#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:46:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/14/2241477.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_2241477 _cell_angle_alpha 90.000 _cell_angle_beta 105.239 _cell_angle_gamma 90.000 _cell_length_a 16.5643 _cell_length_b 6.3581 _cell_length_c 15.9619 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file bg2578Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NC2 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.16 _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, -y, -z' 'x, -y, 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 3 0 0 2848.04 2906.46 62.45 o 4 0 0 3238.56 3219.68 69.04 o 5 0 0 3013.56 3175.23 69.04 o 6 0 0 21249.58 21966.69 528.25 o 7 0 0 2298.48 1951.55 64.64 o 8 0 0 898.59 989.76 41.00 o 9 0 0 1679.01 1906.47 65.98 o 10 0 0 11889.99 12372.02 370.58 o 11 0 0 1130.64 1157.34 50.64 o 12 0 0 105.36 51.86 23.65 o 13 0 0 1053.83 1205.54 56.32 o 14 0 0 473.36 517.96 38.32 o 15 0 0 280.91 251.37 38.32 o 16 0 0 6.96 -6.98 32.64 o 17 0 0 13.48 6.86 35.65 o 18 0 0 124.90 99.73 39.92 o 19 0 0 97.37 122.43 46.29 o 20 0 0 19.04 42.83 45.26 o 21 0 0 88.71 120.65 72.58 o 0 1 0 1537.06 1034.47 29.80 o 1 1 0 3047.52 2585.05 42.36 o 2 1 0 2133.05 2083.23 33.72 o 3 1 0 148.80 106.13 4.31 o 4 1 0 14874.09 15058.52 213.88 o 5 1 0 31867.62 32433.23 508.66 o 6 1 0 96.14 90.69 7.56 o 7 1 0 208.90 215.03 12.67 o 8 1 0 600.37 714.14 20.64 o 9 1 0 744.23 743.69 25.03 o 10 1 0 283.70 244.09 16.90 o 11 1 0 13.58 30.98 14.94 o 12 1 0 0.34 18.05 16.58 o 13 1 0 69.23 63.00 19.01 o 14 1 0 47.72 52.46 20.83 o 15 1 0 438.55 442.42 28.33 o 16 1 0 172.72 169.10 25.42 o 17 1 0 123.84 149.69 29.58 o 18 1 0 30.84 28.77 27.01 o 19 1 0 37.21 35.77 36.61 o 20 1 0 0.97 -31.45 37.45 o 21 1 0 19.95 -3.98 40.73 o 0 2 0 15088.09 14478.34 263.54 o 1 2 0 18.56 17.91 2.98 o 2 2 0 6.57 2.82 3.93 o 3 2 0 3395.24 3027.32 58.83 o 4 2 0 16866.71 16973.67 298.84 o 5 2 0 14.15 10.38 4.88 o 6 2 0 17825.61 18455.83 358.49 o 7 2 0 3177.86 3091.62 64.65 o 8 2 0 879.95 912.33 25.45 o 9 2 0 834.38 800.15 24.92 o 10 2 0 632.29 613.88 24.24 o 11 2 0 435.84 433.30 22.83 o 12 2 0 138.98 169.33 18.41 o 13 2 0 1425.99 1488.10 45.59 o 14 2 0 526.01 548.83 