#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:06:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181905 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/05/2240528.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_2240528 _cell_angle_alpha 90.000 _cell_angle_beta 90.325 _cell_angle_gamma 90.000 _cell_length_a 17.4296 _cell_length_b 15.3728 _cell_length_c 8.6359 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8079 _cod_data_source_file hb7383IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy709cgn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.36 _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 -6 0 -10 428.50 545.53 22.92 o -4 0 -10 428.10 492.33 23.47 o -2 0 -10 305.60 345.83 19.86 o 0 0 -10 2192.36 2545.05 73.15 o 2 0 -10 206.38 207.95 14.71 o 4 0 -10 400.35 473.00 22.05 o 6 0 -10 236.76 247.58 13.77 o -7 1 -10 162.82 183.46 11.53 o -5 1 -10 75.27 69.83 5.52 o -3 1 -10 128.17 118.81 7.84 o -1 1 -10 270.93 289.96 12.83 o 1 1 -10 124.46 143.81 8.87 o 3 1 -10 86.04 95.45 6.82 o 5 1 -10 124.21 157.28 7.99 o 7 1 -10 292.95 344.25 15.62 o -6 2 -10 57.13 74.14 7.70 o -4 2 -10 9.38 11.28 1.98 o -2 2 -10 140.41 150.74 7.83 o 0 2 -10 17.58 25.52 3.96 o 2 2 -10 40.34 62.19 5.56 o 4 2 -10 145.92 172.83 8.57 o 6 2 -10 50.86 72.13 7.09 o -5 3 -10 69.29 81.43 7.88 o -3 3 -10 33.77 35.11 3.24 o -1 3 -10 81.13 84.37 4.28 o 1 3 -10 156.29 184.46 7.39 o 3 3 -10 60.79 63.49 4.05 o 5 3 -10 3.54 2.22 2.04 o -4 4 -10 1.36 0.97 1.44 o -2 4 -10 66.80 68.09 3.66 o 0 4 -10 24.64 29.99 2.91 o 2 4 -10 72.24 82.82 4.57 o 4 4 -10 12.65 15.81 2.50 o 6 4 -10 8.43 11.39 2.82 o -3 5 -10 25.06 19.17 4.95 o -1 5 -10 22.10 21.64 2.35 o 1 5 -10 3.25 1.85 1.38 o 3 5 -10 55.31 55.92 8.85 o -2 6 -10 24.61 21.98 2.71 o 0 6 -10 61.19 78.88 5.18 o 2 6 -10 36.99 39.22 5.04 o -9 1 -9 6.42 9.94 1.99 o -7 1 -9 28.91 26.82 3.44 o -5 1 -9 126.20 128.72 7.55 o -3 1 -9 2.47 4.39 2.55 o -1 1 -9 287.49 302.57 15.12 o 1 1 -9 420.10 449.50 47.42 o 3 1 -9 907.12 954.08 33.57 o 5 1 -9 48.90 48.78 3.76 o 7 1 -9 141.91 154.35 8.52 o 9 1 -9 13.82 12.99 1.69 o 11 1 -9 18.65 20.30 2.64 o -10 2 -9 129.06 133.15 23.61 o -8 2 -9 8.58 8.92 2.80 o -6 2 -9 106.10 108.95 6.67 o -4 2 -9 96.22 103.48 5.77 o -2 2 -9 15.03 17.76 