#------------------------------------------------------------------------------ #$Date: 2018-12-12 05:37:14 +0200 (Wed, 12 Dec 2018) $ #$Revision: 212549 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242782.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2242782 _cell_angle_alpha 90.000 _cell_angle_beta 106.965 _cell_angle_gamma 90.000 _cell_length_a 44.4837 _cell_length_b 4.7293 _cell_length_c 18.3432 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8092 _cod_data_source_file vm2214Isup2.hkl _cod_data_source_block I _shelx_title ' JTM656_0m_4a_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.56 _shelx_f_squared_multiplier 1.000 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' '-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 2 0 0 12647.55 9426.65 361.81 o 4 0 0 3021.04 3407.24 94.49 o 6 0 0 35961.87 33557.30 911.44 o 8 0 0 22021.20 21857.24 594.57 o 10 0 0 123.32 115.23 12.67 o 12 0 0 80.31 93.33 13.83 o 14 0 0 4264.51 3968.39 114.07 o 16 0 0 6082.44 5919.17 168.23 o 18 0 0 2304.21 2369.05 76.05 o 20 0 0 1297.85 1337.78 54.16 o 22 0 0 6866.01 6769.53 198.19 o 24 0 0 2220.21 2077.53 86.42 o 26 0 0 184.27 177.45 26.50 o 28 0 0 858.17 865.35 43.79 o 30 0 0 1050.23 1038.19 48.39 o 32 0 0 1233.30 1163.78 46.09 o 34 0 0 116.29 125.60 25.35 o 36 0 0 1066.08 1134.98 55.31 o 38 0 0 477.63 493.17 43.79 o 40 0 0 758.66 836.54 46.09 o 42 0 0 2608.17 2984.36 84.12 o 44 0 0 393.13 411.36 33.42 o 46 0 0 271.11 278.85 29.96 o 48 0 0 22.67 24.20 13.83 o 50 0 0 500.33 474.73 24.20 o 52 0 0 530.96 495.47 25.35 o 1 1 0 2965.75 2903.72 61.11 o 3 1 0 46.89 28.71 8.72 o 5 1 0 3856.47 4145.76 338.76 o 7 1 0 100785.41 97564.88 8189.12 o 9 1 0 10250.09 10559.37 498.35 o 11 1 0 4675.15 4378.52 668.31 o 13 1 0 6934.38 7277.91 418.27 o 15 1 0 2222.48 2554.88 130.21 o 17 1 0 411.91 408.32 28.52 o 19 1 0 251.52 266.98 33.38 o 21 1 0 24.67 60.35 25.92 o 23 1 0 273.22 321.40 53.14 o 25 1 0 831.83 821.44 43.13 o 27 1 0 595.65 604.18 47.82 o 29 1 0 375.60 355.05 29.33 o 31 1 0 221.12 229.76 23.53 o 33 1 0 1930.85 1934.11 65.68 o 35 1 0 1785.52 1758.08 41.25 o 37 1 0 232.34 300.54 54.73 o 39 1 0 136.75 148.15 20.74 o 41 1 0 1.50 19.08 16.69 o 43 1 0 0.89 18.96 13.28 o 45 1 0 1026.87 993.92 28.38 o 47 1 0 16.51 27.37 11.32 o 49 1 0 79.90 85.98 11.79 o 51 1 0 3.52 