#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:39:57 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/11/2241138.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_2241138 _cell_angle_alpha 86.317 _cell_angle_beta 81.202 _cell_angle_gamma 76.671 _cell_length_a 6.2100 _cell_length_b 10.3089 _cell_length_c 16.3082 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file hg5457Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x14373 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.61 _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' 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 1 0 0 610.19 537.37 10.59 o 2 0 0 426.86 448.49 8.84 o 3 0 0 209.99 222.07 4.91 o 4 0 0 8.84 9.42 0.62 o 5 0 0 136.04 116.17 6.74 o 6 0 0 0.88 1.44 0.34 o 7 0 0 165.11 185.43 10.68 o -7 1 0 3.49 3.04 0.21 o -6 1 0 351.19 345.56 14.08 o -5 1 0 4.17 3.47 0.58 o -3 1 0 87.06 86.17 2.97 o -2 1 0 737.05 724.61 14.24 o -1 1 0 1653.07 1580.30 33.03 o 0 1 0 52.82 50.15 0.96 o 1 1 0 2263.19 2168.06 69.22 o 2 1 0 1285.68 1208.12 23.72 o 3 1 0 143.64 161.01 6.40 o 4 1 0 60.16 65.31 2.03 o 5 1 0 189.69 181.81 10.54 o 6 1 0 41.25 41.92 1.86 o 7 1 0 170.36 163.26 5.59 o -6 2 0 7.29 8.46 0.48 o -5 2 0 0.55 1.58 0.34 o -4 2 0 333.88 302.67 17.45 o -3 2 0 412.74 449.17 15.68 o -2 2 0 209.60 206.39 4.35 o -1 2 0 1787.41 1706.33 34.15 o 0 2 0 491.86 445.81 8.48 o 2 2 0 1.95 0.59 0.11 o 3 2 0 4.95 2.55 0.28 o 4 2 0 178.56 181.32 5.44 o 5 2 0 28.53 27.48 1.26 o 6 2 0 9.71 7.75 0.38 o 7 2 0 14.11 12.70 1.58 o -6 3 0 73.31 72.18 2.42 o -5 3 0 12.12 11.27 0.89 o -4 3 0 0.63 0.75 0.27 o -3 3 0 124.16 115.63 4.75 o -2 3 0 48.20 46.92 1.83 o -1 3 0 13.05 11.28 0.33 o 0 3 0 126.41 108.69 2.09 o 1 3 0 56.74 57.35 1.11 o 2 3 0 1277.75 1300.56 26.75 o 3 3 0 19.19 16.94 0.71 o 4 3 0 60.88 72.15 2.12 o 5 3 0 4.45 4.50 0.26 o 6 3 0 0.66 0.87 0.16 o 7 3 0 28.97 26.95 1.18 o -6 4 0 173.62 181.68 7.21 o -5 4 0 1.34 1.43 0.38 o -4 4 0 51.34 50.23 1.89 o -3 4 0 0.32 0.41 0.13 o -2 4 0 243.29 276.43 10.77 o -1 4 0 1.27 0.88 0.16 o 0 4 0 227.18 234.77 4.46 o 1 4 0 79.42 77.85 