#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:49:14 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181917 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241631.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_2241631 _cell_angle_alpha 90.000 _cell_angle_beta 101.833 _cell_angle_gamma 90.000 _cell_length_a 10.9471 _cell_length_b 12.9989 _cell_length_c 12.4403 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8368 _cod_data_source_file hb7570Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ii in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.79 _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 1 -15 0 9.95 16.24 9.21 o 2 -15 0 41.44 17.83 13.04 o 3 -15 0 139.10 119.12 21.48 o 0 -14 0 480.04 437.13 37.30 o 1 -14 0 88.56 84.58 14.75 o 2 -14 0 48.44 59.49 11.62 o 3 -14 0 22.46 13.34 10.55 o 4 -14 0 72.76 96.37 20.65 o 5 -14 0 1.89 -0.19 8.44 o 1 -13 0 31.34 14.97 10.49 o 2 -13 0 125.46 126.46 29.96 o 3 -13 0 3.73 -5.10 6.29 o 4 -13 0 55.19 42.32 14.20 o 5 -13 0 26.55 37.37 14.25 o 6 -13 0 2.91 17.17 13.38 o 0 -12 0 139.49 144.77 20.49 o 1 -12 0 66.04 54.72 20.30 o 2 -12 0 31.94 39.31 9.30 o 3 -12 0 302.98 283.24 19.67 o 4 -12 0 48.73 39.31 12.81 o 5 -12 0 94.17 99.19 18.18 o 6 -12 0 48.93 43.60 11.26 o 7 -12 0 44.39 52.54 15.26 o 8 -12 0 95.62 115.79 19.54 o 1 -11 0 227.76 206.80 16.07 o 2 -11 0 206.59 228.43 27.53 o 3 -11 0 215.40 223.89 16.86 o 4 -11 0 101.02 99.94 11.99 o 5 -11 0 74.34 66.19 10.64 o 6 -11 0 177.58 159.26 15.00 o 7 -11 0 61.55 55.43 12.65 o 8 -11 0 223.32 275.22 27.89 o 9 -11 0 12.73 12.40 8.97 o 0 -10 0 99.94 103.16 16.33 o 1 -10 0 24.09 30.97 7.79 o 2 -10 0 273.87 287.80 18.09 o 3 -10 0 27.22 38.46 8.48 o 4 -10 0 216.02 202.27 15.28 o 5 -10 0 222.66 213.88 16.72 o 6 -10 0 78.86 98.50 15.68 o 7 -10 0 188.44 176.26 15.07 o 8 -10 0 45.16 39.96 11.45 o 9 -10 0 123.28 132.60 19.52 o 1 -9 0 57.25 47.05 13.91 o 2 -9 0 535.73 516.25 27.68 o 3 -9 0 208.45 220.25 23.22 o 4 -9 0 360.86 376.91 28.40 o 5 -9 0 20.20 8.87 5.79 o 6 -9 0 797.91 796.06 33.91 o 7 -9 0 60.82 62.19 9.74 o 8 -9 0 306.55 300.23 36.53 o 9 -9 0 12.07 6.85 7.12 o 10 -9 0 3.77 5.37 7.12 o 0 -8 0 1360.30 1178.61 62.83 o 1 -8 0 315.40 355.32 18.03 o 2 -8 0 671.14 707.00 28.74 o 3 -8 0 511.52 