#------------------------------------------------------------------------------ #$Date: 2020-01-17 07:16:08 +0200 (Fri, 17 Jan 2020) $ #$Revision: 246946 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021951.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_2021951 _cell_angle_alpha 90.000 _cell_angle_beta 97.984 _cell_angle_gamma 90.000 _cell_length_a 8.2608 _cell_length_b 14.0676 _cell_length_c 11.5967 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file op3001mn1484sup2.hkl _cod_data_source_block mn1484 _shelx_title ' mn1484 in P2(1) 10 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.35 _shelx_f_squared_multiplier 1.000 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 0 -18 0 462.09 454.00 34.94 o 1 -18 0 53.99 44.22 11.24 o 1 -17 0 455.74 476.02 31.42 o 2 -17 0 387.87 384.73 22.21 o 3 -17 0 327.41 337.04 26.64 o 0 -16 0 862.98 830.80 42.53 o 1 -16 0 3.80 6.83 7.45 o 2 -16 0 135.38 130.52 11.35 o 3 -16 0 288.37 286.04 15.45 o 4 -16 0 349.21 320.11 33.47 o 5 -16 0 478.14 404.70 34.94 o 1 -15 0 254.60 246.49 13.63 o 2 -15 0 1101.46 1136.04 30.57 o 3 -15 0 133.86 124.18 11.06 o 4 -15 0 189.47 198.07 13.96 o 5 -15 0 37.13 31.69 14.90 o 6 -15 0 125.75 126.23 23.57 o 0 -14 0 629.99 603.26 32.51 o 1 -14 0 4.57 6.48 5.18 o 2 -14 0 126.65 121.77 10.37 o 3 -14 0 485.10 508.88 18.30 o 4 -14 0 198.00 190.05 17.09 o 5 -14 0 317.28 270.07 27.63 o 6 -14 0 79.29 61.22 16.52 o 1 -13 0 311.04 324.75 13.70 o 2 -13 0 1937.71 2011.28 38.50 o 3 -13 0 1065.50 1120.48 27.01 o 4 -13 0 290.59 308.24 14.64 o 5 -13 0 105.16 79.35 25.19 o 6 -13 0 2.83 9.21 11.11 o 7 -13 0 446.21 399.01 33.59 o 0 -12 0 174.71 168.68 11.77 o 1 -12 0 828.34 819.56 22.95 o 2 -12 0 76.98 64.44 10.99 o 3 -12 0 401.89 409.22 15.40 o 4 -12 0 700.56 719.48 31.03 o 5 -12 0 830.91 852.86 73.68 o 6 -12 0 467.75 445.33 33.86 o 7 -12 0 23.50 15.98 11.11 o 8 -12 0 41.91 41.99 15.98 o 1 -11 0 1216.26 1250.13 21.64 o 2 -11 0 172.32 171.88 9.97 o 3 -11 0 1588.53 1618.59 31.75 o 4 -11 0 15.07 13.12 5.21 o 5 -11 0 259.52 207.23 22.21 o 6 -11 0 388.01 347.00 29.53 o 7 -11 0 869.19 871.97 47.68 o 8 -11 0 186.28 133.27 23.57 o 0 -10 0 1171.69 1260.24 29.71 o 1 -10 0 1275.98 1288.61 21.05 o 2 -10 0 344.69 388.79 17.87 o 3 -10 0 1643.30 1780.22 44.83 o 4 -10 0 1594.12 1592.02 52.55 o 5 -10 0 8.69 20.32 10.29 o 6 -10 0 477.56 404.16 29.53 o 7 -10 0 55.01 48.22 15.44 o 8 -10 0 394.84 369.76 31.69 o 1 -9 0 2056.02 2081.64 29.25 o 2 -9 0 855.12 842.99 15.04 o 3 -9 0 475.46 493.82 18.48 o 4 -9 0 1511.67 1477.56 36.84 o 5 -9 0 522.53 473.50 29.26 o 6 -9 0 1004.02 849.76 40.36 o 7 -9 0 