1.51 o 2 4 0 13.49 9.67 0.34 o 3 4 0 25.62 29.31 1.12 o 4 4 0 233.46 234.07 5.18 o 5 4 0 25.87 23.62 0.81 o 6 4 0 24.09 24.47 0.91 o 7 4 0 6.37 5.42 0.28 o -5 5 0 372.06 425.21 13.80 o -4 5 0 486.69 488.13 15.90 o -3 5 0 75.08 76.20 1.81 o -2 5 0 26.44 27.00 0.82 o -1 5 0 187.65 192.19 7.09 o 0 5 0 14.96 15.72 0.43 o 1 5 0 110.21 116.77 2.67 o 2 5 0 492.55 535.90 14.63 o 3 5 0 50.35 58.36 1.39 o 4 5 0 180.37 170.56 3.58 o 5 5 0 787.13 830.23 24.04 o 6 5 0 44.30 48.96 1.70 o 7 5 0 47.16 48.16 3.68 o -5 6 0 5.88 9.38 0.45 o -4 6 0 8.11 11.14 0.51 o -3 6 0 0.24 0.57 0.10 o -2 6 0 9.89 9.23 0.29 o -1 6 0 329.91 346.21 7.53 o 0 6 0 34.54 31.30 1.23 o 1 6 0 0.36 0.22 0.06 o 2 6 0 189.80 219.46 4.69 o 3 6 0 49.16 45.89 0.93 o 4 6 0 85.94 89.54 1.91 o 5 6 0 4.26 2.47 0.17 o 6 6 0 131.94 140.74 4.73 o 7 6 0 6.35 6.78 0.55 o -4 7 0 12.63 12.32 0.66 o -3 7 0 235.37 275.74 11.06 o -2 7 0 55.54 56.09 1.41 o -1 7 0 209.39 197.80 4.18 o 0 7 0 186.43 173.76 3.44 o 1 7 0 9.27 9.20 0.28 o 2 7 0 46.80 47.32 1.14 o 3 7 0 128.54 125.88 3.05 o 4 7 0 243.75 246.16 6.57 o 5 7 0 28.09 26.13 0.99 o 6 7 0 16.49 18.06 0.81 o -4 8 0 46.81 50.08 5.91 o -3 8 0 31.97 38.13 1.65 o -2 8 0 157.86 163.65 4.75 o -1 8 0 14.54 15.29 0.38 o 0 8 0 0.33 1.04 0.12 o 1 8 0 0.18 0.38 0.11 o 2 8 0 9.39 5.90 0.22 o 3 8 0 4.14 4.64 0.23 o 4 8 0 132.95 137.44 4.11 o 5 8 0 154.75 161.40 4.80 o 6 8 0 69.37 77.10 5.67 o -3 9 0 24.25 27.45 1.58 o -2 9 0 42.25 42.05 1.50 o -1 9 0 361.85 388.00 12.84 o 0 9 0 26.45 26.86 0.88 o 1 9 0 59.90 65.43 1.85 o 2 9 0 85.93 73.70 1.87 o 3 9 0 540.79 546.80 15.76 o 4 9 0 365.15 383.57 12.89 o 5 9 0 0.00 0.26 0.12 o -2 10 0 86.28 85.44 3.45 o -1 10 0 172.17 188.52 6.39 o 0 10 0 3.53 4.74 0.29 o 1 10 0 31.92 32.13 1.21 o 2 10 0 112.05 117.97 3.54 o 3 10 0 50.86 46.97 1.67 o 4 10 0 43.44 43.09 2.13 o 5 10 0 37.19 32.69 1.43 o -1 11 0 14.43 12.75 1.10 o 0 11 0 12.46 11.65 0.51 o 1 11 0 11.42 11.72 0.54 o 2 11 0 156.46 171.16 7.03 o 3 11 0 104.74 98.84 3.36 o 4 11 0 110.57 104.74 4.40 o 0 12 0 2.79 3.57 0.41 o 1 12 0 13.93 14.85 0.96 o 2 12 0 2.77 3.99 0.29 o 3 