 1 154.14 164.00 8.33 o 1 -11 1 675.00 700.12 22.12 o 2 -11 1 1026.16 1080.54 32.28 o 3 -11 1 95.07 115.02 17.25 o -4 -10 1 3.51 11.74 18.27 o -3 -10 1 397.96 417.72 42.05 o -2 -10 1 233.68 249.33 30.52 o -1 -10 1 270.96 264.85 12.54 o 0 -10 1 1572.71 1796.36 72.52 o 1 -10 1 122.75 121.34 9.43 o 2 -10 1 246.94 238.75 12.33 o 3 -10 1 91.24 88.69 16.74 o -5 -9 1 147.93 131.55 33.07 o -4 -9 1 2.66 6.69 7.15 o -3 -9 1 152.30 154.41 28.78 o -2 -9 1 392.28 405.86 21.30 o -1 -9 1 295.17 282.33 11.02 o 0 -9 1 250.78 256.72 9.84 o 1 -9 1 31.46 47.45 10.61 o 2 -9 1 216.30 206.68 9.36 o 3 -9 1 93.09 111.34 17.96 o -5 -8 1 134.54 154.81 35.01 o -4 -8 1 30.19 28.16 9.08 o -2 -8 1 84.12 95.83 18.47 o -1 -8 1 529.47 518.12 15.76 o 0 -8 1 900.38 1002.45 26.05 o 1 -8 1 219.35 233.06 16.95 o 2 -8 1 8.79 6.67 2.97 o 3 -8 1 475.77 467.01 22.88 o 4 -8 1 38.86 48.99 17.15 o -5 -7 1 138.42 153.90 35.72 o -4 -7 1 3.17 10.93 8.34 o -2 -7 1 168.72 169.22 15.10 o -1 -7 1 4178.18 4147.65 118.05 o 0 -7 1 443.59 457.74 13.72 o 1 -7 1 812.41 791.31 24.59 o 2 -7 1 121.32 117.00 6.30 o 3 -7 1 133.14 159.72 12.42 o 4 -7 1 28.85 24.39 15.00 o -5 -6 1 24.61 24.29 22.76 o -4 -6 1 15.96 26.61 8.92 o -3 -6 1 159.65 186.38 21.79 o -2 -6 1 757.12 744.37 47.10 o -1 -6 1 2270.14 2308.23 55.46 o 0 -6 1 4538.54 5166.36 116.07 o 1 -6 1 3457.03 3254.45 88.92 o 2 -6 1 230.33 204.18 16.69 o 3 -6 1 182.09 176.06 12.90 o 4 -6 1 4.06 14.60 15.21 o -5 -5 1 36.06 40.42 24.80 o -4 -5 1 24.03 29.88 9.51 o -3 -5 1 18.85 23.97 11.64 o -2 -5 1 393.65 427.54 18.67 o -1 -5 1 112.86 116.79 7.51 o 0 -5 1 1166.35 1170.81 32.57 o 1 -5 1 5490.04 5359.05 141.36 o 2 -5 1 42.82 52.97 6.69 o 3 -5 1 93.56 110.90 15.67 o 4 -5 1 98.28 118.18 23.78 o -5 -4 1 16.14 15.00 21.84 o -4 -4 1 212.81 225.76 18.72 o -3 -4 1 457.85 479.55 22.29 o -2 -4 1 98.52 101.93 9.89 o -1 -4 1 1334.32 1447.73 40.95 o 0 -4 1 1324.04 1308.78 42.50 o 1 -4 1 719.07 730.86 33.76 o 2 -4 1 289.09 288.06 14.25 o 3 -4 1 210.95 211.36 13.29 o 4 -4 1 71.95 64.90 20.11 o -5 -3 1 10.32 16.23 23.17 o -4 -3 1 61.65 82.02 17.05 o -3 -3 1 511.70 545.59 24.47 o -2 -3 1 1124.75 1118.09 89.86 o -1 -3 1 100.92 99.52 7.15 o 0 -3 1 1323.06 1366.46 38.39 o 1 -3 1 4755.78 4844.83 127.51 o 2 -3 1 577.41 635.01 24.39 o 3 -3 1 158.75 187.78 23.88 o 4 -3 1 317.35 351.08 36.54 o -5 -2 1 22.55 11.64 22.97 o -4 -2 1 409.95 438.75 26.43 o -3 -2 1 253.83 268.22 27.35 o -1 -2 1 22.36 14.10 5.49 o 0 -2 1 433.53 404.23 14.70 o 1 -2 1 9255.92 9448.55 284.70 o 2 -2 1 2109.82 2003.71 58.32 o 3 -2 1 372.06 404.25 35.01 o 4 -2 1 160.75 177.98 29.29 o -5 -1 1 4.32 1.12 20.92 o -4 -1 1 75.21 107.81 14.65 o -3 -1 1 16.20 4.83 7.09 o -2 -1 1 1023.85 1093.11 47.35 o -1 -1 1 135.05 134.04 31.38 o 0 -1 1 20.88 21.23 3.68 o 1 -1 1 4569.45 5098.31 137.73 o 2 -1 1 893.78 948.64 29.57 o 3 -1 1 140.21 127.06 21.94 o 4 -1 1 152.45 168.80 29.29 o -5 0 1 3.15 7.96 22.86 o -4 0 1 274.78 302.56 21.65 o -3 0 1 53.05 59.14 10.28 o -2 0 1 754.76 795.90 83.79 o 0 0 1 38.86 27.85 7.92 o 1 0 1 8503.63 9644.24 316.35 o 2 0 1 190.29 208.39 15.59 o 3 0 1 29.38 30.62 14.09 o 4 0 1 0.06 18.58 15.51 o 5 0 1 23.36 37.36 21.54 o -5 1 1 3.94 -5.51 20.11 o -4 1 1 76.60 112.57 14.95 o -3 1 1 14.49 18.97 7.78 o -2 1 1 1008.53 1090.99 60.42 o -1 1 1 130.00 119.90 8.48 o 0 1 1 20.04 15.62 5.56 o 1 1 1 4645.85 5145.59 116.68 o 2 1 1 895.42 935.50 29.26 o 3 1 1 136.91 133.90 23.27 o 4 1 1 147.65 139.41 27.35 o 5 1 1 19.54 12.86 19.90 o -5 2 1 23.89 2.86 21.43 o -4 2 1 410.58 413.33 26.15 o -3 2 1 255.98 279.56 19.89 o -2 2 1 1789.23 1851.41 70.47 o -1 2 1 23.21 8.87 3.61 o 0 2 1 424.64 391.63 11.95 o 1 2 1 9146.45 9178.02 211.08 o 2 2 1 2100.94 2032.88 58.22 o 3 2 1 375.63 368.14 16.36 o 4 2 1 165.01 178.70 30.82 o 5 2 1 7.22 7.25 18.07 o -5 3 1 9.60 2.25 21.43 o -4 3 1 59.50 65.35 12.91 o -3 3 1 512.68 536.05 28.84 o -2 3 1 1100.73 1187.43 47.43 o -1 3 1 104.09 93.16 11.62 o 0 3 1 1336.03 1340.47 37.14 o 1 3 1 4852.86 4642.41 107.86 o 2 3 1 574.30 589.26 20.84 o 3 3 1 157.60 165.01 10.31 o 4 3 1 313.49 332.40 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