29.79 o 15 2 0 229.96 208.28 24.76 o 16 2 0 3.56 14.61 30.61 o 17 2 0 1.18 17.18 34.36 o 18 2 0 142.70 173.52 37.28 o 19 2 0 0.26 -36.96 36.96 o 20 2 0 4.76 -37.81 43.17 o 0 3 0 2669.19 3021.99 74.74 o 1 3 0 19959.52 20205.18 300.30 o 2 3 0 6557.03 6464.38 105.34 o 3 3 0 43.23 50.04 6.35 o 4 3 0 503.67 510.82 16.65 o 5 3 0 7432.85 7358.66 165.76 o 6 3 0 164.89 144.92 12.51 o 7 3 0 37.50 34.03 7.37 o 8 3 0 4433.58 4412.72 113.06 o 9 3 0 2899.10 2823.35 176.52 o 10 3 0 15.18 21.19 18.23 o 11 3 0 544.29 574.27 26.17 o 12 3 0 1.61 24.89 16.37 o 13 3 0 1263.95 1228.13 48.89 o 14 3 0 2.43 -17.12 25.97 o 15 3 0 109.62 98.88 30.04 o 16 3 0 163.28 163.39 33.99 o 17 3 0 10.20 10.24 33.81 o 18 3 0 109.54 163.60 39.04 o 19 3 0 17.33 -5.33 38.02 o 0 4 0 178.04 152.21 9.85 o 1 4 0 22.52 34.19 6.66 o 2 4 0 349.76 320.56 11.25 o 3 4 0 2022.17 2277.01 40.99 o 4 4 0 235.68 252.10 13.58 o 5 4 0 1559.69 1619.34 41.61 o 6 4 0 41.30 51.76 11.59 o 7 4 0 405.87 407.21 29.25 o 8 4 0 707.39 652.25 29.52 o 9 4 0 151.83 146.10 18.88 o 10 4 0 149.24 157.36 21.57 o 11 4 0 147.14 122.82 22.50 o 12 4 0 87.56 91.78 25.00 o 13 4 0 19.54 17.58 24.81 o 14 4 0 2.08 2.01 27.99 o 15 4 0 79.47 61.10 30.36 o 16 4 0 2.47 -3.74 33.05 o 17 4 0 219.85 219.60 37.70 o 18 4 0 41.24 39.57 36.76 o 0 5 0 674.87 782.82 32.07 o 1 5 0 1076.84 1018.13 26.38 o 2 5 0 1032.53 981.50 25.68 o 3 5 0 1672.77 1481.04 31.35 o 4 5 0 27.55 -7.34 10.08 o 5 5 0 3383.94 3283.25 81.26 o 6 5 0 2.29 -11.42 11.42 o 7 5 0 12.42 -12.37 12.37 o 8 5 0 198.86 207.92 24.38 o 9 5 0 171.26 151.81 18.51 o 10 5 0 333.13 384.92 39.55 o 11 5 0 233.45 219.04 30.30 o 12 5 0 123.46 139.08 25.94 o 13 5 0 15.81 3.33 26.45 o 14 5 0 26.09 -10.51 28.05 o 15 5 0 149.40 177.77 41.41 o 16 5 0 26.81 27.10 34.18 o 17 5 0 29.88 15.02 37.88 o 0 6 0 617.74 693.06 46.68 o 1 6 0 490.87 570.96 28.83 o 2 6 0 38.85 47.89 16.40 o 3 6 0 1045.22 998.26 47.60 o 4 6 0 14.75 3.03 18.31 o 5 6 0 26.67 13.89 22.72 o 6 6 0 113.05 92.83 19.54 o 7 6 0 209.87 207.15 20.70 o 8 6 0 3.33 12.89 18.65 o 9 6 0 212.38 218.29 22.89 o 10 6 0 145.66 172.55 23.85 o 11 6 0 50.84 73.95 31.20 o 12 6 0 14.43 31.75 27.90 o 13 6 0 1.15 -0.92 30.16 o 14 6 0 86.51 64.14 34.30 o 15 6 0 21.86 -7.24 35.70 o 0 7 0 162.48 244.37 31.65 o 1 7 