478.64 32.77 o 4 -8 0 176.11 174.53 18.29 o 5 -8 0 190.08 187.40 22.98 o 6 -8 0 46.91 49.67 8.37 o 7 -8 0 751.95 775.00 79.77 o 8 -8 0 16.16 6.44 5.89 o 9 -8 0 49.80 68.75 13.37 o 10 -8 0 72.55 80.46 14.57 o 1 -7 0 464.25 477.30 20.72 o 2 -7 0 1179.32 1072.77 57.28 o 3 -7 0 1445.96 1421.09 68.85 o 4 -7 0 96.92 96.60 13.41 o 5 -7 0 518.52 502.61 22.92 o 6 -7 0 50.99 53.11 8.07 o 7 -7 0 135.48 124.18 14.52 o 8 -7 0 341.88 332.78 18.57 o 9 -7 0 65.98 40.72 10.64 o 10 -7 0 129.60 121.92 16.63 o 11 -7 0 4.53 2.57 6.75 o 0 -6 0 616.19 599.17 32.93 o 1 -6 0 121.38 124.58 9.37 o 2 -6 0 1039.37 1140.89 53.54 o 3 -6 0 2056.86 2037.53 92.09 o 4 -6 0 451.47 501.57 21.89 o 5 -6 0 237.13 252.66 15.55 o 6 -6 0 20.29 18.81 5.76 o 7 -6 0 322.97 334.09 19.73 o 8 -6 0 46.45 48.45 8.31 o 9 -6 0 438.91 402.67 53.92 o 10 -6 0 4.30 -1.62 6.06 o 11 -6 0 58.27 46.09 11.89 o 1 -5 0 437.71 394.04 24.70 o 2 -5 0 183.59 144.75 13.62 o 3 -5 0 1632.89 1508.85 72.34 o 4 -5 0 445.43 441.16 21.56 o 5 -5 0 36.69 40.19 6.98 o 6 -5 0 547.00 567.39 28.87 o 7 -5 0 659.16 632.86 34.56 o 8 -5 0 451.46 421.38 20.48 o 9 -5 0 42.70 19.78 6.62 o 10 -5 0 40.35 67.87 11.54 o 11 -5 0 46.47 36.08 10.43 o 12 -5 0 40.75 42.60 11.72 o 0 -4 0 573.23 619.13 32.01 o 1 -4 0 672.50 647.69 33.28 o 2 -4 0 2333.82 2105.11 91.67 o 3 -4 0 1011.18 924.92 82.78 o 4 -4 0 428.86 389.51 33.16 o 5 -4 0 293.76 307.17 13.64 o 6 -4 0 93.65 89.74 6.18 o 7 -4 0 293.26 295.77 17.53 o 8 -4 0 159.51 158.32 19.52 o 9 -4 0 580.01 587.74 50.59 o 10 -4 0 103.40 89.10 12.95 o 11 -4 0 42.70 47.25 10.89 o 1 -3 0 1075.07 963.40 45.49 o 2 -3 0 1854.23 1910.41 76.82 o 3 -3 0 1168.84 1160.25 28.87 o 4 -3 0 3345.70 3509.17 81.65 o 5 -3 0 491.42 532.24 29.63 o 6 -3 0 693.55 775.61 22.49 o 7 -3 0 158.89 169.34 24.05 o 8 -3 0 184.37 181.84 10.11 o 9 -3 0 93.22 97.12 8.19 o 10 -3 0 123.25 136.11 11.99 o 11 -3 0 222.53 203.79 19.50 o 0 -2 0 1962.90 1677.95 69.59 o 1 -2 0 1292.21 1125.79 51.71 o 2 -2 0 20136.46 19100.24 586.75 o 3 -2 0 715.83 740.41 19.13 o 4 -2 0 3863.43 3965.54 93.81 o 5 -2 0 262.16 293.09 21.20 o 6 -2 0 403.00 468.64 20.73 o 7 -2 0 424.88 428.03 15.53 o 8 -2 0 17.03 14.84 4.56 o 9 -2 0 141.00 144.26 11.18 o 10 -2 0 106.22 107.25 8.95 o 1 -1 0 41.71 19.54 2.98 o 2 -1 0 676.67 652.74 