3.29 o 0 2 -9 13.98 11.10 2.50 o 2 2 -9 126.63 125.08 7.53 o 4 2 -9 21.66 24.61 3.34 o 6 2 -9 56.67 52.01 3.76 o 8 2 -9 94.86 104.08 5.55 o 10 2 -9 43.95 48.39 4.56 o -9 3 -9 45.62 48.31 4.66 o -7 3 -9 32.19 29.05 4.46 o -5 3 -9 43.11 44.53 3.81 o -3 3 -9 227.32 249.05 10.63 o -1 3 -9 15.35 17.86 3.04 o 1 3 -9 408.79 464.52 14.74 o 3 3 -9 156.93 160.94 8.16 o 5 3 -9 34.75 38.14 3.89 o 7 3 -9 217.34 268.20 11.99 o 9 3 -9 149.32 167.04 8.29 o 11 3 -9 182.67 194.28 19.05 o -10 4 -9 52.32 39.30 3.78 o -8 4 -9 326.09 373.94 36.49 o -6 4 -9 340.61 303.99 17.94 o -4 4 -9 34.34 32.60 3.20 o -2 4 -9 56.04 56.66 4.90 o 0 4 -9 66.21 73.97 5.55 o 2 4 -9 504.80 637.49 21.17 o 4 4 -9 44.59 48.50 5.35 o 6 4 -9 121.77 145.40 15.04 o 8 4 -9 41.93 49.83 4.73 o 10 4 -9 258.95 269.92 9.71 o -9 5 -9 64.94 65.28 5.05 o -7 5 -9 30.41 25.37 8.00 o -5 5 -9 22.17 31.94 3.73 o -3 5 -9 138.06 112.48 8.50 o -1 5 -9 215.23 211.62 9.24 o 1 5 -9 532.28 606.67 16.44 o 3 5 -9 132.56 146.49 7.24 o 5 5 -9 0.46 -1.80 1.88 o 7 5 -9 76.64 82.58 6.09 o 9 5 -9 257.80 285.16 10.36 o -8 6 -9 73.44 76.07 5.46 o -6 6 -9 12.11 14.66 3.04 o -4 6 -9 21.14 20.58 2.92 o -2 6 -9 137.53 157.92 9.68 o 0 6 -9 86.72 95.09 11.02 o 2 6 -9 80.61 80.72 5.25 o 4 6 -9 39.54 39.53 3.56 o 6 6 -9 222.88 252.83 10.63 o 8 6 -9 194.28 215.36 8.81 o -7 7 -9 203.94 238.06 12.72 o -5 7 -9 141.50 151.94 10.31 o -3 7 -9 199.77 228.98 15.16 o -1 7 -9 52.33 57.48 8.12 o 1 7 -9 14.12 12.07 3.92 o 3 7 -9 228.81 231.89 8.83 o 5 7 -9 4.15 5.10 1.74 o 7 7 -9 118.01 104.11 4.58 o -6 8 -9 100.99 91.19 7.17 o -4 8 -9 228.82 251.73 23.87 o -2 8 -9 67.00 60.66 5.10 o 0 8 -9 111.64 119.23 10.85 o 2 8 -9 237.69 262.19 11.18 o 4 8 -9 10.78 13.48 2.58 o 6 8 -9 48.17 53.81 5.52 o -3 9 -9 192.93 223.04 27.37 o -1 9 -9 5.96 5.28 1.77 o 1 9 -9 158.61 162.69 11.63 o 3 9 -9 55.63 59.71 6.69 o 5 9 -9 83.30 100.08 5.44 o 0 10 -9 85.69 95.55 7.64 o -12 0 -8 476.51 450.28 55.68 o -10 0 -8 355.49 370.28 29.32 o -8 0 -8 219.85 215.45 23.99 o -6 0 -8 16.66 13.82 3.67 o -4 0 -8 42.48 34.89 7.96 o -2 0 -8 383.05 394.93 25.97 o 0 0 -8 461.29 410.53 17.91 o 2 0 -8 80.85 85.84 7.86 o 4 0 -8 1351.77 1317.37 48.61 o 6 0 -8 848.71 776.11 33.95 o 8 0 -8 738.75 707.44 31.22 o 10 0 -8 634.17 646.37 27.65 o 12 0 -8 