12 0 15.35 14.37 0.96 o -3 -12 1 13.51 12.03 0.82 o -2 -12 1 1.46 1.99 0.34 o -1 -12 1 0.90 1.26 0.16 o -4 -11 1 13.65 10.48 0.62 o -3 -11 1 62.31 66.65 2.29 o -2 -11 1 12.47 12.56 0.63 o -1 -11 1 1.09 1.96 0.62 o 0 -11 1 26.95 28.99 1.07 o 1 -11 1 8.85 9.69 0.82 o -5 -10 1 0.00 0.00 0.21 o -4 -10 1 24.11 19.79 0.92 o -3 -10 1 97.18 95.55 3.28 o -2 -10 1 0.00 0.13 0.14 o -1 -10 1 0.04 0.12 0.11 o 0 -10 1 115.33 125.44 3.70 o 1 -10 1 10.99 10.31 0.39 o 2 -10 1 62.48 61.48 2.50 o -5 -9 1 159.13 166.29 6.86 o -4 -9 1 23.94 23.18 0.86 o -3 -9 1 5.79 4.14 0.22 o -2 -9 1 14.46 12.72 0.42 o -1 -9 1 0.92 0.78 0.13 o 0 -9 1 109.63 115.69 3.45 o 1 -9 1 408.50 437.79 12.76 o 2 -9 1 1.93 2.68 0.28 o 3 -9 1 155.69 178.88 8.61 o -6 -8 1 53.91 55.91 3.60 o -5 -8 1 124.56 143.06 4.93 o -4 -8 1 0.00 0.01 0.12 o -3 -8 1 242.13 257.92 6.96 o -2 -8 1 22.97 19.73 0.54 o -1 -8 1 51.62 51.06 1.32 o 0 -8 1 24.25 23.25 0.66 o 1 -8 1 61.05 67.08 1.69 o 2 -8 1 677.92 697.71 20.02 o 3 -8 1 204.57 222.15 8.91 o 4 -8 1 10.44 11.23 1.48 o -6 -7 1 72.42 71.62 3.05 o -5 -7 1 416.31 450.82 13.07 o -4 -7 1 168.39 161.78 3.91 o -3 -7 1 157.09 174.68 3.42 o -2 -7 1 21.80 24.13 0.50 o -1 -7 1 9.06 10.64 0.36 o 0 -7 1 251.67 262.95 5.15 o 1 -7 1 48.06 41.65 1.02 o 2 -7 1 440.25 467.10 12.97 o 3 -7 1 15.55 15.08 0.67 o 4 -7 1 1.38 1.34 0.22 o 5 -7 1 6.20 5.91 0.48 o -7 -6 1 2.60 1.44 0.21 o -6 -6 1 36.63 35.48 1.25 o -5 -6 1 210.78 211.28 7.60 o -4 -6 1 7.39 7.52 0.23 o -3 -6 1 0.70 0.94 0.09 o -2 -6 1 658.55 679.42 12.85 o -1 -6 1 0.78 0.89 0.21 o 0 -6 1 425.81 449.38 17.12 o 1 -6 1 36.45 39.30 0.85 o 2 -6 1 171.28 164.57 3.10 o 3 -6 1 412.38 403.13 10.63 o 4 -6 1 40.89 36.17 1.08 o 5 -6 1 6.92 7.74 0.46 o -7 -5 1 67.46 61.43 2.62 o -6 -5 1 238.10 258.88 11.00 o -5 -5 1 192.66 194.69 6.05 o -4 -5 1 15.62 16.08 0.39 o -3 -5 1 114.70 130.76 2.73 o -2 -5 1 4.51 2.90 0.38 o -1 -5 1 32.37 40.62 1.07 o 0 -5 1 16.45 17.58 0.64 o 1 -5 1 43.00 40.22 1.61 o 2 -5 1 111.99 112.77 2.82 o 3 -5 1 17.40 20.39 0.62 o 4 -5 1 85.84 90.91 3.70 o 5 -5 1 183.41 192.26 6.29 o -7 -4 1 22.74 20.60 0.87 o -6 -4 1 23.51 27.15 0.99 o -5 -4 1 350.72 345.69 8.99 o -4 -4 1 213.60 189.69 4.20 o -3 -4 1 243.15 257.53 8.93 o -2 -4 1 216.69 241.22 7.58 o -1 -4 1 2645.47 2680.50 57.17 o 0 -4 1 565.66 536.80 10.71 o 1 -4 1 8.93 10.57 0.45 o 2 -4 1 1120.76 1193.01 38.48 o 3 -4 1 535.13 527.15 19.30 o 4 -4 1 751.65 688.10 33.88 o 5 -4 1 227.51 223.06 8.96 o 6 -4 1 250.14 263.36 8.57 o -7 -3 1 5.13 6.29 0.38 o -6 -3 1 18.62 19.38 0.75 o -5 -3 1 1.12 1.11 0.18 o -4 -3 1 1.32 0.82 0.14 o -3 -3 1 638.64 721.45 24.74 o -2 -3 1 169.10 169.87 3.65 o -1 -3 1 2330.94 2333.32 57.15 o 0 -3 1 346.90 338.80 6.77 o 1 -3 1 19.03 20.37 0.62 o 2 -3 1 68.41 66.59 2.31 o 3 -3 1 352.24 367.29 12.84 o 4 -3 1 13.62 13.40 0.96 o 5 -3 1 383.99 368.81 21.26 o 6 -3 1 132.77 136.29 5.60 o -7 -2 1 97.07 88.54 3.70 o -6 -2 1 134.29 131.35 4.46 o -5 -2 1 16.30 17.19 0.63 o -4 -2 1 25.53 23.64 0.80 o -3 -2 1 87.47 100.20 3.15 o -2 -2 1 273.97 226.83 4.79 o -1 -2 1 346.14 325.28 6.82 o 0 -2 1 1276.00 1263.22 27.75 o 1 -2 1 922.93 860.38 17.94 o 2 -2 1 10.33 17.65 0.47 o 3 -2 1 7.78 4.69 0.46 o 4 -2 1 56.80 39.47 2.41 o 5 -2 1 0.01 0.27 0.34 o 6 -2 1 1.30 2.35 0.26 o -7 -1 1 1.90 2.04 0.14 o -6 -1 1 0.90 2.16 0.22 o -5 -1 1 77.00 69.05 4.06 o -4 -1 1 26.64 24.25 0.97 o -3 -1 1 322.42 334.24 9.27 o -2 -1 1 198.53 199.96 3.97 o -1 -1 1 91.86 87.16 1.95 o 0 -1 1 157.16 143.86 2.91 o 1 -1 1 1102.98 1077.56 22.45 o 2 -1 1 80.60 84.80 1.72 o 3 -1 1 49.28 56.59 1.82 o 5 -1 1 46.55 42.49 2.54 o 6 -1 1 107.73 107.24 4.45 o 7 -1 1 104.23 107.97 10.05 o -7 0 1 6.61 6.01 0.33 o -6 0 1 73.12 68.95 2.89 o -5 0 1 12.51 14.57 1.03 o -3 0 1 488.93 505.41 11.06 o -2 0 1 0.06 0.43 0.08 o -1 0 1 65.36 68.70 1.55 o 0 0 1 629.89 589.98 19.98 o 1 0 1 58.79 52.40 1.12 o 2 0 1 708.26 711.31 14.02 o 3 0 1 562.44 592.70 16.41 o 4 0 1 53.89 53.27 2.48 o 5 0 1 23.00 21.93 1.37 o 6 0 1 7.01 6.46 0.62 o 7 0 1 10.61 9.97 0.97 o -6 1 1 11.03 11.17 0.56 o -5 1 1 3.16 4.12 0.48 o -3 1 1 378.83 380.39 13.25 o -2 1 1 84.69 75.59 1.55 o -1 1 1 637.45 625.47 13.06 o 0 1 1 3.41 3.29 0.09 o 1 1 1 528.85 500.33 10.40 o 2 1 1 140.19 