59.85 51.47 14.36 o 8 -9 0 312.44 313.95 29.26 o 9 -9 0 19.94 25.73 12.73 o 0 -8 0 128.15 147.17 9.25 o 1 -8 0 1318.60 1407.25 21.19 o 2 -8 0 915.06 955.20 26.80 o 3 -8 0 3966.44 4124.40 82.62 o 4 -8 0 985.88 1023.89 34.40 o 5 -8 0 35.48 37.92 10.84 o 6 -8 0 492.67 503.57 30.61 o 7 -8 0 1.55 2.98 8.94 o 8 -8 0 507.72 493.55 34.40 o 9 -8 0 71.92 74.49 17.88 o 1 -7 0 327.69 305.79 7.63 o 2 -7 0 2838.92 3196.97 45.56 o 3 -7 0 8.32 8.33 4.59 o 4 -7 0 2133.28 2242.15 41.91 o 5 -7 0 625.02 585.41 16.52 o 6 -7 0 459.30 454.54 28.71 o 7 -7 0 194.28 131.92 18.42 o 8 -7 0 87.14 72.87 16.52 o 9 -7 0 443.09 373.55 30.34 o 0 -6 0 700.74 764.30 17.51 o 1 -6 0 235.64 209.80 6.92 o 2 -6 0 285.46 242.98 10.53 o 3 -6 0 1201.51 1135.17 22.77 o 4 -6 0 472.95 504.52 13.70 o 5 -6 0 299.46 263.88 20.72 o 6 -6 0 1217.35 1251.69 28.86 o 7 -6 0 21.41 21.94 10.29 o 8 -6 0 1196.17 1206.51 52.01 o 9 -6 0 44.46 44.70 13.54 o 10 -6 0 2.83 4.88 11.92 o 1 -5 0 2691.58 2723.00 37.76 o 2 -5 0 93.86 99.73 6.31 o 3 -5 0 216.91 218.57 6.54 o 4 -5 0 462.05 405.53 15.44 o 5 -5 0 1448.78 1434.32 30.26 o 6 -5 0 640.21 605.53 17.78 o 7 -5 0 325.48 319.53 13.73 o 8 -5 0 56.04 28.17 11.65 o 9 -5 0 321.67 306.37 27.36 o 10 -5 0 72.80 97.25 19.50 o 0 -4 0 3077.70 3245.03 53.15 o 1 -4 0 2534.08 2553.33 35.62 o 2 -4 0 2763.49 2842.47 56.97 o 3 -4 0 1020.56 967.19 23.03 o 4 -4 0 169.52 196.36 10.16 o 5 -4 0 1298.64 1323.69 28.37 o 6 -4 0 641.34 641.56 29.93 o 7 -4 0 24.60 26.30 5.40 o 8 -4 0 81.11 88.43 11.11 o 9 -4 0 102.59 115.13 19.23 o 10 -4 0 465.49 394.41 31.69 o 1 -3 0 2738.04 2746.67 66.61 o 2 -3 0 821.94 724.46 21.35 o 3 -3 0 1851.92 1752.67 31.51 o 4 -3 0 2661.38 2652.18 47.03 o 5 -3 0 1937.73 2023.12 39.14 o 6 -3 0 1675.35 1672.21 37.65 o 7 -3 0 1764.30 1759.22 38.21 o 8 -3 0 98.25 79.65 8.85 o 9 -3 0 804.16 767.47 24.79 o 10 -3 0 271.38 232.15 24.65 o 0 -2 0 14391.06 14118.30 212.71 o 1 -2 0 188.41 175.75 4.26 o 2 -2 0 315.11 332.10 10.29 o 3 -2 0 2834.14 2991.73 54.99 o 4 -2 0 123.66 119.77 6.30 o 5 -2 0 1195.84 1159.51 25.49 o 6 -2 0 902.67 865.82 22.29 o 7 -2 0 216.48 207.22 11.32 o 8 -2 0 347.47 345.27 23.97 o 9 -2 0 120.67 111.45 10.84 o 10 -2 0 216.81 196.39 17.88 o 1 -1 0 2474.83 2514.75 45.51 o 2 -1 0 5313.51 5734.73 89.06 o 3 -1 0 12.34 16.79 2.57 o 4 -1 0 94.25 111.08 13.82 o 5 -1 0 205.39 182.95 8.83 o 6 -1 0 177.06 175.75 14.09 o 7 -1 0 1439.22 1474.42 55.40 o 8 -1 0 92.02 84.25 9.17 o 9 -1 0 1052.70 1079.14 30.55 o 10 -1 0 254.51 228.35 18.96 o 1 0 0 92.00 46.86 2.71 o 2 0 0 2235.31 2251.71 36.87 o 3 0 0 194.45 207.36 6.90 o 4 0 0 344.77 319.71 13.54 o 5 0 0 892.05 