#------------------------------------------------------------------------------ #$Date: 2019-02-02 06:04:30 +0200 (Sat, 02 Feb 2019) $ #$Revision: 213449 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/05/1550543.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_1550543 _cell_angle_alpha 68.572 _cell_angle_beta 88.393 _cell_angle_gamma 74.975 _cell_length_a 7.1850 _cell_length_b 7.8479 _cell_length_c 8.9932 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8085 _cod_data_source_file wm5482Isup2.hkl _cod_data_source_block I _shelx_title ' KBB_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.89 _shelx_f_squared_multiplier 1.000 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 8.61 9.45 0.28 o 2 0 0 820.10 873.16 20.16 o 3 0 0 428.23 427.39 9.88 o 4 0 0 150.85 158.66 4.81 o 5 0 0 0.08 2.74 0.87 o 6 0 0 264.15 266.63 5.23 o 7 0 0 39.49 38.78 2.04 o 8 0 0 11.35 13.09 1.62 o -8 1 0 82.70 82.78 5.13 o -7 1 0 34.25 30.97 1.80 o -6 1 0 1047.17 1094.78 20.11 o -5 1 0 226.90 217.51 4.51 o -4 1 0 121.75 119.49 3.75 o -3 1 0 1376.94 1359.36 29.47 o -2 1 0 3363.18 2961.65 80.61 o -1 1 0 2330.05 2003.68 84.93 o 0 1 0 15.87 15.51 0.42 o 1 1 0 155.11 161.82 3.46 o 2 1 0 377.00 400.28 7.64 o 3 1 0 2415.12 2454.98 66.43 o 4 1 0 365.91 387.57 13.05 o 5 1 0 2185.17 2208.71 42.12 o 6 1 0 193.23 193.73 5.01 o 7 1 0 2.55 2.81 0.99 o 8 1 0 54.20 58.52 2.82 o -7 2 0 71.92 75.70 3.28 o -6 2 0 233.59 235.22 4.84 o -5 2 0 175.13 168.15 3.60 o -4 2 0 4.51 7.47 0.84 o -3 2 0 58.70 67.34 2.32 o -2 2 0 415.51 439.28 9.77 o -1 2 0 1645.04 1374.67 25.24 o 0 2 0 742.01 697.57 12.31 o 1 2 0 1816.27 1549.56 35.25 o 3 2 0 782.39 872.17 18.66 o 4 2 0 239.16 259.40 8.22 o 5 2 0 78.65 78.91 2.74 o 6 2 0 365.49 372.54 8.95 o 7 2 0 50.62 48.13 2.51 o 8 2 0 445.98 444.13 11.24 o -7 3 0 155.14 176.11 6.55 o -6 3 0 16.26 17.81 1.65 o -5 3 0 14.96 12.43 1.21 o -4 3 0 1477.10 1486.86 27.18 o -3 3 0 2409.38 2353.52 39.30 o -2 3 0 1079.42 1088.38 22.20 o -1 3 0 1135.43 1048.94 19.20 o 0 3 0 145.88 146.40 2.85 o 1 3 0 280.96 316.05 9.63 o 2 3 0 158.09 140.30 3.33 o 3 3 0 2083.08 2087.64 55.97 o 4 3 0 94.22 82.31 2.69 o 5 3 0 865.63 895.53 