2.57 9.77 o 0 2 0 1339.23 1473.74 48.39 o 2 2 0 396.14 385.86 21.82 o 4 2 0 25.84 17.36 12.67 o 6 2 0 280.88 291.37 27.08 o 8 2 0 92.68 110.23 14.24 o 10 2 0 4615.91 4891.75 142.30 o 12 2 0 503.57 465.55 24.84 o 14 2 0 256.40 324.48 26.74 o 16 2 0 1789.29 1805.35 159.59 o 18 2 0 1027.92 890.63 55.31 o 20 2 0 95.79 123.71 30.53 o 22 2 0 884.97 805.63 34.60 o 24 2 0 91.09 88.72 20.17 o 26 2 0 52.03 82.72 46.09 o 28 2 0 2132.80 2061.72 114.65 o 30 2 0 21.54 30.50 18.21 o 32 2 0 37.83 29.57 20.16 o 34 2 0 425.50 354.21 50.12 o 36 2 0 394.34 403.37 30.55 o 38 2 0 71.21 61.40 17.05 o 40 2 0 21.33 2.57 17.17 o 42 2 0 323.97 305.99 33.99 o 44 2 0 355.26 328.53 72.59 o 46 2 0 19.34 35.93 12.99 o 48 2 0 73.09 76.97 36.30 o 1 3 0 334.51 393.76 47.24 o 3 3 0 163.80 167.48 37.07 o 5 3 0 169.95 211.56 25.94 o 7 3 0 2155.72 2380.12 138.27 o 9 3 0 2194.88 2480.85 126.75 o 11 3 0 0.87 4.34 13.78 o 13 3 0 464.20 520.81 32.26 o 15 3 0 1300.24 1369.92 68.56 o 17 3 0 3033.48 3024.05 229.88 o 19 3 0 240.48 210.55 36.87 o 21 3 0 832.15 704.74 122.14 o 23 3 0 2276.75 2223.98 239.09 o 25 3 0 718.09 763.05 141.73 o 27 3 0 1086.81 1015.83 172.26 o 29 3 0 834.97 844.80 195.31 o 31 3 0 278.08 215.16 120.99 o 33 3 0 15.72 30.41 18.69 o 35 3 0 502.86 524.28 40.33 o 37 3 0 0.93 15.23 16.20 o 39 3 0 25.31 38.53 16.90 o 41 3 0 101.08 94.21 17.33 o 43 3 0 20.02 50.42 109.46 o 45 3 0 82.81 97.94 17.28 o 0 4 0 843.66 1075.06 64.53 o 2 4 0 164.97 77.78 55.31 o 4 4 0 28.04 231.46 152.10 o 6 4 0 44.68 135.84 37.45 o 8 4 0 0.23 25.96 17.04 o 10 4 0 7.85 25.23 17.86 o 12 4 0 6.44 14.25 15.23 o 14 4 0 85.49 95.35 25.35 o 16 4 0 204.64 193.29 25.22 o 18 4 0 2001.78 1793.34 1191.44 o 20 4 0 6.04 15.56 19.35 o 22 4 0 146.14 235.06 42.63 o 24 4 0 273.82 248.62 177.45 o 26 4 0 33.45 13.36 21.18 o 28 4 0 0.02 1.15 21.89 o 30 4 0 7.78 2.30 20.74 o 32 4 0 32.19 167.08 62.22 o 34 4 0 0.15 0.00 19.59 o 36 4 0 106.06 132.51 28.81 o 38 4 0 53.33 144.03 26.50 o 1 5 0 11.16 13.83 18.44 o 3 5 0 122.45 139.37 20.76 o 5 5 0 202.49 178.05 56.46 o 7 5 0 7.49 29.37 14.24 o 9 5 0 154.01 229.47 38.60 o 11 5 0 367.79 397.53 41.48 o 13 5 0 160.65 159.01 34.57 o 15 5 0 103.59 123.29 33.42 o 17 5 0 134.40 107.16 32.26 o 19 5 0 31.66 21.89 19.59 o 21 5 0 0.06 5.76 19.59 o 23 5 0 3.15 2.30 18.44 o 25 5 0 4.41 42.63 19.59 o 27 5 0 350.63 