401.50 441.03 19.69 o -13 1 -8 91.40 115.30 13.09 o -11 1 -8 145.17 128.54 8.15 o -9 1 -8 67.21 81.48 5.89 o -7 1 -8 90.63 116.13 7.52 o -5 1 -8 62.05 80.44 5.49 o -3 1 -8 750.37 767.53 21.08 o -1 1 -8 798.44 829.43 37.26 o 1 1 -8 335.12 304.11 12.32 o 3 1 -8 222.15 226.04 10.26 o 5 1 -8 7.06 12.73 2.83 o 7 1 -8 46.03 48.18 5.27 o 9 1 -8 233.59 240.47 11.48 o 11 1 -8 133.51 148.76 8.11 o 13 1 -8 13.64 15.07 3.16 o -12 2 -8 176.45 160.16 7.75 o -10 2 -8 48.26 58.10 6.24 o -8 2 -8 58.92 46.68 5.87 o -6 2 -8 105.37 90.15 5.79 o -4 2 -8 495.89 484.28 16.30 o -2 2 -8 233.44 236.63 13.50 o 0 2 -8 156.19 149.19 8.75 o 2 2 -8 25.38 22.06 2.93 o 4 2 -8 41.06 38.09 4.22 o 6 2 -8 132.18 141.60 7.68 o 8 2 -8 273.61 299.71 13.10 o 10 2 -8 242.25 267.11 16.74 o 12 2 -8 35.84 38.50 5.74 o -13 3 -8 282.24 290.34 27.98 o -11 3 -8 301.60 332.68 23.83 o -9 3 -8 138.95 139.94 9.48 o -7 3 -8 43.40 38.78 5.11 o -5 3 -8 203.58 228.67 11.68 o -3 3 -8 837.92 825.22 33.44 o -1 3 -8 251.09 245.74 11.01 o 1 3 -8 123.24 110.52 7.29 o 3 3 -8 82.51 72.73 5.73 o 5 3 -8 134.42 156.07 9.40 o 7 3 -8 71.75 79.29 10.05 o 9 3 -8 192.30 223.57 15.68 o 11 3 -8 23.36 22.24 4.72 o 13 3 -8 76.88 80.61 7.04 o -12 4 -8 33.65 30.84 3.18 o -10 4 -8 435.34 468.48 17.28 o -8 4 -8 310.57 283.48 14.02 o -6 4 -8 84.01 68.96 5.76 o -4 4 -8 41.05 38.36 7.38 o -2 4 -8 129.23 149.35 12.40 o 0 4 -8 7.61 7.87 1.73 o 2 4 -8 360.16 369.57 11.60 o 4 4 -8 399.72 379.44 22.90 o 6 4 -8 93.03 84.21 10.32 o 8 4 -8 124.19 130.47 12.01 o 10 4 -8 49.60 51.85 7.10 o 12 4 -8 116.36 128.65 9.72 o -13 5 -8 414.23 375.28 15.12 o -11 5 -8 5.12 8.03 3.86 o -9 5 -8 57.67 64.95 6.47 o -7 5 -8 1.65 0.65 2.15 o -5 5 -8 211.57 205.56 10.13 o -3 5 -8 461.29 454.82 19.29 o -1 5 -8 481.55 504.44 20.15 o 1 5 -8 293.50 289.43 12.62 o 3 5 -8 119.83 107.28 8.25 o 5 5 -8 930.06 915.50 50.46 o 7 5 -8 30.29 37.03 6.63 o 9 5 -8 26.16 18.54 4.74 o 11 5 -8 279.49 315.68 16.59 o 13 5 -8 77.68 80.23 6.52 o -12 6 -8 95.03 99.23 6.60 o -10 6 -8 70.24 87.80 7.06 o -8 6 -8 328.07 300.82 13.59 o -6 6 -8 381.13 411.58 13.02 o -4 6 -8 1021.37 1004.56 30.36 o -2 6 -8 802.81 842.27 21.87 o 0 6 -8 323.61 353.76 22.31 o 2 6 -8 412.63 461.63 18.16 o 4 6 -8 63.21 73.72 6.77 o 6 6 -8 359.68 349.45 14.44 o 8 6 -8 