0 154.63 150.21 21.62 o 2 7 0 20.77 44.43 20.44 o 3 7 0 20.32 14.75 20.43 o 4 7 0 56.91 65.24 21.37 o 5 7 0 33.05 31.15 36.37 o 6 7 0 83.45 108.42 40.22 o 7 7 0 34.45 26.39 39.99 o 8 7 0 4.03 -37.70 60.33 o 9 7 0 206.91 171.55 68.81 o 10 7 0 7.31 -32.05 70.69 o 11 7 0 13.80 -32.99 65.04 o 12 7 0 1.14 -76.35 76.35 o 0 8 0 8.41 -32.32 32.32 o 1 8 0 26.76 -1.07 23.33 o 2 8 0 2.59 -17.58 32.02 o 3 8 0 74.94 71.12 39.92 o 4 8 0 39.67 25.45 49.96 o 5 8 0 11.55 14.14 53.73 o 6 8 0 14.26 -6.60 60.33 o 7 8 0 47.83 84.83 65.04 o -21 1 1 72.58 40.04 41.97 o -20 1 1 8.38 15.12 38.77 o -19 1 1 6.19 -4.11 35.91 o -18 1 1 246.94 278.81 30.15 o -17 1 1 250.60 319.05 29.09 o -16 1 1 174.63 196.73 25.28 o -15 1 1 609.03 638.75 34.07 o -14 1 1 1048.98 1155.48 41.68 o -13 1 1 28.22 21.91 17.73 o -12 1 1 7.28 12.91 16.40 o -11 1 1 6958.98 7228.84 156.79 o -10 1 1 2138.47 2186.48 53.18 o -9 1 1 473.17 601.50 22.57 o -8 1 1 3964.26 4002.89 78.66 o -7 1 1 1108.94 1078.11 25.09 o -6 1 1 7299.90 7362.61 139.10 o -5 1 1 10729.95 10734.33 158.67 o -4 1 1 1136.20 1152.71 18.73 o -3 1 1 24295.87 23491.22 368.75 o -2 1 1 3648.70 3854.95 63.18 o -1 1 1 4084.90 3519.50 64.64 o 0 1 1 26197.01 19559.54 536.48 o 1 1 1 143.34 140.07 4.61 o 2 1 1 2428.02 2468.65 65.64 o 3 1 1 40637.23 39404.36 656.12 o 4 1 1 26741.11 25619.96 413.43 o 5 1 1 767.31 861.68 19.12 o 6 1 1 1019.12 1080.34 26.17 o 7 1 1 13004.41 12877.97 252.86 o 8 1 1 2144.82 2084.19 49.87 o 9 1 1 573.02 546.92 23.02 o 10 1 1 4594.43 4641.32 103.33 o 11 1 1 1623.64 1564.95 43.75 o 12 1 1 169.35 117.49 18.82 o 13 1 1 1465.70 1605.45 48.00 o 14 1 1 177.19 172.64 22.37 o 15 1 1 15.40 3.48 22.03 o 16 1 1 120.80 161.94 27.63 o 17 1 1 616.41 723.01 39.01 o 18 1 1 125.75 124.37 30.37 o 19 1 1 32.13 12.81 37.89 o 20 1 1 1.50 -27.57 38.20 o -20 2 1 24.12 17.99 40.04 o -19 2 1 69.50 91.71 36.51 o -18 2 1 5.09 -17.04 37.79 o -17 2 1 37.25 42.25 33.12 o -16 2 1 654.76 725.14 43.11 o -15 2 1 144.16 134.93 22.48 o -14 2 1 73.06 80.07 19.39 o -13 2 1 71.71 70.66 18.13 o -12 2 1 991.15 1010.23 34.25 o -11 2 1 251.78 239.70 17.87 o -10 2 1 2428.49 2423.34 58.13 o -9 2 1 1412.39 1441.97 32.14 o -8 2 1 150.34 156.72 9.84 o -7 2 1 1103.23 1257.37 26.83 o -6 2 1 4191.20 4719.37 85.72 o -5 2 1 