20.83 o 6 3 0 913.48 939.83 20.54 o 7 3 0 223.19 221.60 5.52 o 8 3 0 31.65 32.46 2.61 o -6 4 0 554.92 556.02 13.88 o -5 4 0 137.37 143.31 4.04 o -4 4 0 20.61 20.18 1.25 o -3 4 0 0.66 2.86 0.96 o -2 4 0 326.17 302.59 5.09 o -1 4 0 6.73 9.16 0.79 o 0 4 0 382.04 374.03 7.64 o 1 4 0 2063.65 1936.92 43.82 o 2 4 0 23.41 25.64 0.93 o 3 4 0 1410.23 1416.81 30.14 o 4 4 0 245.91 241.06 7.59 o 5 4 0 74.49 67.70 3.38 o 6 4 0 179.57 167.71 4.74 o 7 4 0 9.91 15.70 3.67 o 8 4 0 183.94 172.33 5.33 o -5 5 0 277.94 293.38 8.30 o -4 5 0 17.98 18.39 1.90 o -3 5 0 2.06 0.92 0.98 o -2 5 0 812.03 788.42 16.12 o -1 5 0 495.88 475.78 7.48 o 0 5 0 83.83 82.98 1.99 o 1 5 0 127.66 123.24 2.82 o 2 5 0 5.01 6.45 0.86 o 3 5 0 269.68 259.49 5.18 o 4 5 0 648.89 628.83 12.38 o 5 5 0 453.76 458.58 9.90 o 6 5 0 73.25 74.35 2.67 o 7 5 0 385.05 360.47 9.62 o 8 5 0 125.26 111.92 4.85 o -4 6 0 113.83 116.98 6.25 o -3 6 0 20.45 20.62 1.76 o -2 6 0 1.00 1.51 1.07 o -1 6 0 429.05 424.46 8.23 o 0 6 0 2068.85 1928.22 36.71 o 1 6 0 1593.00 1583.67 31.86 o 2 6 0 386.15 371.42 8.50 o 3 6 0 254.34 248.95 5.20 o 4 6 0 37.55 36.75 1.67 o 5 6 0 2.82 1.73 1.02 o 6 6 0 2.69 0.97 2.04 o 7 6 0 8.19 10.21 1.13 o -3 7 0 261.10 240.83 11.84 o -2 7 0 250.54 236.28 6.03 o -1 7 0 71.26 74.41 3.50 o 0 7 0 767.20 741.23 16.16 o 1 7 0 48.00 48.84 2.10 o 2 7 0 18.23 18.65 1.38 o 3 7 0 225.62 225.97 5.39 o 4 7 0 34.14 41.74 2.14 o 5 7 0 250.83 260.75 7.08 o 6 7 0 586.74 604.10 15.20 o 7 7 0 93.77 82.56 10.90 o -1 8 0 16.04 16.96 1.67 o 0 8 0 37.56 37.88 1.87 o 1 8 0 372.79 373.78 9.66 o 2 8 0 427.44 433.47 10.39 o 3 8 0 93.66 101.16 3.28 o 4 8 0 430.61 458.55 13.02 o 5 8 0 2.17 1.76 1.21 o 6 8 0 3.65 4.30 0.84 o 2 9 0 32.65 35.37 2.46 o 3 9 0 9.22 10.55 1.88 o -5 -8 1 0.74 -0.66 1.15 o -4 -8 1 33.00 33.99 1.82 o -3 -8 1 341.66 363.66 8.66 o -2 -8 1 92.56 95.71 2.94 o -1 -8 1 73.93 72.93 3.45 o 0 -8 1 330.76 309.11 13.14 o 1 -8 1 248.71 242.31 31.51 o -6 -7 1 132.61 151.07 5.34 o -5 -7 1 246.50 263.42 6.56 o -4 -7 1 369.02 407.13 11.91 o -3 -7 1 120.92 126.18 3.53 o -2 -7 1 129.62 134.20 5.66 o -1 -7 1 1.84 1.12 1.20 o 0 -7 1 34.58 31.44 3.00 o 1 -7 1 56.02 52.55 2.49 o 2 -7 