169.09 3.55 o 3 1 1 29.27 33.20 1.11 o 4 1 1 71.46 72.64 2.24 o 5 1 1 1.31 0.37 0.16 o 6 1 1 57.65 57.81 1.99 o 7 1 1 46.36 41.70 1.87 o -6 2 1 3.62 5.72 0.41 o -5 2 1 74.86 72.35 4.33 o -4 2 1 317.30 306.53 17.73 o -3 2 1 330.82 319.37 11.21 o -2 2 1 288.47 296.91 7.16 o -1 2 1 62.92 53.26 1.33 o 0 2 1 4167.16 4189.89 193.58 o 1 2 1 3353.00 3495.53 131.03 o 2 2 1 671.11 679.93 14.12 o 3 2 1 456.87 467.54 16.22 o 4 2 1 167.10 198.97 5.24 o 5 2 1 84.88 77.96 2.86 o 6 2 1 23.28 22.97 0.84 o 7 2 1 49.92 60.10 3.37 o -6 3 1 3.71 5.62 0.55 o -5 3 1 47.72 48.72 2.04 o -4 3 1 11.51 10.21 0.58 o -3 3 1 41.02 46.44 1.50 o -2 3 1 30.27 30.08 1.19 o -1 3 1 18.63 15.43 0.39 o 0 3 1 30.59 31.87 0.63 o 1 3 1 1408.23 1414.10 29.02 o 2 3 1 59.10 64.54 1.47 o 3 3 1 68.85 78.11 2.43 o 4 3 1 387.96 406.25 9.04 o 5 3 1 12.90 14.00 0.48 o 6 3 1 20.56 18.52 0.56 o 7 3 1 95.48 94.59 3.94 o -6 4 1 77.49 74.87 2.99 o -5 4 1 38.22 37.87 2.20 o -4 4 1 164.49 151.09 4.35 o -3 4 1 0.02 0.65 0.17 o -2 4 1 161.10 162.99 5.14 o -1 4 1 15.69 13.30 0.55 o 0 4 1 4.91 6.36 0.16 o 1 4 1 58.16 66.57 1.22 o 2 4 1 23.06 22.01 0.48 o 3 4 1 273.51 298.62 9.08 o 4 4 1 724.33 709.18 13.87 o 5 4 1 11.31 8.96 0.28 o 6 4 1 8.82 9.78 0.43 o 7 4 1 0.19 1.01 0.16 o -5 5 1 3.15 4.11 0.48 o -4 5 1 233.90 229.93 7.96 o -3 5 1 21.97 17.26 0.48 o -2 5 1 934.40 907.76 23.90 o -1 5 1 0.76 1.20 0.20 o 0 5 1 96.88 95.34 2.13 o 1 5 1 237.24 260.20 12.06 o 2 5 1 79.40 90.99 2.15 o 3 5 1 8.42 8.63 0.33 o 4 5 1 115.06 121.94 2.57 o 5 5 1 111.24 111.57 3.88 o 6 5 1 87.57 98.71 3.35 o 7 5 1 134.64 148.12 6.24 o -5 6 1 241.36 268.90 8.73 o -4 6 1 9.39 8.65 0.43 o -3 6 1 193.33 199.19 5.39 o -2 6 1 0.83 1.70 0.14 o -1 6 1 120.29 127.97 2.57 o 0 6 1 17.72 18.75 0.53 o 1 6 1 65.33 78.94 3.78 o 2 6 1 253.91 295.44 10.66 o 3 6 1 208.27 195.34 3.82 o 4 6 1 45.92 55.39 1.20 o 5 6 1 974.84 1028.86 26.79 o 6 6 1 0.56 1.51 0.38 o 7 6 1 7.61 7.88 0.43 o -4 7 1 53.31 58.41 1.97 o -3 7 1 1553.43 1753.78 50.22 o -2 7 1 16.49 16.33 0.46 o -1 7 1 0.03 0.24 0.10 o 0 7 1 102.81 104.04 2.39 o 1 7 1 0.08 0.11 0.07 o 2 7 1 78.93 