7343.82 7748.30 138.15 o -4 2 1 915.12 1036.49 24.00 o -3 2 1 688.82 765.83 16.05 o -2 2 1 783.71 839.47 22.51 o -1 2 1 12503.82 12942.38 192.86 o 0 2 1 1248.48 1308.43 20.90 o 1 2 1 2046.82 2113.03 31.33 o 2 2 1 15930.35 16083.82 314.71 o 3 2 1 4953.90 5132.80 97.59 o 4 2 1 142.75 154.86 6.87 o 5 2 1 5545.02 5674.56 113.03 o 6 2 1 2694.60 2886.93 60.41 o 7 2 1 954.03 1004.64 26.67 o 8 2 1 7128.35 7454.29 149.01 o 9 2 1 1385.26 1337.64 34.89 o 10 2 1 121.17 98.22 15.15 o 11 2 1 1051.88 1148.21 37.12 o 12 2 1 2436.94 2720.80 67.71 o 13 2 1 39.19 22.12 19.53 o 14 2 1 21.87 2.89 20.59 o 15 2 1 176.65 200.01 25.76 o 16 2 1 1.21 2.03 30.09 o 17 2 1 28.62 -18.43 31.70 o 18 2 1 198.60 195.71 37.64 o 19 2 1 10.88 -3.32 36.89 o 20 2 1 5.22 -29.01 39.40 o -20 3 1 31.27 21.21 38.75 o -19 3 1 1.21 32.69 38.57 o -18 3 1 83.72 86.54 36.44 o -17 3 1 1.23 -9.94 31.63 o -16 3 1 165.37 217.18 33.67 o -15 3 1 82.01 70.06 29.62 o -14 3 1 142.23 148.56 27.68 o -13 3 1 175.41 181.82 25.82 o -12 3 1 13.83 32.96 15.34 o -11 3 1 622.12 646.42 26.76 o -10 3 1 2484.33 2546.74 73.08 o -9 3 1 596.03 617.99 31.19 o -8 3 1 8.46 14.56 6.96 o -7 3 1 170.06 179.47 13.10 o -6 3 1 2539.74 2479.50 60.52 o -5 3 1 607.27 592.53 20.43 o -4 3 1 1546.69 1717.47 33.74 o -3 3 1 43.48 62.21 5.88 o -2 3 1 1854.69 2036.87 35.58 o -1 3 1 3463.50 3697.30 61.43 o 0 3 1 1012.23 826.24 17.84 o 1 3 1 8.01 8.74 7.51 o 2 3 1 493.36 556.13 12.19 o 3 3 1 331.65 277.84 18.10 o 4 3 1 3974.18 3741.34 58.84 o 5 3 1 15.21 12.45 5.33 o 6 3 1 469.77 580.61 27.23 o 7 3 1 240.19 189.04 20.96 o 8 3 1 1.01 -1.78 10.86 o 9 3 1 383.05 343.01 18.77 o 10 3 1 923.78 854.77 30.31 o 11 3 1 239.85 216.57 18.33 o 12 3 1 411.75 464.69 25.35 o 13 3 1 107.48 103.70 26.31 o 14 3 1 51.34 59.94 26.47 o 15 3 1 25.67 16.38 28.51 o 16 3 1 79.02 79.96 33.61 o 17 3 1 141.65 103.51 35.85 o 18 3 1 0.77 10.77 37.45 o 19 3 1 5.10 -20.98 39.46 o -19 4 1 29.34 0.09 57.03 o -18 4 1 0.19 -35.84 35.84 o -17 4 1 0.80 -12.95 34.97 o -16 4 1 538.15 592.13 41.06 o -15 4 1 7.00 -15.51 28.61 o -14 4 1 13.69 31.21 27.14 o -13 4 1 589.94 664.83 39.08 o -12 4 1 40.71 49.28 23.51 o -11 4 1 325.68 327.37 24.94 o -10 4 1 254.24 283.48 22.62 o -9 4 1 508.12 507.47 27.15 o -8 4 1 17.63 20.32 14.62 o -7 4 1 229.14 