17.61 o 3 -1 0 193.08 202.61 8.64 o 4 -1 0 2717.43 2874.86 109.97 o 5 -1 0 1150.18 1180.68 59.75 o 6 -1 0 43.38 57.33 5.08 o 7 -1 0 463.47 436.44 15.32 o 8 -1 0 385.10 392.97 20.50 o 9 -1 0 15.00 13.95 5.27 o 10 -1 0 312.38 338.78 15.02 o 11 -1 0 0.25 -2.80 10.06 o 12 -1 0 78.75 79.90 17.14 o 1 0 0 920.82 988.44 40.23 o 2 0 0 1386.28 1314.65 50.63 o 3 0 0 2035.41 2192.04 76.74 o 4 0 0 1413.52 1531.39 67.90 o 5 0 0 1325.11 1449.64 47.63 o 6 0 0 80.97 88.86 6.09 o 7 0 0 115.66 124.34 16.34 o 8 0 0 14.21 21.23 5.05 o 9 0 0 58.24 73.28 8.41 o 10 0 0 413.78 430.18 22.85 o 11 0 0 60.10 73.73 11.62 o 12 0 0 63.44 33.86 14.78 o 1 1 0 41.62 31.94 2.58 o 2 1 0 677.12 672.72 21.73 o 3 1 0 193.14 205.47 12.47 o 4 1 0 2719.05 2980.42 122.53 o 5 1 0 1151.07 1222.96 40.06 o 6 1 0 43.59 48.52 6.54 o 7 1 0 462.05 445.92 20.69 o 8 1 0 384.45 378.76 17.85 o 9 1 0 14.96 11.23 5.03 o 10 1 0 312.44 313.17 19.93 o 11 1 0 0.28 18.55 8.22 o 12 1 0 78.82 99.33 18.89 o 1 2 0 1293.60 1250.19 36.95 o 2 2 0 20118.80 19287.29 486.10 o 3 2 0 716.68 707.43 19.74 o 4 2 0 3860.39 3965.77 94.56 o 5 2 0 262.12 258.36 11.08 o 6 2 0 403.20 455.46 18.36 o 7 2 0 424.66 433.73 16.23 o 8 2 0 16.99 14.21 4.94 o 9 2 0 140.40 137.02 15.53 o 10 2 0 106.39 118.67 25.64 o 11 2 0 20.90 16.54 11.48 o 12 2 0 158.25 133.21 21.58 o 1 3 0 1074.30 1066.78 40.96 o 2 3 0 1854.66 1710.25 54.53 o 3 3 0 1167.91 1136.17 30.04 o 4 3 0 3345.38 3359.62 82.81 o 5 3 0 493.59 535.37 17.13 o 6 3 0 694.69 772.71 23.21 o 7 3 0 159.32 167.02 9.42 o 8 3 0 183.78 193.50 10.78 o 9 3 0 93.56 113.01 17.62 o 10 3 0 123.39 133.03 14.54 o 11 3 0 222.22 224.65 26.01 o 12 3 0 122.59 113.96 20.67 o 0 4 0 571.56 662.88 26.57 o 1 4 0 671.54 678.05 29.12 o 2 4 0 2333.98 2139.32 65.26 o 3 4 0 1010.76 989.08 24.58 o 4 4 0 428.06 400.10 10.96 o 5 4 0 292.62 276.36 11.47 o 6 4 0 94.09 92.54 7.82 o 7 4 0 293.26 291.66 12.96 o 8 4 0 159.03 144.53 13.97 o 9 4 0 579.54 617.15 33.81 o 10 4 0 103.47 117.05 14.03 o 11 4 0 42.45 44.81 11.21 o 12 4 0 88.34 144.39 45.05 o 1 5 0 438.16 432.56 13.44 o 2 5 0 183.40 171.96 13.25 o 3 5 0 1635.19 1651.76 52.59 o 4 5 0 446.62 438.34 13.49 o 5 5 0 36.85 37.57 3.66 o 6 5 0 548.16 552.31 19.20 o 7 5 0 658.56 633.95 21.64 o 8 5 0 450.75 419.31 28.55 o 9 5 0 42.85 