360.66 31.11 o -51 1 1 8.09 11.85 9.97 o -49 1 1 12.94 32.53 16.71 o -47 1 1 124.00 147.58 16.88 o -45 1 1 2436.16 2427.02 103.13 o -43 1 1 42.68 46.36 15.75 o -41 1 1 0.17 20.44 15.42 o -39 1 1 313.01 300.54 26.56 o -37 1 1 470.94 458.65 40.33 o -35 1 1 2869.00 2856.97 110.04 o -33 1 1 1189.85 1219.47 35.70 o -31 1 1 275.11 292.94 31.11 o -29 1 1 5.15 15.98 17.90 o -27 1 1 8.24 38.44 21.89 o -25 1 1 516.62 527.83 84.69 o -23 1 1 408.33 411.71 64.77 o -21 1 1 262.21 322.81 38.46 o -19 1 1 199.82 267.00 31.30 o -17 1 1 3444.25 3846.35 155.56 o -15 1 1 8683.12 9414.52 423.46 o -13 1 1 703.16 766.74 53.00 o -11 1 1 42935.68 43959.82 2528.06 o -9 1 1 71399.77 69414.77 2108.06 o -7 1 1 11898.25 11845.77 425.18 o -5 1 1 779.77 785.15 69.71 o -3 1 1 19686.92 20787.72 1764.11 o -1 1 1 9830.59 10038.37 407.32 o 1 1 1 94.89 106.32 12.22 o 3 1 1 9115.82 9090.57 392.92 o 5 1 1 49124.50 48852.64 3347.32 o 7 1 1 5446.60 5957.71 437.86 o 9 1 1 5638.87 5832.82 309.96 o 11 1 1 11445.58 12342.60 891.27 o 13 1 1 299.80 347.98 20.76 o 15 1 1 167.36 183.93 22.40 o 17 1 1 89.48 73.74 16.69 o 19 1 1 0.14 23.63 24.05 o 21 1 1 2583.17 2674.63 140.00 o 23 1 1 4305.31 4480.41 155.56 o 25 1 1 56.75 25.39 20.23 o 27 1 1 1766.16 1670.78 66.83 o 29 1 1 1047.61 990.08 42.06 o 31 1 1 615.50 598.74 52.43 o 33 1 1 211.01 260.63 27.08 o 35 1 1 3626.86 3637.65 171.11 o 37 1 1 150.60 149.75 28.23 o 39 1 1 647.08 600.04 28.03 o 41 1 1 16.07 24.77 14.67 o 43 1 1 460.24 469.18 23.94 o 45 1 1 72.60 109.93 46.67 o 47 1 1 469.90 520.69 23.05 o 49 1 1 344.13 338.57 17.87 o 51 1 1 43.05 22.93 16.71 o -50 2 1 100.09 139.56 39.75 o -48 2 1 69.84 60.59 12.73 o -46 2 1 78.74 80.16 13.83 o -44 2 1 105.13 121.20 18.74 o -42 2 1 4.97 8.89 14.24 o -40 2 1 19.42 21.32 16.30 o -38 2 1 86.81 88.26 18.32 o -36 2 1 1280.93 1196.54 100.25 o -34 2 1 599.59 555.71 33.99 o -32 2 1 652.19 657.35 32.81 o -30 2 1 415.91 454.30 36.30 o -28 2 1 6132.82 5622.37 398.68 o -26 2 1 468.44 462.93 31.56 o -24 2 1 2.17 16.34 17.70 o -22 2 1 2942.98 2797.79 146.34 o -20 2 1 497.74 489.90 37.57 o -18 2 1 4906.30 5095.49 114.80 o -16 2 1 7155.16 7562.92 157.09 o -14 2 1 190.92 191.94 30.53 o -12 2 1 1093.42 1102.35 46.09 o -10 2 1 15928.01 16808.12 294.98 o -8 2 1 1281.59 1358.11 38.60 o -6 2 1 171.95 188.02 19.85 o -4 2 1 2926.26 3052.47 