189.49 15.18 o -6 4 1 999.36 1034.04 39.02 o -5 4 1 2016.24 1950.12 47.48 o -4 4 1 100.31 81.00 9.54 o -3 4 1 715.64 796.05 18.06 o -2 4 1 343.10 370.99 12.18 o -1 4 1 6851.71 6684.20 110.08 o 0 4 1 63.21 88.30 8.11 o 1 4 1 1298.75 1276.36 27.50 o 2 4 1 3849.70 3963.60 67.00 o 3 4 1 1660.05 1700.93 32.87 o 4 4 1 173.10 204.25 11.76 o 5 4 1 7135.78 6566.50 171.37 o 6 4 1 1071.03 1103.08 36.41 o 7 4 1 16.12 8.87 13.19 o 8 4 1 2858.57 2870.62 68.20 o 9 4 1 1770.15 1917.21 60.14 o 10 4 1 42.75 27.64 20.69 o 11 4 1 92.42 63.34 22.14 o 12 4 1 936.20 997.56 46.89 o 13 4 1 5.29 2.27 26.49 o 14 4 1 111.90 83.56 28.87 o 15 4 1 296.03 283.86 35.47 o 16 4 1 7.80 -1.64 33.42 o 17 4 1 17.56 -19.50 35.90 o 18 4 1 125.71 159.87 41.81 o -17 5 1 41.10 21.93 34.80 o -16 5 1 20.66 22.16 32.10 o -15 5 1 5.01 -23.86 29.13 o -14 5 1 263.31 286.38 31.01 o -13 5 1 2.05 -7.93 24.32 o -12 5 1 33.60 29.36 22.68 o -11 5 1 237.65 234.52 24.72 o -10 5 1 161.37 223.71 22.07 o -9 5 1 17.77 7.50 16.33 o -8 5 1 657.39 710.93 30.61 o -7 5 1 148.65 96.77 16.18 o -6 5 1 3.95 5.41 9.03 o -5 5 1 132.46 123.15 11.25 o -4 5 1 186.05 167.11 12.72 o -3 5 1 611.12 620.26 21.22 o -2 5 1 2.78 6.83 9.66 o -1 5 1 136.43 157.91 10.67 o 0 5 1 151.66 145.02 11.00 o 1 5 1 630.93 760.88 22.49 o 2 5 1 1.61 15.16 9.82 o 3 5 1 1980.75 2031.41 40.31 o 4 5 1 16.82 14.03 11.14 o 5 5 1 293.93 301.61 26.84 o 6 5 1 446.60 505.64 51.65 o 7 5 1 244.88 233.72 19.52 o 8 5 1 44.34 54.61 17.73 o 9 5 1 48.40 30.18 18.77 o 10 5 1 219.21 226.51 23.35 o 11 5 1 3.29 1.42 25.66 o 12 5 1 185.11 226.30 28.45 o 13 5 1 53.23 38.37 27.59 o 14 5 1 0.10 -7.41 29.39 o 15 5 1 90.27 66.17 32.74 o 16 5 1 16.83 -4.54 34.00 o -15 6 1 19.90 20.94 35.80 o -14 6 1 5.83 10.44 31.28 o -13 6 1 0.91 -14.13 34.88 o -12 6 1 5.04 1.01 23.83 o -11 6 1 338.44 360.51 32.76 o -10 6 1 192.82 242.64 23.05 o -9 6 1 15.22 -9.91 26.99 o -8 6 1 46.71 73.11 15.58 o -7 6 1 0.04 8.98 18.78 o -6 6 1 0.58 22.18 13.07 o -5 6 1 586.17 542.63 51.47 o -4 6 1 5.52 19.87 16.67 o -3 6 1 10.16 39.07 15.51 o -2 6 1 117.53 151.52 17.32 o -1 6 1 429.44 372.85 23.81 o 0 6 1 0.97 20.84 16.22 o 1 6 1 11.45 17.96 16.49 o 2 6 1 252.33 259.28 20.43 o 3 6 1 0.45 35.71 18.19 o 4 6 1 1.59 -2.94 19.32 o 5 6 1 225.97 176.31 24.89 