1 343.94 324.58 8.44 o 3 -7 1 56.85 57.04 4.90 o -7 -6 1 15.29 17.03 1.92 o -6 -6 1 3.76 4.85 1.09 o -5 -6 1 431.64 422.84 9.63 o -4 -6 1 14.78 16.87 1.37 o -3 -6 1 2.96 4.44 0.98 o -2 -6 1 28.16 28.23 2.10 o -1 -6 1 386.43 389.38 9.67 o 0 -6 1 15.47 18.79 1.67 o 1 -6 1 291.98 291.76 7.44 o 2 -6 1 179.54 182.25 5.91 o 3 -6 1 7.66 7.22 1.85 o 4 -6 1 0.73 1.11 0.97 o -8 -5 1 2.56 2.36 1.10 o -7 -5 1 371.58 337.58 8.19 o -6 -5 1 184.25 178.92 5.02 o -5 -5 1 174.07 172.87 4.53 o -4 -5 1 239.58 224.88 6.70 o -3 -5 1 207.73 215.22 4.52 o -2 -5 1 11.85 12.09 1.10 o -1 -5 1 257.96 255.84 5.04 o 0 -5 1 102.50 103.31 2.48 o 1 -5 1 374.19 358.40 8.65 o 2 -5 1 31.04 35.01 1.87 o 3 -5 1 427.83 429.26 9.63 o 4 -5 1 1074.21 1116.46 25.57 o 5 -5 1 205.46 207.94 5.92 o -8 -4 1 113.05 100.66 4.81 o -7 -4 1 0.01 2.39 1.37 o -6 -4 1 530.05 539.92 12.27 o -5 -4 1 131.54 133.58 5.34 o -4 -4 1 35.27 32.38 1.55 o -3 -4 1 118.51 105.02 2.47 o -2 -4 1 2682.04 2516.83 53.38 o -1 -4 1 18.57 16.27 0.93 o 0 -4 1 152.38 164.34 3.61 o 1 -4 1 325.20 315.16 4.89 o 2 -4 1 456.24 442.47 7.23 o 3 -4 1 14.70 11.91 1.18 o 4 -4 1 200.94 194.33 4.27 o 5 -4 1 35.54 35.93 2.00 o 6 -4 1 88.47 88.08 4.74 o -8 -3 1 68.11 79.76 3.19 o -7 -3 1 234.09 225.20 6.35 o -6 -3 1 85.42 78.38 3.04 o -5 -3 1 278.66 297.29 7.68 o -4 -3 1 1144.92 1143.89 28.33 o -3 -3 1 497.97 512.16 12.67 o -2 -3 1 317.63 363.12 8.36 o -1 -3 1 2099.51 2060.90 50.48 o 0 -3 1 628.84 616.54 10.95 o 1 -3 1 34.79 36.74 1.09 o 2 -3 1 71.13 70.96 1.98 o 3 -3 1 517.43 493.52 8.89 o 4 -3 1 2.56 3.32 1.02 o 5 -3 1 95.18 104.94 2.86 o 6 -3 1 155.66 171.42 4.13 o 7 -3 1 2.38 0.96 1.10 o -8 -2 1 97.83 100.50 4.78 o -7 -2 1 91.77 96.73 4.66 o -6 -2 1 26.51 22.69 2.13 o -5 -2 1 85.07 101.19 3.58 o -4 -2 1 53.24 54.94 2.64 o -3 -2 1 91.73 75.35 2.13 o -2 -2 1 231.92 271.09 6.24 o -1 -2 1 36.75 31.44 0.79 o 1 -2 1 929.37 868.11 16.14 o 2 -2 1 1883.12 1938.92 39.07 o 3 -2 1 310.35 324.95 8.05 o 4 -2 1 79.49 82.60 2.12 o 5 -2 1 150.77 154.71 3.53 o 6 -2 1 46.86 51.57 2.23 o 7 -2 1 128.92 134.58 4.19 o -8 -1 1 387.16 382.11 12.19 o -7 -1 1 0.88 2.28 1.18 o -6 -1 1 792.07 791.24 19.90 o -5 -1 1 294.13 288.81 