30.45 9.20 o 10 5 0 40.11 31.00 10.07 o 11 5 0 46.21 47.37 13.30 o 12 5 0 40.87 47.17 24.69 o 0 6 0 614.71 592.21 26.06 o 1 6 0 120.80 124.70 6.10 o 2 6 0 1040.33 1003.60 46.30 o 3 6 0 2060.22 2057.05 65.70 o 4 6 0 452.42 498.35 22.44 o 5 6 0 236.90 252.04 16.17 o 6 6 0 20.14 18.95 7.48 o 7 6 0 322.09 323.57 19.86 o 8 6 0 46.56 54.78 10.67 o 9 6 0 438.61 445.61 25.04 o 10 6 0 4.28 3.98 8.60 o 11 6 0 58.24 59.92 13.29 o 1 7 0 463.65 463.05 15.44 o 2 7 0 1178.65 1237.28 50.92 o 3 7 0 1446.01 1418.01 61.63 o 4 7 0 97.27 90.55 10.14 o 5 7 0 518.15 517.51 24.67 o 6 7 0 50.64 32.23 8.80 o 7 7 0 135.59 116.46 13.59 o 8 7 0 341.04 318.60 21.88 o 9 7 0 65.75 77.00 13.04 o 10 7 0 129.49 149.25 17.34 o 11 7 0 4.57 8.60 11.93 o 0 8 0 1357.59 1356.08 52.01 o 1 8 0 315.71 323.81 19.80 o 2 8 0 671.33 706.45 34.87 o 3 8 0 512.77 559.28 30.06 o 4 8 0 176.01 183.41 17.65 o 5 8 0 190.13 189.96 19.15 o 6 8 0 47.12 63.32 12.68 o 7 8 0 750.79 761.32 60.56 o 8 8 0 15.83 5.42 8.68 o 9 8 0 49.81 41.97 17.61 o 10 8 0 72.63 88.42 15.01 o 1 9 0 57.58 54.92 8.88 o 2 9 0 536.52 541.22 28.95 o 3 9 0 208.55 194.74 17.71 o 4 9 0 361.20 377.65 26.09 o 5 9 0 20.14 21.92 10.27 o 6 9 0 798.87 781.66 45.07 o 7 9 0 60.93 64.18 12.07 o 8 9 0 306.61 306.29 22.55 o 9 9 0 12.04 5.48 9.87 o 10 9 0 3.82 7.95 10.58 o 2 10 0 274.53 252.17 19.80 o 3 10 0 27.26 37.97 10.41 o 4 10 0 215.99 211.53 20.12 o 5 10 0 222.14 210.68 21.32 o 6 10 0 78.84 82.26 16.60 o 7 10 0 187.97 163.64 21.58 o 8 10 0 45.12 40.93 16.10 o 9 10 0 123.10 158.67 23.96 o 4 11 0 101.10 106.52 16.35 o 5 11 0 74.11 73.52 14.99 o 6 11 0 177.41 147.24 20.63 o 7 11 0 61.46 57.61 16.42 o 8 11 0 223.69 268.31 29.02 o 5 12 0 94.16 103.03 18.34 o 6 12 0 49.47 65.54 16.37 o 7 12 0 44.31 34.90 15.54 o 8 12 0 95.77 108.60 21.41 o -3 -15 1 86.15 87.55 20.17 o -2 -15 1 47.17 19.45 13.96 o -1 -15 1 155.49 169.74 17.77 o 0 -15 1 137.62 135.63 16.21 o 1 -15 1 43.05 61.98 18.66 o 2 -15 1 66.74 79.02 19.73 o -5 -14 1 1.23 11.79 11.42 o -4 -14 1 38.63 51.41 15.42 o -3 -14 1 50.82 67.60 12.23 o -2 -14 1 3.87 13.90 7.82 o -1 -14 1 109.82 105.78 21.88 o 0 -14 1 80.98 96.36 13.73 o 1 -14 1 114.95 99.13 13.75 o 2 -14 1 32.39 56.47 16.72 o 3 -14 1 169.49 149.37 23.63 o 4 -14 1 42.50 18.15 11.56 o 5 -14 1 2.44 19.02 