o 6 6 1 63.25 14.17 21.87 o 7 6 1 43.41 72.00 22.32 o 8 6 1 50.02 29.43 21.70 o 9 6 1 111.03 137.56 23.69 o 10 6 1 3.19 7.83 22.87 o 11 6 1 1.65 -14.69 43.36 o 12 6 1 142.22 177.80 33.17 o 13 6 1 20.42 4.16 33.46 o 14 6 1 7.68 8.04 34.76 o -12 7 1 52.81 -7.54 69.75 o -11 7 1 10.79 -6.60 73.52 o -10 7 1 0.90 -36.76 68.81 o -9 7 1 10.11 -3.12 44.60 o -8 7 1 74.55 75.26 41.60 o -7 7 1 1.86 8.46 40.79 o -6 7 1 45.71 44.53 39.17 o -5 7 1 4.41 -17.02 37.80 o -4 7 1 26.77 36.57 35.70 o -3 7 1 71.70 49.66 20.03 o -2 7 1 9.59 -3.54 18.38 o -1 7 1 25.53 39.84 19.39 o 0 7 1 264.43 254.70 23.28 o 1 7 1 31.83 74.08 21.02 o 2 7 1 5.24 21.05 21.33 o 3 7 1 37.55 45.21 22.01 o 4 7 1 239.35 184.97 25.29 o 5 7 1 11.70 -23.80 23.80 o 6 7 1 137.37 138.16 24.93 o 7 7 1 92.12 46.19 59.38 o 8 7 1 70.46 1.89 60.33 o 9 7 1 40.28 9.43 65.98 o 10 7 1 167.87 119.71 72.58 o 11 7 1 11.08 -73.52 73.52 o -7 8 1 24.72 -25.45 60.33 o -6 8 1 17.77 -33.93 57.50 o -5 8 1 83.45 74.94 43.46 o -4 8 1 29.62 42.73 41.22 o -3 8 1 0.53 -20.66 38.25 o -2 8 1 34.32 28.41 36.68 o -1 8 1 13.29 -9.67 30.14 o 0 8 1 66.66 54.07 23.35 o 1 8 1 55.59 54.53 24.51 o 2 8 1 86.55 96.39 33.35 o 3 8 1 1.27 0.56 39.05 o 4 8 1 50.62 50.90 52.79 o 5 8 1 19.30 -8.48 52.79 o 6 8 1 0.30 -44.30 57.50 o -21 0 2 218.96 270.53 74.47 o -20 0 2 3.33 6.66 43.03 o -19 0 2 42.12 30.27 39.32 o -18 0 2 5.33 17.29 37.23 o -17 0 2 697.99 838.90 61.52 o -16 0 2 660.98 611.61 44.64 o -15 0 2 1239.35 1335.04 65.59 o -14 0 2 3284.51 3549.75 119.64 o -13 0 2 3206.19 3514.68 117.31 o -12 0 2 217.68 237.39 37.23 o -11 0 2 9932.09 9825.19 296.60 o -10 0 2 108.74 90.30 20.32 o -9 0 2 286.67 326.14 24.99 o -8 0 2 13189.62 12998.12 386.25 o -7 0 2 6473.43 6542.02 160.72 o -6 0 2 5673.35 5836.94 143.31 o -5 0 2 18840.21 18287.58 380.69 o -4 0 2 39512.60 38150.64 790.60 o -3 0 2 12289.89 12414.98 258.74 o -2 0 2 127.13 116.83 5.40 o 0 0 2 2076.40 1074.26 173.91 o 1 0 2 10129.00 9541.06 553.32 o 2 0 2 1012.65 985.99 25.38 o 3 0 2 2348.56 2635.32 71.16 o 4 0 2 4840.42 5028.32 150.97 o 5 0 2 5.37 7.60 16.50 o 6 0 2 4159.69 3786.72 117.63 o 7 0 2 15019.53 14886.95 442.23 o 8 0 2 4238.61 4045.06 127.28 o 9 0 2 4.04 -6.10 18.32 o 10 0 2 3456.38 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