99.45 83.19 6.28 o 10 6 -8 235.93 253.62 14.96 o 12 6 -8 157.40 170.15 10.09 o -11 7 -8 32.44 32.26 9.02 o -9 7 -8 86.27 85.49 6.34 o -7 7 -8 115.76 114.63 6.78 o -5 7 -8 112.83 120.15 6.28 o -3 7 -8 173.20 177.15 11.02 o -1 7 -8 549.36 530.65 22.86 o 1 7 -8 57.94 58.16 8.82 o 3 7 -8 149.70 154.86 7.73 o 5 7 -8 111.31 120.36 8.07 o 7 7 -8 471.88 476.80 25.96 o 9 7 -8 223.62 242.53 10.03 o 11 7 -8 151.38 168.21 10.15 o -10 8 -8 52.51 56.42 14.91 o -8 8 -8 32.12 31.91 3.98 o -6 8 -8 141.43 162.21 6.77 o -4 8 -8 303.80 304.92 17.07 o -2 8 -8 24.08 26.41 5.88 o 0 8 -8 63.01 63.87 6.57 o 2 8 -8 256.31 269.21 18.50 o 4 8 -8 55.31 53.84 7.86 o 6 8 -8 80.04 88.82 9.59 o 8 8 -8 5.70 4.51 1.72 o 10 8 -8 65.89 70.26 4.37 o -9 9 -8 158.40 163.50 12.27 o -7 9 -8 149.94 186.49 29.99 o -5 9 -8 27.33 27.74 3.08 o -3 9 -8 26.49 29.31 4.00 o -1 9 -8 6.30 6.71 2.70 o 1 9 -8 155.27 149.54 9.50 o 3 9 -8 88.87 88.49 9.89 o 5 9 -8 73.66 82.61 8.96 o 7 9 -8 10.24 7.64 2.95 o 9 9 -8 98.38 112.70 8.22 o -6 10 -8 305.99 376.52 19.80 o -4 10 -8 0.52 0.59 1.36 o -2 10 -8 406.87 410.52 33.98 o 0 10 -8 8.65 4.62 2.09 o 2 10 -8 111.73 115.91 7.65 o 4 10 -8 157.09 165.98 12.46 o 6 10 -8 19.56 19.93 4.04 o 8 10 -8 61.80 64.75 6.14 o -5 11 -8 26.49 31.96 5.11 o -3 11 -8 99.42 131.29 7.28 o -1 11 -8 14.51 9.51 3.22 o 1 11 -8 353.55 383.49 21.12 o 3 11 -8 106.49 115.17 6.67 o 5 11 -8 29.53 31.26 3.17 o 7 11 -8 144.67 168.44 9.65 o 4 12 -8 20.67 21.31 3.53 o -15 1 -7 354.44 341.78 11.22 o -13 1 -7 180.76 174.36 12.03 o -11 1 -7 726.89 677.26 18.76 o -9 1 -7 12.20 9.73 2.21 o -7 1 -7 35.92 28.28 3.28 o -5 1 -7 19.05 13.46 7.90 o -3 1 -7 23.65 23.64 8.61 o -1 1 -7 259.30 240.63 27.08 o 1 1 -7 31.58 35.41 8.22 o 7 1 -7 575.73 513.28 18.02 o 9 1 -7 571.16 565.05 23.31 o 11 1 -7 244.92 251.82 30.88 o 13 1 -7 29.27 25.65 4.91 o 15 1 -7 41.70 50.82 5.53 o -14 2 -7 84.42 94.52 6.64 o -12 2 -7 381.28 406.73 16.57 o -10 2 -7 599.81 577.86 45.36 o -8 2 -7 38.72 23.91 4.18 o -6 2 -7 8.52 9.34 2.23 o -4 2 -7 29.75 6.20 6.48 o -2 2 -7 598.05 545.03 41.67 o 0 2 -7 709.16 641.24 43.52 o 2 2 -7 544.24 549.47 40.07 o 4 2 -7 23.89 38.12 15.92 o 6 2 -7 865.76 774.54 23.89 o 8 2 -7 108.93 102.71 7.78 o 10 2 -7 110.51 108.41 11.31 o 12 2 -7 555.70 616.28 27.25 o 