8.36 o -7 -13 1 44.47 25.32 12.79 o -6 -13 1 14.21 4.53 8.49 o -5 -13 1 119.59 153.12 22.71 o -4 -13 1 59.51 45.92 10.64 o -3 -13 1 55.06 35.70 9.59 o -2 -13 1 272.82 265.98 19.83 o -1 -13 1 40.01 42.65 10.00 o 0 -13 1 5.41 3.14 6.55 o 1 -13 1 112.01 110.52 13.50 o 2 -13 1 446.74 432.71 25.15 o 3 -13 1 54.99 54.16 15.66 o 4 -13 1 171.20 146.06 22.09 o 5 -13 1 14.87 42.16 10.18 o 6 -13 1 23.87 30.70 14.45 o -8 -12 1 160.01 149.53 20.37 o -7 -12 1 34.84 37.39 12.65 o -6 -12 1 83.75 70.81 15.96 o -5 -12 1 31.52 22.36 10.41 o -4 -12 1 199.35 176.96 30.77 o -3 -12 1 83.75 77.17 11.42 o -2 -12 1 170.59 183.11 29.58 o -1 -12 1 314.60 252.53 44.04 o 0 -12 1 57.15 71.11 10.92 o 1 -12 1 53.82 50.37 20.22 o 2 -12 1 311.66 283.91 19.48 o 3 -12 1 111.41 121.06 20.03 o 4 -12 1 333.36 367.93 32.91 o 5 -12 1 81.44 86.34 12.51 o 6 -12 1 30.19 28.87 11.03 o 7 -12 1 22.86 21.54 8.10 o -9 -11 1 7.91 11.91 8.56 o -8 -11 1 315.88 307.55 28.65 o -7 -11 1 69.67 79.51 16.35 o -6 -11 1 136.34 143.15 14.10 o -5 -11 1 207.44 172.87 21.04 o -4 -11 1 302.01 285.12 19.21 o -3 -11 1 48.12 51.57 9.57 o -2 -11 1 184.82 201.80 15.90 o -1 -11 1 105.87 85.44 11.14 o 0 -11 1 359.17 393.60 33.23 o 1 -11 1 30.75 24.30 7.79 o 2 -11 1 161.71 145.93 14.93 o 3 -11 1 191.13 201.40 15.70 o 4 -11 1 38.32 38.07 12.23 o 5 -11 1 25.33 42.06 11.32 o 6 -11 1 0.14 0.63 5.11 o 7 -11 1 64.78 45.00 9.82 o 8 -11 1 95.19 98.02 13.32 o -9 -10 1 130.30 115.24 18.08 o -8 -10 1 360.79 352.32 29.09 o -7 -10 1 11.86 2.31 7.26 o -6 -10 1 962.49 946.17 39.17 o -5 -10 1 155.31 178.49 21.07 o -4 -10 1 467.55 437.08 32.24 o -3 -10 1 35.19 38.72 8.50 o -2 -10 1 93.65 76.38 20.21 o -1 -10 1 25.51 32.89 15.98 o 0 -10 1 131.45 118.44 13.55 o 1 -10 1 140.45 153.17 13.41 o 2 -10 1 165.35 178.08 14.08 o 3 -10 1 184.96 181.21 14.45 o 4 -10 1 1233.40 1315.20 70.35 o 5 -10 1 204.62 218.72 17.23 o 6 -10 1 139.33 153.49 22.06 o 7 -10 1 84.49 90.35 33.22 o 8 -10 1 12.41 6.42 7.24 o 9 -10 1 145.27 124.63 18.87 o -10 -9 1 70.82 69.10 14.01 o -9 -9 1 87.57 105.04 16.35 o -8 -9 1 33.67 54.69 12.63 o -7 -9 1 78.91 71.02 15.14 o -6 -9 1 631.53 605.48 27.73 o -5 -9 1 171.66 170.28 19.70 o -4 -9 1 679.97 725.00 43.08 o -3 -9 1 146.67 161.44 18.45 o -2 -9 1 25.51 31.68 7.19 o -1 -9 1 87.32 93.21 