63.67 o -2 2 1 3792.76 4117.80 81.67 o 0 2 1 171.86 187.82 19.10 o 2 2 1 316.26 338.44 21.30 o 4 2 1 15.08 30.11 12.45 o 6 2 1 535.37 590.02 25.73 o 8 2 1 990.70 881.59 35.72 o 10 2 1 1544.53 1667.41 46.67 o 12 2 1 3136.56 3103.43 61.11 o 14 2 1 3536.70 3470.25 101.40 o 16 2 1 1823.99 1915.08 54.07 o 18 2 1 384.37 489.89 90.45 o 20 2 1 346.20 352.70 53.00 o 22 2 1 1216.05 1109.35 107.16 o 24 2 1 73.74 57.24 19.65 o 26 2 1 2666.69 2532.09 262.14 o 28 2 1 277.84 286.46 28.49 o 30 2 1 936.91 895.34 66.83 o 32 2 1 2765.44 2533.81 303.62 o 34 2 1 62.67 74.43 39.18 o 36 2 1 656.87 646.66 36.82 o 38 2 1 222.01 192.91 29.58 o 40 2 1 90.22 101.29 30.53 o 42 2 1 154.67 156.69 86.42 o 44 2 1 19.06 23.32 14.98 o 46 2 1 20.65 14.79 11.69 o 48 2 1 50.12 80.30 15.56 o -45 3 1 46.90 41.80 24.20 o -43 3 1 25.94 18.89 16.71 o -41 3 1 183.08 195.34 51.85 o -39 3 1 34.57 59.34 24.20 o -37 3 1 78.26 89.90 18.52 o -35 3 1 11.76 38.90 17.86 o -33 3 1 65.66 83.84 26.50 o -31 3 1 21.12 5.40 19.50 o -29 3 1 784.39 821.74 161.89 o -27 3 1 1510.26 1516.32 275.97 o -25 3 1 442.66 426.13 48.97 o -23 3 1 162.27 146.42 22.15 o -21 3 1 1178.03 1052.62 111.77 o -19 3 1 473.67 500.94 96.79 o -17 3 1 2950.69 3078.67 256.38 o -15 3 1 104.73 160.80 31.69 o -13 3 1 150.06 188.35 21.14 o -11 3 1 16.20 28.16 13.57 o -9 3 1 38.59 53.69 15.06 o -7 3 1 312.37 334.07 27.21 o -5 3 1 1696.97 1876.26 55.33 o -3 3 1 377.09 492.09 44.83 o -1 3 1 33.05 135.70 40.13 o 1 3 1 18.52 0.00 45.17 o 3 3 1 1403.42 1739.44 62.52 o 5 3 1 25.23 20.34 20.14 o 7 3 1 0.14 3.11 14.93 o 9 3 1 166.61 221.44 24.77 o 11 3 1 149.31 151.83 18.74 o 13 3 1 213.64 212.10 22.81 o 15 3 1 445.56 472.89 26.47 o 17 3 1 518.54 518.70 28.48 o 19 3 1 807.69 828.48 58.77 o 21 3 1 158.19 93.15 75.47 o 23 3 1 0.10 23.37 22.64 o 25 3 1 4568.87 4944.35 145.18 o 27 3 1 363.85 318.31 117.53 o 29 3 1 204.74 233.93 36.19 o 31 3 1 245.21 160.04 73.74 o 33 3 1 34.00 46.28 20.41 o 35 3 1 4.21 21.14 19.68 o 37 3 1 283.33 292.83 30.64 o 39 3 1 162.95 150.59 20.76 o 41 3 1 8.21 35.60 57.61 o 43 3 1 83.01 119.84 18.44 o -38 4 1 114.50 175.14 28.81 o -36 4 1 19.79 11.52 17.28 o -34 4 1 52.76 41.48 18.44 o -32 4 1 174.45 183.21 31.11 o -30 4 1 31.17 26.61 20.74 o -28 4 1 3.27 7.05 18.50 o -26 4 1 44.64 21.03 19.01 o -24 4 1 57.00 26.26 19.50 o -22 4 1 196.30 