74.39 1.61 o 3 7 1 7.53 5.65 0.22 o 4 7 1 235.68 216.25 5.80 o 5 7 1 75.99 75.58 2.29 o 6 7 1 139.34 144.68 6.09 o -4 8 1 37.21 37.87 2.13 o -3 8 1 53.50 58.95 2.08 o -2 8 1 2.18 3.20 0.24 o -1 8 1 37.52 38.40 1.11 o 0 8 1 118.08 127.84 3.14 o 1 8 1 21.11 26.17 0.72 o 2 8 1 15.95 16.23 0.48 o 3 8 1 221.22 220.55 5.47 o 4 8 1 71.35 76.07 2.04 o 5 8 1 117.25 129.77 3.88 o 6 8 1 7.50 8.43 0.44 o -3 9 1 1.08 1.26 0.24 o -2 9 1 21.97 23.35 1.18 o -1 9 1 78.28 85.97 2.53 o 0 9 1 20.57 21.32 0.63 o 1 9 1 16.11 17.91 0.51 o 2 9 1 20.89 24.69 0.78 o 3 9 1 53.35 55.65 1.96 o 4 9 1 11.80 12.79 0.88 o 5 9 1 93.34 85.18 3.00 o 6 9 1 54.53 49.10 3.09 o -2 10 1 5.80 7.15 0.69 o -1 10 1 462.09 477.93 18.12 o 0 10 1 21.78 22.30 0.89 o 1 10 1 92.42 97.34 3.42 o 2 10 1 13.07 10.90 0.45 o 3 10 1 2.20 1.23 0.18 o 4 10 1 404.30 405.09 16.97 o 5 10 1 2.53 1.10 0.27 o -1 11 1 73.48 83.16 4.81 o 0 11 1 720.47 759.99 43.61 o 1 11 1 0.03 0.30 0.21 o 2 11 1 65.36 68.82 2.89 o 3 11 1 106.43 120.93 4.09 o 4 11 1 5.42 7.06 0.41 o 0 12 1 10.50 11.62 0.76 o 1 12 1 42.29 41.42 4.33 o 2 12 1 149.78 148.81 8.81 o 3 12 1 59.70 53.44 3.23 o -2 -12 2 32.37 26.12 2.58 o -1 -12 2 183.36 147.18 8.68 o -4 -11 2 27.06 30.36 1.34 o -3 -11 2 296.26 277.60 12.54 o -2 -11 2 12.77 12.00 0.65 o -1 -11 2 2.69 1.74 0.27 o 0 -11 2 1.32 1.29 0.21 o 1 -11 2 91.66 93.57 5.37 o -5 -10 2 0.43 0.41 0.27 o -4 -10 2 3.51 6.21 0.58 o -3 -10 2 4.18 4.03 0.19 o -2 -10 2 24.53 25.86 0.81 o -1 -10 2 203.88 217.49 6.39 o 0 -10 2 251.66 259.26 7.59 o 1 -10 2 129.35 145.05 4.83 o 2 -10 2 48.75 46.90 1.94 o -5 -9 2 5.57 6.70 0.69 o -4 -9 2 3.67 3.44 0.50 o -3 -9 2 18.73 16.74 0.73 o -2 -9 2 6.59 7.96 0.33 o -1 -9 2 19.86 20.88 0.85 o 0 -9 2 652.90 686.65 20.08 o 1 -9 2 108.12 118.76 3.52 o 2 -9 2 14.25 14.40 1.31 o 3 -9 2 0.09 0.38 0.24 o -6 -8 2 277.25 311.46 17.66 o -5 -8 2 51.45 51.35 1.81 o -4 -8 2 35.91 31.27 1.65 o -3 -8 2 16.30 11.90 0.40 o -2 -8 2 0.01 0.45 0.15 o -1 -8 2 2.19 1.84 0.09 o 0 -8 2 102.74 100.76 2.77 o 1 -8 2 196.19 194.07 4.74 o 2 -8 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