7.45 o -4 -1 1 683.51 776.08 25.03 o -3 -1 1 1189.25 1204.78 29.75 o -2 -1 1 1123.62 1090.67 18.93 o -1 -1 1 210.73 219.66 4.43 o 0 -1 1 231.63 234.69 4.83 o 1 -1 1 11.32 13.71 0.48 o 2 -1 1 1929.04 1793.85 34.46 o 3 -1 1 17.63 22.57 1.09 o 4 -1 1 713.67 722.81 14.46 o 5 -1 1 619.71 597.04 10.77 o 6 -1 1 21.18 21.57 1.48 o 7 -1 1 60.01 64.03 2.08 o 8 -1 1 51.29 52.21 2.59 o -8 0 1 253.48 254.39 9.06 o -7 0 1 48.81 51.01 2.39 o -6 0 1 1.88 5.19 1.97 o -5 0 1 6.42 9.93 1.65 o -4 0 1 688.22 760.19 21.82 o -3 0 1 528.44 672.27 18.91 o -2 0 1 55.67 64.89 1.50 o -1 0 1 72.70 78.60 1.62 o 0 0 1 101.57 96.75 2.49 o 1 0 1 128.80 148.92 3.66 o 2 0 1 5819.48 4671.28 279.97 o 3 0 1 1163.41 1225.49 26.52 o 4 0 1 218.79 230.52 5.98 o 5 0 1 41.55 48.18 1.63 o 6 0 1 1514.60 1549.46 26.00 o 7 0 1 113.71 122.31 3.38 o 8 0 1 233.12 240.10 8.96 o -8 1 1 1.92 1.92 1.26 o -7 1 1 159.62 187.58 6.64 o -6 1 1 8.17 12.61 1.43 o -5 1 1 11.06 17.36 1.31 o -4 1 1 401.62 398.74 15.12 o -3 1 1 654.53 552.26 16.87 o -2 1 1 1066.08 1107.30 22.78 o -1 1 1 824.44 797.06 18.17 o 0 1 1 1897.11 1446.85 112.60 o 1 1 1 62.84 69.70 2.11 o 2 1 1 203.82 205.10 5.62 o 3 1 1 1293.02 1282.18 24.64 o 4 1 1 592.63 600.56 13.44 o 5 1 1 267.58 274.90 5.31 o 6 1 1 10.89 15.85 1.14 o 7 1 1 254.53 254.11 5.15 o 8 1 1 0.37 0.32 0.97 o -7 2 1 377.68 363.46 8.08 o -6 2 1 162.11 173.73 4.21 o -5 2 1 126.69 130.36 4.71 o -4 2 1 84.98 70.85 2.12 o -3 2 1 310.47 298.70 7.78 o -2 2 1 1068.11 1029.10 21.56 o -1 2 1 0.31 1.04 0.33 o 0 2 1 341.15 380.48 8.75 o 1 2 1 1659.20 1482.82 33.73 o 2 2 1 1272.41 1211.19 25.70 o 3 2 1 2116.33 2072.48 43.89 o 4 2 1 245.60 278.60 7.05 o 5 2 1 214.31 236.88 5.44 o 6 2 1 27.06 28.32 1.68 o 7 2 1 368.40 362.57 7.97 o 8 2 1 589.53 585.73 13.57 o -7 3 1 7.44 8.60 1.20 o -6 3 1 135.78 134.23 3.94 o -5 3 1 682.23 679.45 12.14 o -4 3 1 414.95 420.09 7.74 o -3 3 1 120.52 119.72 2.81 o -2 3 1 56.44 50.36 1.62 o -1 3 1 1873.51 1712.19 32.72 o 0 3 1 433.54 459.78 9.17 o 1 3 1 32.14 32.83 0.93 o 2 3 1 108.75 85.45 2.12 o 3 3 1 2259.08 2362.39 53.59 o 4 3 1 201.38 188.61 6.03 o 5 3 1 1405.23 1434.11 32.20 o 6 3 1 320.45 330.12 6.99 o 7 3 1 35.38 