240.42 53.58 o -20 4 1 97.17 147.33 27.29 o -18 4 1 2635.00 2640.70 299.59 o -16 4 1 10.70 37.99 15.06 o -14 4 1 71.62 100.23 31.69 o -12 4 1 272.93 254.96 24.60 o -10 4 1 13.61 14.53 16.90 o -8 4 1 426.87 366.45 43.79 o -6 4 1 332.09 478.91 232.76 o -4 4 1 52.19 274.17 102.55 o -2 4 1 11.77 15.21 36.64 o 0 4 1 7.43 82.62 38.27 o 2 4 1 763.35 890.20 43.58 o 4 4 1 123.95 199.29 41.46 o 6 4 1 26.54 30.09 25.43 o 8 4 1 590.07 658.40 141.73 o 10 4 1 783.98 942.55 48.39 o 12 4 1 129.60 90.43 60.49 o 14 4 1 71.62 102.16 53.00 o 16 4 1 112.33 84.55 20.17 o 18 4 1 3785.18 2727.39 2083.29 o 20 4 1 0.02 0.00 24.43 o 22 4 1 1158.09 1328.56 76.05 o 24 4 1 628.37 698.27 57.61 o 26 4 1 143.75 142.88 34.57 o 28 4 1 18.10 24.20 23.05 o 30 4 1 11.16 0.00 21.89 o 32 4 1 123.20 96.79 32.26 o 34 4 1 165.36 179.75 31.11 o 36 4 1 428.30 610.70 38.02 o -27 5 1 76.78 39.18 23.05 o -25 5 1 18.57 16.13 20.74 o -23 5 1 17.18 14.98 20.74 o -21 5 1 42.37 28.81 20.74 o -19 5 1 54.78 14.98 21.89 o -17 5 1 68.24 69.92 28.81 o -15 5 1 172.93 74.88 76.05 o -13 5 1 1130.01 871.51 596.87 o -11 5 1 790.87 793.89 175.72 o -9 5 1 312.99 300.33 25.93 o -7 5 1 833.74 895.20 29.30 o -5 5 1 0.00 13.97 14.40 o -3 5 1 0.41 5.94 13.43 o -1 5 1 84.36 99.06 63.95 o 1 5 1 83.93 49.79 29.38 o 3 5 1 15.01 14.02 14.60 o 5 5 1 206.27 222.20 127.90 o 7 5 1 696.19 764.16 92.76 o 9 5 1 10.56 28.88 17.90 o 11 5 1 35.19 15.76 18.50 o 13 5 1 112.96 75.50 33.42 o 15 5 1 56.79 88.72 23.05 o 17 5 1 117.65 130.21 31.11 o 19 5 1 23.47 32.26 19.59 o 21 5 1 35.95 26.50 18.44 o 23 5 1 38.18 46.09 18.44 o 25 5 1 41.98 43.79 18.44 o -52 0 2 765.38 662.55 26.50 o -50 0 2 419.18 467.82 24.20 o -48 0 2 195.17 183.21 25.35 o -46 0 2 2124.34 2140.90 63.37 o -44 0 2 512.55 690.20 41.48 o -42 0 2 1602.13 1789.46 63.37 o -40 0 2 3189.70 3703.37 100.25 o -38 0 2 862.46 878.02 41.48 o -36 0 2 635.41 609.55 38.02 o -34 0 2 206.16 200.49 33.42 o -32 0 2 589.13 549.63 38.02 o -30 0 2 1837.12 1678.84 51.85 o -28 0 2 1564.62 1520.98 48.39 o -26 0 2 954.35 889.55 107.16 o -24 0 2 40.03 29.96 32.26 o -22 0 2 745.85 637.20 46.09 o -20 0 2 3567.92 3789.79 117.53 o -18 0 2 6706.74 6779.90 194.73 o -16 0 2 1980.56 2040.65 65.68 o -14 0 2 6556.60 6739.58 190.12 o -12 0 2 4784.87 5146.00 146.34 o -10 0 2 6400.61 6290.19 176.30 o -8 0 2 3245.26 3336.95 95.64 