873.07 20.97 o 6 0 0 5.69 3.68 3.24 o 7 0 0 489.93 464.51 15.95 o 8 0 0 20.22 18.31 5.96 o 9 0 0 163.43 163.88 17.34 o 10 0 0 567.09 585.11 30.07 o 1 1 0 2512.90 2631.46 40.59 o 2 1 0 5466.65 5710.70 88.10 o 3 1 0 16.02 16.97 2.57 o 4 1 0 59.26 72.71 6.50 o 5 1 0 221.71 210.01 13.82 o 6 1 0 147.28 157.09 8.89 o 7 1 0 1498.07 1452.36 33.03 o 8 1 0 96.47 87.22 12.19 o 9 1 0 1091.01 1104.93 42.26 o 10 1 0 269.37 279.55 22.21 o 0 2 0 14382.13 11417.45 242.17 o 1 2 0 200.43 186.91 6.77 o 2 2 0 335.41 329.36 7.09 o 3 2 0 2943.71 3067.49 50.06 o 4 2 0 139.30 132.27 6.24 o 5 2 0 1146.39 1181.87 41.85 o 6 2 0 906.27 961.80 22.87 o 7 2 0 231.30 207.31 23.57 o 8 2 0 274.02 289.57 19.50 o 9 2 0 155.99 163.34 17.61 o 10 2 0 244.22 241.63 21.67 o 1 3 0 2480.93 2478.85 39.14 o 2 3 0 883.08 803.44 22.75 o 3 3 0 1902.51 1947.65 49.57 o 4 3 0 2595.14 2708.12 46.17 o 5 3 0 2000.52 2155.73 75.71 o 6 3 0 1579.23 1683.83 33.93 o 7 3 0 1973.11 2159.75 63.66 o 8 3 0 106.96 96.16 13.27 o 9 3 0 847.71 845.97 36.84 o 10 3 0 262.88 270.34 22.75 o 0 4 0 3322.97 3656.11 80.45 o 1 4 0 2411.62 2451.65 39.04 o 2 4 0 2943.02 2843.19 66.37 o 3 4 0 1066.91 1025.29 30.07 o 4 4 0 169.68 201.81 13.54 o 5 4 0 1298.73 1408.68 27.56 o 6 4 0 629.96 628.45 26.82 o 7 4 0 26.39 27.36 8.13 o 8 4 0 49.06 53.36 11.65 o 9 4 0 117.14 101.58 15.44 o 10 4 0 514.61 551.52 30.88 o 1 5 0 2647.07 2590.67 41.53 o 2 5 0 71.49 75.36 3.79 o 3 5 0 197.17 223.48 11.92 o 4 5 0 398.25 349.17 17.34 o 5 5 0 1491.43 1561.91 46.32 o 6 5 0 591.40 610.57 26.55 o 7 5 0 410.49 400.64 22.75 o 8 5 0 52.27 64.20 12.46 o 9 5 0 278.76 301.76 23.03 o 10 5 0 57.17 52.01 13.00 o 0 6 0 609.05 649.58 18.15 o 1 6 0 263.76 229.77 6.38 o 2 6 0 275.39 217.45 6.26 o 3 6 0 1137.90 1119.02 33.86 o 4 6 0 480.85 511.97 21.67 o 5 6 0 306.30 279.28 16.79 o 6 6 0 1181.02 1347.91 45.51 o 7 6 0 18.75 5.42 7.04 o 8 6 0 1188.16 1416.18 51.74 o 9 6 0 33.11 31.15 10.56 o 10 6 0 0.71 4.33 8.13 o 1 7 0 309.58 272.55 7.42 o 2 7 0 2885.99 3012.53 50.93 o 3 7 0 7.03 9.29 2.01 o 4 7 0 2143.30 2296.82 61.76 o 5 7 0 582.36 613.82 26.55 o 6 7 0 443.17 503.03 25.19 o 7 7 0 241.32 242.17 19.23 o 8 7 0 83.08 90.20 15.17 o 9 7 0 397.58 455.35 28.98 o 0 8 0 106.64 102.12 7.04 o 1 8 0 1380.69 1548.21 27.70 o 2 8 0 1033.88 1140.66 21.46 o 3 8 0 3887.22 3961.25 111.74 o 4 8 0 994.51 1001.51 21.09 o 5 8 0 52.20 56.89 10.02 o 6 8 0 502.06 565.87 27.63 o 7 8 0 0.99 1.35 6.77 o 8 8 0 496.56 554.50 30.88 o 9 8 0 56.05 45.51 12.46 o 1 9 0 2122.67 2232.99 38.34 o 2 9 0 859.26 907.96 18.42 o 3 9 0 452.41 453.22 11.42 o 4 9 0 1487.16 1513.69 46.59 o 5 9 0 588.50 