35.10 1.85 o 8 3 1 249.17 251.65 7.34 o -6 4 1 1.27 3.37 0.89 o -5 4 1 20.76 23.61 1.48 o -4 4 1 22.52 26.11 1.43 o -3 4 1 0.89 2.13 0.86 o -2 4 1 140.56 133.37 3.35 o -1 4 1 571.46 485.92 10.27 o 0 4 1 2363.57 2203.27 46.72 o 1 4 1 88.09 97.06 2.29 o 2 4 1 700.45 636.25 15.75 o 3 4 1 123.82 132.09 3.28 o 4 4 1 907.83 954.49 22.07 o 5 4 1 57.22 59.03 2.48 o 6 4 1 15.60 18.11 2.21 o 7 4 1 21.47 23.31 2.20 o 8 4 1 36.79 35.70 2.47 o -5 5 1 0.22 -0.88 0.89 o -4 5 1 366.76 361.92 7.71 o -3 5 1 51.96 51.71 2.01 o -2 5 1 402.87 385.47 9.61 o -1 5 1 2.79 4.20 0.83 o 0 5 1 258.80 250.81 4.97 o 1 5 1 27.59 30.19 1.37 o 2 5 1 9.66 12.99 0.82 o 3 5 1 689.36 676.41 12.04 o 4 5 1 776.88 786.83 16.14 o 5 5 1 116.41 117.02 3.35 o 6 5 1 90.46 95.02 3.16 o 7 5 1 481.13 476.75 15.11 o 8 5 1 3.97 3.83 1.16 o -5 6 1 2.16 2.62 0.78 o -4 6 1 66.05 64.39 2.06 o -3 6 1 101.14 90.45 2.59 o -2 6 1 115.73 107.90 3.86 o -1 6 1 1.32 1.08 0.98 o 0 6 1 57.72 61.33 2.77 o 1 6 1 1571.51 1527.39 25.31 o 2 6 1 1912.76 1841.32 30.83 o 3 6 1 0.23 1.03 0.95 o 4 6 1 663.53 657.60 12.89 o 5 6 1 19.22 17.39 1.43 o 6 6 1 424.15 408.26 9.19 o 7 6 1 192.19 194.85 5.34 o 8 6 1 196.01 182.22 7.47 o -3 7 1 7.30 6.32 0.90 o -2 7 1 336.86 330.17 9.29 o -1 7 1 53.58 53.60 2.31 o 0 7 1 6.30 9.70 1.20 o 1 7 1 530.70 513.88 9.73 o 2 7 1 168.95 162.65 3.43 o 3 7 1 3.94 5.82 1.02 o 4 7 1 1.91 2.60 0.91 o 5 7 1 85.64 93.84 3.02 o 6 7 1 476.22 495.56 10.32 o 7 7 1 151.51 146.25 4.96 o -2 8 1 0.08 1.48 0.78 o -1 8 1 67.03 64.55 2.71 o 0 8 1 108.90 114.20 3.30 o 1 8 1 32.48 34.95 1.79 o 2 8 1 11.56 15.09 1.61 o 3 8 1 525.24 551.79 13.98 o 4 8 1 157.92 159.78 4.37 o 5 8 1 9.85 12.08 1.19 o 6 8 1 18.23 22.61 2.44 o 1 9 1 15.11 12.98 1.34 o 2 9 1 3.86 3.30 1.45 o 3 9 1 1.64 2.34 0.97 o 4 9 1 251.51 236.76 11.55 o -4 -8 2 90.66 88.91 2.91 o -3 -8 2 81.78 83.84 2.93 o -2 -8 2 137.41 149.42 5.83 o -1 -8 2 245.69 230.90 9.00 o -6 -7 2 414.38 459.99 13.59 o -5 -7 2 19.35 22.36 1.61 o -4 -7 2 14.40 17.16 1.34 o -3 -7 2 3.74 5.69 0.95 o -2 -7 2 15.54 17.07 1.27 o -1 -7 2 61.86 67.97 2.57 o 0 -7 2 206.48 208.16 5.92 o 1 -7 2 65.91 60.54 2.24 o 2 -7 2 11.40 8.89 1.18 o -7 -6 2 