14 2 -7 18.72 17.35 3.86 o -15 3 -7 18.09 20.07 3.05 o -13 3 -7 330.16 338.72 17.82 o -11 3 -7 243.85 219.39 18.78 o -9 3 -7 52.20 48.85 6.54 o -7 3 -7 189.81 192.50 8.67 o -5 3 -7 48.40 46.02 4.32 o -3 3 -7 1379.98 1184.77 64.12 o -1 3 -7 15.10 11.79 7.71 o 1 3 -7 209.52 212.13 19.81 o 3 3 -7 360.14 247.16 38.25 o 5 3 -7 676.36 636.13 27.43 o 7 3 -7 110.05 95.15 10.69 o 9 3 -7 129.92 126.45 12.47 o 11 3 -7 17.16 9.85 3.71 o 13 3 -7 229.46 233.23 15.24 o 15 3 -7 70.70 80.51 7.02 o -14 4 -7 170.74 198.31 26.97 o -12 4 -7 381.74 410.69 16.46 o -10 4 -7 251.76 253.87 38.60 o -8 4 -7 528.21 452.07 13.73 o -6 4 -7 894.26 852.82 31.82 o -4 4 -7 683.66 624.16 21.98 o -2 4 -7 283.10 289.20 43.83 o 0 4 -7 414.66 412.39 35.51 o 2 4 -7 123.40 88.48 23.13 o 4 4 -7 305.04 277.28 12.74 o 6 4 -7 221.00 192.23 15.89 o 8 4 -7 44.91 43.97 7.13 o 10 4 -7 19.41 17.83 4.83 o 12 4 -7 497.97 547.46 25.33 o 14 4 -7 126.85 157.03 10.89 o -15 5 -7 41.62 43.24 4.61 o -13 5 -7 208.41 206.24 11.07 o -11 5 -7 349.10 296.72 14.23 o -9 5 -7 118.42 115.42 7.57 o -7 5 -7 131.59 123.11 6.89 o -5 5 -7 980.30 865.48 23.05 o -3 5 -7 686.57 633.51 20.00 o -1 5 -7 727.45 667.47 18.13 o 1 5 -7 24.07 18.75 3.23 o 3 5 -7 813.44 751.38 22.82 o 5 5 -7 191.12 185.34 11.05 o 7 5 -7 379.14 330.66 21.06 o 9 5 -7 182.08 164.33 19.48 o 11 5 -7 31.07 41.04 6.65 o 13 5 -7 75.93 77.86 8.06 o 15 5 -7 102.68 125.45 8.19 o -14 6 -7 10.36 13.36 2.43 o -12 6 -7 29.93 27.34 3.59 o -10 6 -7 327.37 293.07 14.13 o -8 6 -7 16.87 15.31 2.71 o -6 6 -7 50.52 48.36 4.38 o -4 6 -7 699.99 640.32 16.55 o -2 6 -7 144.24 159.55 11.19 o 0 6 -7 950.36 866.97 85.87 o 2 6 -7 141.24 137.42 10.74 o 4 6 -7 105.22 116.21 11.65 o 6 6 -7 267.97 246.14 12.64 o 8 6 -7 207.30 179.24 10.42 o 10 6 -7 658.55 643.98 22.49 o 12 6 -7 89.10 96.59 6.19 o 14 6 -7 138.08 155.42 9.83 o -13 7 -7 266.91 284.22 37.75 o -11 7 -7 164.33 150.26 8.89 o -9 7 -7 78.38 79.97 5.94 o -7 7 -7 52.24 60.48 4.68 o -5 7 -7 716.58 653.43 19.49 o -3 7 -7 332.77 322.23 12.74 o -1 7 -7 109.61 118.61 12.82 o 1 7 -7 660.52 620.44 31.61 o 3 7 -7 1101.08 1054.58 42.90 o 5 7 -7 11.84 12.47 3.12 o 7 7 -7 201.09 186.72 10.52 o 9 7 -7 111.55 116.87 7.86 o 11 7 -7 95.35 91.85 6.37 o 13 7 -7 27.27 27.48 2.91 o -12 8 -7 154.24 149.33 