10.13 o 0 -9 1 37.72 56.28 10.72 o 1 -9 1 149.15 144.64 12.16 o 2 -9 1 67.24 57.99 8.60 o 3 -9 1 45.24 56.55 15.52 o 4 -9 1 282.53 278.55 17.84 o 5 -9 1 21.38 26.12 7.82 o 6 -9 1 66.89 62.64 9.63 o 7 -9 1 180.50 211.00 16.30 o 8 -9 1 37.73 21.86 19.56 o 9 -9 1 37.76 49.93 12.77 o 10 -9 1 27.53 21.53 9.18 o -11 -8 1 46.43 58.42 13.30 o -10 -8 1 164.40 155.27 18.87 o -9 -8 1 110.91 88.73 14.68 o -8 -8 1 51.45 47.18 11.56 o -7 -8 1 3.73 1.97 4.53 o -6 -8 1 68.86 67.17 8.89 o -5 -8 1 124.52 147.37 12.46 o -4 -8 1 126.79 137.55 16.26 o -3 -8 1 98.17 93.11 13.25 o -2 -8 1 358.35 373.07 26.13 o -1 -8 1 151.45 157.06 13.78 o 0 -8 1 2406.11 2495.03 78.25 o 1 -8 1 409.23 464.77 46.91 o 2 -8 1 425.36 452.38 32.09 o 3 -8 1 898.57 955.62 35.78 o 4 -8 1 49.41 52.21 19.02 o 5 -8 1 27.30 27.85 7.39 o 6 -8 1 495.53 506.46 24.16 o 7 -8 1 166.91 142.89 13.13 o 8 -8 1 133.59 135.07 13.35 o 9 -8 1 374.66 351.20 43.25 o 10 -8 1 76.40 77.73 14.50 o -11 -7 1 32.10 34.87 10.96 o -10 -7 1 94.88 95.44 14.73 o -9 -7 1 10.02 23.29 8.58 o -8 -7 1 486.16 458.19 31.64 o -7 -7 1 88.21 96.96 10.42 o -6 -7 1 520.06 538.69 23.68 o -5 -7 1 362.00 345.23 47.94 o -4 -7 1 414.42 384.21 26.41 o -3 -7 1 353.88 352.07 23.98 o -2 -7 1 1743.20 1678.16 78.28 o -1 -7 1 551.70 554.53 23.75 o 0 -7 1 167.81 164.20 25.33 o 1 -7 1 343.84 366.38 11.69 o 2 -7 1 561.19 623.50 44.98 o 3 -7 1 98.56 103.30 13.81 o 4 -7 1 880.96 828.13 33.66 o 5 -7 1 382.05 350.55 18.56 o 6 -7 1 230.33 205.98 14.40 o 7 -7 1 86.33 77.22 10.11 o 8 -7 1 126.51 146.37 26.72 o 9 -7 1 121.99 104.60 12.03 o 10 -7 1 125.39 126.38 16.63 o 11 -7 1 71.62 77.96 13.88 o -11 -6 1 26.86 29.16 10.22 o -10 -6 1 8.58 1.32 5.99 o -9 -6 1 11.15 19.36 7.72 o -8 -6 1 285.13 322.42 17.52 o -7 -6 1 13.40 14.48 5.62 o -6 -6 1 448.02 471.31 34.06 o -5 -6 1 0.49 4.12 3.85 o -4 -6 1 2432.95 2502.50 106.66 o -3 -6 1 1735.67 1722.14 78.86 o -2 -6 1 113.35 132.30 13.00 o -1 -6 1 122.38 157.12 14.34 o 0 -6 1 551.63 572.26 57.84 o 1 -6 1 2294.25 2441.79 57.20 o 2 -6 1 1330.50 1339.41 44.12 o 3 -6 1 49.16 60.59 10.18 o 4 -6 1 386.27 395.72 18.56 o 5 -6 1 19.45 32.81 6.31 o 6 -6 1 115.44 132.20 11.40 o 7 -6 1 953.56 853.16 41.66 o 8 -6 1 80.31 61.63 9.26 o 9 -6 1 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