12.97 10.34 1.38 o -6 -6 2 0.00 2.46 1.10 o -5 -6 2 194.51 202.34 8.63 o -4 -6 2 628.86 624.08 13.74 o -3 -6 2 850.29 849.93 18.48 o -2 -6 2 877.24 903.81 17.54 o -1 -6 2 228.00 222.80 7.04 o 0 -6 2 148.34 145.55 4.40 o 1 -6 2 36.48 34.52 2.38 o 2 -6 2 65.70 63.43 2.57 o 3 -6 2 39.30 41.50 2.36 o -7 -5 2 165.12 163.03 5.18 o -6 -5 2 3.13 2.23 1.37 o -5 -5 2 40.62 43.46 2.45 o -4 -5 2 1345.29 1317.26 25.39 o -3 -5 2 221.89 224.73 5.40 o -2 -5 2 49.34 56.91 2.53 o -1 -5 2 3.45 5.78 1.20 o 0 -5 2 22.26 20.91 1.83 o 1 -5 2 182.30 177.52 4.40 o 2 -5 2 925.97 954.67 20.68 o 3 -5 2 184.32 182.17 5.17 o 4 -5 2 54.07 57.75 2.64 o 5 -5 2 191.22 196.53 12.16 o -8 -4 2 7.27 7.51 2.22 o -7 -4 2 65.85 69.16 3.21 o -6 -4 2 73.39 71.66 3.19 o -5 -4 2 15.81 16.00 1.92 o -4 -4 2 597.82 584.88 14.96 o -3 -4 2 645.62 622.66 13.73 o -2 -4 2 72.38 69.00 5.16 o -1 -4 2 302.01 279.40 7.38 o 0 -4 2 1298.01 1283.07 24.91 o 1 -4 2 703.54 680.34 10.82 o 2 -4 2 60.90 65.14 3.29 o 3 -4 2 78.40 74.35 2.81 o 4 -4 2 94.72 94.29 3.15 o 5 -4 2 153.48 160.45 6.40 o -8 -3 2 264.77 255.37 9.73 o -7 -3 2 12.65 15.13 3.91 o -6 -3 2 1572.22 1540.76 41.99 o -5 -3 2 85.31 84.78 5.32 o -4 -3 2 175.79 185.74 5.25 o -3 -3 2 187.18 175.32 4.61 o -2 -3 2 3.24 3.20 0.66 o -1 -3 2 1020.42 1073.89 22.79 o 0 -3 2 1104.60 1090.47 20.80 o 1 -3 2 267.17 248.73 4.48 o 2 -3 2 375.95 367.01 5.48 o 3 -3 2 6.08 5.75 0.88 o 4 -3 2 359.11 358.65 6.96 o 5 -3 2 389.00 419.56 9.35 o 6 -3 2 4.44 6.24 1.05 o -8 -2 2 501.59 485.30 39.52 o -7 -2 2 171.47 158.71 5.53 o -6 -2 2 96.56 105.68 5.53 o -5 -2 2 26.18 27.37 2.34 o -4 -2 2 70.52 71.53 3.29 o -3 -2 2 215.74 225.41 7.02 o -2 -2 2 1317.64 1277.64 34.14 o -1 -2 2 5912.79 4794.34 156.34 o 0 -2 2 54.21 61.00 1.51 o 1 -2 2 869.35 825.52 16.64 o 2 -2 2 634.35 638.00 12.46 o 3 -2 2 654.11 661.62 11.63 o 4 -2 2 1.94 5.19 0.85 o 5 -2 2 90.22 96.08 2.47 o 6 -2 2 376.60 430.34 26.46 o 7 -2 2 64.97 69.90 2.55 o -8 -1 2 17.56 20.99 4.81 o -7 -1 2 369.30 363.50 11.69 o -6 -1 2 658.97 682.55 18.85 o -5 -1 2 179.60 180.71 5.31 o -4 -1 2 272.57 249.37 25.72 o -3 -1 2 2854.79 2751.75 74.22 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