580.77 27.36 o 6 9 0 984.60 1054.28 40.36 o 7 9 0 31.37 30.34 10.56 o 8 9 0 300.15 277.11 23.84 o 9 9 0 8.09 4.61 9.75 o 0 10 0 1158.49 1213.01 33.32 o 1 10 0 1333.25 1431.29 26.83 o 2 10 0 330.81 327.23 11.15 o 3 10 0 1675.55 1856.90 53.09 o 4 10 0 1560.48 1733.65 52.82 o 5 10 0 13.99 10.02 7.86 o 6 10 0 495.69 582.40 29.53 o 7 10 0 62.16 59.59 12.46 o 8 10 0 353.95 403.89 28.17 o 1 11 0 1258.76 1441.26 67.59 o 2 11 0 161.88 147.90 12.19 o 3 11 0 1584.29 1773.20 52.82 o 4 11 0 32.39 25.46 8.67 o 5 11 0 293.79 299.33 21.13 o 6 11 0 386.74 435.31 27.63 o 7 11 0 855.12 900.96 39.82 o 8 11 0 177.19 187.18 22.21 o 0 12 0 126.56 134.90 10.56 o 1 12 0 884.26 1006.87 32.51 o 2 12 0 63.01 56.89 8.67 o 3 12 0 454.73 574.00 26.28 o 4 12 0 685.28 818.88 34.13 o 5 12 0 734.43 888.50 37.92 o 6 12 0 472.74 577.25 31.42 o 7 12 0 23.51 26.00 11.38 o 8 12 0 47.74 79.10 16.25 o 1 13 0 337.70 369.21 18.96 o 2 13 0 1840.08 2197.13 61.49 o 3 13 0 1025.87 1154.50 40.36 o 4 13 0 321.11 374.36 23.57 o 5 13 0 112.17 112.69 16.52 o 6 13 0 7.63 4.06 9.21 o 7 13 0 397.90 454.00 30.34 o 2 14 0 100.17 96.98 16.79 o 3 14 0 465.02 530.39 26.82 o 4 14 0 212.18 212.64 20.05 o 5 14 0 255.54 296.89 23.57 o 6 14 0 109.32 119.73 17.88 o 4 15 0 219.22 255.44 21.67 o 5 15 0 25.30 24.38 10.56 o 6 15 0 105.12 118.92 17.88 o 5 16 0 519.93 679.65 36.84 o -1 -18 1 168.30 175.97 17.31 o 0 -18 1 94.29 104.42 14.05 o 1 -18 1 128.55 130.18 15.46 o -3 -17 1 280.74 270.17 16.04 o -2 -17 1 481.09 560.87 25.75 o -1 -17 1 143.22 148.89 15.78 o 0 -17 1 621.20 621.52 26.99 o 1 -17 1 108.70 85.50 12.71 o 2 -17 1 261.95 249.47 18.58 o 3 -17 1 379.91 424.57 19.47 o -5 -16 1 113.72 162.80 26.55 o -4 -16 1 648.13 638.54 28.44 o -3 -16 1 44.85 43.52 9.22 o -2 -16 1 52.88 69.07 9.26 o -1 -16 1 371.48 397.79 20.97 o 0 -16 1 1.07 -2.67 6.80 o 1 -16 1 888.83 901.97 31.03 o 2 -16 1 309.25 300.52 21.80 o 3 -16 1 12.59 14.65 7.03 o 4 -16 1 853.60 894.46 32.31 o -6 -15 1 603.94 497.61 38.47 o -5 -15 1 119.03 101.81 14.45 o -4 -15 1 108.93 82.67 13.14 o -3 -15 1 637.45 694.87 21.86 o -2 -15 1 5.45 1.07 5.52 o 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22.21 11.92 o 7 -13 1 85.61 63.12 17.88 o -8 -12 1 172.45 148.44 24.38 o -7 -12 1 551.76 551.52 37.65 o -6 -12 1 121.57 121.90 20.86 o -5 -12 1 446.42 414.83 46.46 o -4 -12 1 161.37 171.70 20.06 o -3 -12 1 1041.00 1125.32 26.03 o -2 -12 1 566.58 595.85 17.90 o -1 -12 1 902.80 870.26 19.74 o 0 -12 1 825.31 826.55 17.20 o 1 -12 1 672.39 649.99 15.57 o 2 -12 1 340.54 345.70 14.07 o 3 -12 1 158.28 146.97 10.87 o 4 -12 1 36.91 28.33 8.10 o 5 -12 1 285.63 276.03 