o -6 0 2 20598.57 19581.53 533.50 o -4 0 2 35845.05 34457.22 939.09 o -2 0 2 19.10 19.59 6.91 o 0 0 2 14330.55 14689.03 709.79 o 10 0 2 733.76 742.06 24.20 o 12 0 2 1546.84 1567.08 47.24 o 14 0 2 1849.47 1859.75 56.46 o 16 0 2 23.78 26.50 12.67 o 18 0 2 9682.07 9765.41 273.09 o 20 0 2 28.70 4.61 29.96 o 22 0 2 675.25 599.18 81.81 o 24 0 2 4527.88 3764.44 124.44 o 26 0 2 560.39 562.30 41.48 o 28 0 2 773.91 730.53 49.55 o 30 0 2 851.30 789.30 49.55 o 32 0 2 123.46 138.27 28.81 o 34 0 2 90.84 175.14 42.63 o 36 0 2 389.91 405.60 41.48 o 38 0 2 2554.09 2644.44 79.51 o 40 0 2 5198.31 5706.00 139.42 o 42 0 2 159.83 218.93 36.87 o 44 0 2 0.26 0.00 16.13 o 46 0 2 119.48 171.69 28.81 o 48 0 2 469.93 487.41 27.65 o 50 0 2 115.55 116.38 20.74 o -53 1 2 96.31 179.75 32.26 o -51 1 2 48.30 73.09 14.06 o -49 1 2 122.58 113.21 26.50 o -47 1 2 788.32 833.94 62.80 o -45 1 2 216.01 244.53 39.75 o -43 1 2 1319.38 1373.19 51.85 o -41 1 2 18.04 53.74 50.12 o -39 1 2 707.38 672.32 55.88 o -37 1 2 546.87 527.64 29.33 o -35 1 2 305.87 319.75 26.85 o -33 1 2 596.23 537.95 29.33 o -31 1 2 171.26 175.51 20.89 o -29 1 2 0.10 13.96 17.68 o -27 1 2 94.71 131.24 20.23 o -25 1 2 350.67 258.05 89.88 o -23 1 2 205.80 274.95 57.61 o -21 1 2 16.72 30.43 23.94 o -19 1 2 1357.64 1515.95 53.16 o -17 1 2 1667.98 1750.43 137.12 o -15 1 2 14.75 20.74 13.04 o -13 1 2 13374.24 14357.94 956.95 o -11 1 2 41188.60 41139.82 1961.72 o -9 1 2 23618.19 23352.37 845.18 o -7 1 2 33297.41 32638.57 727.65 o -5 1 2 227.83 198.34 14.93 o -3 1 2 12840.18 13508.70 937.94 o -1 1 2 3890.80 4013.74 126.17 o 1 1 2 7040.45 7481.49 171.77 o 3 1 2 6923.90 7087.58 157.28 o 5 1 2 28772.75 29755.29 2290.12 o 7 1 2 4739.07 4902.16 338.76 o 9 1 2 2303.16 2508.41 89.30 o 11 1 2 4944.23 5252.01 119.84 o 13 1 2 6919.06 7346.76 255.23 o 15 1 2 4924.22 5299.92 109.99 o 17 1 2 1998.86 2021.91 51.73 o 19 1 2 0.86 9.83 19.65 o 21 1 2 628.62 640.87 130.78 o 23 1 2 1444.70 1319.61 46.17 o 25 1 2 313.51 348.66 61.07 o 27 1 2 67.32 80.66 40.91 o 29 1 2 208.50 205.04 20.41 o 31 1 2 216.00 250.46 24.05 o 33 1 2 220.82 185.68 23.20 o 35 1 2 119.66 133.14 28.23 o 37 1 2 41.63 51.91 16.23 o 39 1 2 275.39 253.75 24.44 o 41 1 2 142.63 170.61 20.48 o 43 1 2 362.63 447.63 22.40 o 45 1 2 287.85 328.44 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