21.68 o -10 8 -7 254.19 240.09 11.21 o -8 8 -7 51.78 48.11 4.53 o -6 8 -7 586.33 582.21 14.90 o -4 8 -7 359.96 334.64 16.00 o -2 8 -7 287.83 263.12 11.36 o 0 8 -7 439.43 405.01 24.65 o 2 8 -7 280.86 285.58 20.29 o 4 8 -7 234.02 228.10 17.69 o 6 8 -7 94.99 100.19 11.37 o 8 8 -7 65.72 58.07 5.56 o 10 8 -7 31.58 28.71 6.67 o 12 8 -7 32.29 35.72 3.64 o -11 9 -7 89.09 81.93 17.63 o -9 9 -7 142.63 157.19 9.91 o -7 9 -7 8.35 9.34 2.65 o -5 9 -7 272.88 282.94 11.74 o -3 9 -7 124.02 131.03 9.12 o -1 9 -7 477.39 440.62 23.71 o 1 9 -7 438.77 395.78 24.02 o 3 9 -7 424.77 402.04 24.04 o 5 9 -7 113.70 124.66 12.53 o 7 9 -7 71.06 76.71 9.40 o 9 9 -7 178.05 191.89 13.64 o 11 9 -7 150.08 159.07 7.24 o -10 10 -7 30.44 21.81 4.48 o -8 10 -7 158.78 180.65 14.99 o -6 10 -7 284.58 279.21 13.50 o -4 10 -7 35.30 39.82 5.20 o -2 10 -7 67.03 70.10 5.50 o 0 10 -7 180.28 176.45 8.64 o 2 10 -7 292.07 243.91 17.92 o 4 10 -7 45.20 45.01 7.72 o 6 10 -7 50.63 36.40 6.33 o 8 10 -7 145.94 131.79 11.18 o 10 10 -7 165.40 162.57 10.89 o -9 11 -7 215.54 275.25 26.19 o -7 11 -7 211.87 220.44 16.03 o -5 11 -7 118.32 126.05 12.26 o -3 11 -7 51.20 60.75 8.89 o -1 11 -7 570.73 575.54 25.68 o 1 11 -7 40.97 42.26 3.95 o 3 11 -7 2.25 6.18 3.41 o 5 11 -7 63.78 72.38 8.63 o 7 11 -7 54.51 53.06 6.96 o 9 11 -7 22.17 22.54 3.95 o -8 12 -7 49.77 56.19 10.68 o -6 12 -7 14.85 17.60 4.68 o -4 12 -7 120.14 124.36 11.50 o -2 12 -7 194.62 243.54 16.29 o 0 12 -7 684.38 711.03 20.97 o 2 12 -7 570.48 579.61 25.99 o 4 12 -7 27.19 25.12 4.71 o 6 12 -7 87.95 88.19 8.26 o 8 12 -7 53.08 54.85 5.70 o -5 13 -7 16.04 18.49 4.21 o -3 13 -7 95.10 109.64 9.86 o -1 13 -7 23.51 32.21 5.16 o 1 13 -7 33.67 37.95 3.82 o 3 13 -7 110.63 128.21 9.81 o 5 13 -7 189.07 229.00 12.49 o -2 14 -7 105.03 130.57 9.30 o 0 14 -7 147.57 188.77 10.96 o -16 0 -6 532.32 583.43 24.54 o -14 0 -6 143.21 152.09 13.42 o -12 0 -6 1178.47 1262.64 275.08 o -10 0 -6 272.04 211.38 14.89 o -8 0 -6 188.73 238.92 28.60 o -6 0 -6 1797.76 1838.29 79.55 o -4 0 -6 1582.77 1700.10 82.46 o -2 0 -6 1461.15 1459.81 63.70 o 0 0 -6 182.73 161.01 27.04 o 2 0 -6 1397.34 1159.86 61.46 o 8 0 -6 1455.83 1379.56 89.26 o 10 0 -6 922.90 870.23 35.84 o 12 0 -6 386.12 409.82 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