26.00 o 6 -12 1 528.86 455.63 32.51 o 7 -12 1 573.05 460.50 34.67 o -8 -11 1 89.96 77.47 18.42 o -7 -11 1 192.93 157.11 23.57 o -6 -11 1 355.40 336.17 28.71 o -5 -11 1 344.27 326.28 20.02 o -4 -11 1 60.33 74.03 7.64 o -3 -11 1 536.19 515.49 16.19 o -2 -11 1 262.89 252.66 11.33 o -1 -11 1 1390.10 1399.70 23.25 o 0 -11 1 1288.98 1341.25 22.67 o 1 -11 1 74.84 73.92 5.73 o 2 -11 1 2504.65 2560.61 43.63 o 3 -11 1 40.88 37.05 6.46 o 4 -11 1 303.10 281.72 24.11 o 5 -11 1 542.51 471.88 31.42 o 6 -11 1 571.07 564.25 36.30 o 7 -11 1 236.80 196.66 24.38 o 8 -11 1 185.99 166.59 25.73 o -8 -10 1 400.60 388.18 32.24 o -7 -10 1 1186.14 1132.83 52.28 o -6 -10 1 388.86 359.46 28.44 o -5 -10 1 1030.83 1074.67 32.55 o -4 -10 1 757.34 794.19 23.95 o -3 -10 1 1209.87 1215.62 26.33 o -2 -10 1 2002.22 1899.02 27.75 o -1 -10 1 256.95 245.92 8.25 o 0 -10 1 73.03 73.46 5.27 o 1 -10 1 953.29 988.48 21.04 o 2 -10 1 534.29 513.54 12.17 o 3 -10 1 1797.87 1839.78 42.62 o 4 -10 1 978.74 845.16 39.01 o 5 -10 1 171.47 157.65 20.32 o 6 -10 1 49.89 24.92 12.19 o 7 -10 1 856.43 757.93 41.99 o 8 -10 1 25.18 20.86 12.46 o -9 -9 1 266.20 196.66 26.28 o -8 -9 1 10.56 -4.33 8.67 o -7 -9 1 14.17 18.96 10.56 o -6 -9 1 571.06 577.52 33.86 o -5 -9 1 1376.60 1303.76 52.01 o -4 -9 1 526.00 517.75 20.15 o -3 -9 1 1205.02 1219.31 24.61 o -2 -9 1 1144.09 1173.34 18.87 o -1 -9 1 15.09 14.30 3.09 o 0 -9 1 1060.25 1074.46 20.60 o 1 -9 1 694.07 759.83 14.53 o 2 -9 1 1573.54 1524.66 26.35 o 3 -9 1 365.46 354.75 32.10 o 4 -9 1 242.69 276.03 21.40 o 5 -9 1 901.51 790.98 37.92 o 6 -9 1 685.21 678.83 37.92 o 7 -9 1 169.06 143.03 21.40 o 8 -9 1 229.07 187.72 23.84 o 9 -9 1 332.36 256.53 29.53 o -9 -8 1 35.31 31.42 12.73 o -8 -8 1 123.09 95.62 18.15 o -7 -8 1 2029.35 1945.21 69.35 o -6 -8 1 546.92 555.58 33.32 o -5 -8 1 1321.01 1290.22 50.11 o -4 -8 1 876.95 887.94 25.89 o -3 -8 1 51.49 53.15 5.43 o -2 -8 1 1321.01 1335.88 20.06 o -1 -8 1 661.56 661.78 12.79 o 0 -8 1 244.68 226.56 7.67 o 1 -8 1 348.93 361.65 9.30 o 2 -8 1 439.56 486.92 11.76 o 3 -8 1 180.43 180.04 11.11 o 4 -8 1 2116.66 1980.43 62.30 o 5 -8 1 559.38 523.62 29.80 o 6 -8 1 203.01 143.30 18.96 o 7 -8 1 649.66 649.04 36.57 o 8 -8 1 63.95 51.20 14.90 o 9 -8 1 333.17 330.21 30.07 o -9 -7 1 682.52 607.59 37.92 o -8 -7 1 427.30 409.58 30.34 o -7 -7 1 140.17 135.71 19.50 o -6 -7 1 161.15 137.88 10.29 o -5 -7 1 1214.98 1155.92 26.45 o -4 -7 1 723.92 724.72 15.49 o -3 -7 1 605.79 587.17 18.85 o -2 -7 1 501.46 558.00 10.61 o -1 -7 1 383.99 419.27 9.03 o 0 -7 1 3730.99 3889.04 46.85 o 1 -7 1 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