#------------------------------------------------------------------------------ #$Date: 2018-02-28 09:18:30 +0200 (Wed, 28 Feb 2018) $ #$Revision: 206693 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021048.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_2021048 _cell_angle_alpha 79.167 _cell_angle_beta 71.019 _cell_angle_gamma 84.080 _cell_length_a 7.3230 _cell_length_b 8.5983 _cell_length_c 10.0343 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.7853 _cod_data_source_file fn3253S3sup4.hkl _cod_data_source_block S3 _shelx_title ' ed6_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.69 _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 0 418.35 424.90 2.89 o 2 0 0 1317.03 1421.89 10.11 o 3 0 0 365.82 458.23 8.83 o 4 0 0 9.96 5.13 0.19 o 5 0 0 181.77 177.20 2.39 o 6 0 0 219.79 230.81 6.50 o 7 0 0 469.40 443.59 16.84 o 8 0 0 65.85 73.64 1.83 o -8 1 0 86.83 80.41 3.01 o -7 1 0 118.99 119.93 3.59 o -6 1 0 166.57 163.75 2.91 o -5 1 0 69.80 66.64 0.81 o -4 1 0 103.41 126.64 1.37 o -3 1 0 236.24 241.55 3.39 o -2 1 0 7731.76 6504.19 75.24 o -1 1 0 208.44 220.89 1.83 o 0 1 0 116.86 132.47 0.98 o 1 1 0 249.83 255.94 3.29 o 2 1 0 53.63 57.81 1.52 o 3 1 0 1653.47 1885.81 23.76 o 4 1 0 389.90 412.90 4.26 o 5 1 0 396.52 422.57 5.25 o 6 1 0 751.45 717.03 29.58 o 7 1 0 39.04 49.50 3.26 o 8 1 0 283.07 277.30 14.40 o -8 2 0 63.84 55.11 2.20 o -7 2 0 11.59 12.18 0.50 o -6 2 0 329.67 334.64 4.13 o -5 2 0 44.18 46.29 0.81 o -4 2 0 378.20 415.55 4.51 o -3 2 0 277.58 292.15 3.94 o -2 2 0 2134.27 2007.59 41.60 o -1 2 0 539.27 591.61 6.21 o 0 2 0 927.05 1053.49 8.99 o 1 2 0 1161.71 1109.15 31.82 o 2 2 0 141.41 123.69 2.49 o 3 2 0 21.16 18.48 0.47 o 4 2 0 695.72 687.18 13.50 o 5 2 0 371.11 379.36 14.16 o 6 2 0 331.52 359.69 21.64 o 7 2 0 206.08 219.50 10.46 o 8 2 0 22.42 24.15 1.45 o -8 3 0 382.17 369.37 29.93 o -7 3 0 2.95 3.09 0.29 o -6 3 0 47.61 49.04 0.89 o -5 3 0 599.07 612.17 6.66 o -4 3 0 504.51 515.29 5.82 o -3 3 0 106.71 116.86 1.88 o -2 3 0 842.94 787.24 11.15 o -1 3 0 0.27 1.52 0.10 o 0 3 0 625.66 667.70 7.30 o 1 3 0 257.32 208.32 5.39 o 2 3 0 276.03 308.86 2.79 o 3 3 0 59.73 61.94 1.78 o 4 3 0 972.81 929.69 31.11 o 5 3 0 228.42 240.61 11.15 o 6 3 0 413.66 409.97 20.80 o 7 3 0 255.89 268.96 18.01 o 8 3 0 12.18 13.22 1.00 o -7 4 0 1.88 1.71 0.19 o -6 4 0 74.82 73.27 1.05 o -5 4 0 553.79 578.35 8.20 o -4 4 0 27.67 31.23 0.61 o -3 4 0 110.46 107.83 1.89 o -2 4 0 213.88 186.73 3.33 o -1 4 0 114.35 98.87 0.98 o 0 4 0 29.62 26.13 0.36 o 1 4 0 394.00 395.67 8.96 o 2 4 0 271.77 277.10 4.44 o 3 4 0 50.36 45.53 1.49 o 4 4 0 836.96 852.00 52.12 o 5 4 0 657.95 654.76 33.85 o 6 4 0 164.95 168.68 15.94 o 7 4 0 2.21 2.52 0.45 o 8 4 0 53.28 54.77 3.13 o -7 5 0 7.90 7.82 0.47 o -6 5 0 69.93 63.63 0.99 o -5 5 0 9.16 10.83 0.40 o -4 5 0 397.09 413.32 6.21 o -3 5 0 102.17 97.75 1.96 o -2 5 0 1224.46 1152.81 20.81 o -1 5 0 608.15 590.19 5.76 o 0 5 0 14.76 13.71 0.28 o 1 5 0 249.81 230.28 4.32 o 2 5 0 503.45 490.17 9.34 o 3 5 0 1306.81 1257.54 40.53 o 4 5 0 130.96 122.60 2.83 o 5 5 0 625.04 605.00 27.46 o 6 5 0 366.65 352.35 8.31 o 7 5 0 19.24 19.63 1.53 o -7 6 0 9.57 8.62 0.91 o -6 6 0 2.81 2.79 0.24 o -5 6 0 49.83 47.35 0.87 o -4 6 0 557.32 583.28 9.98 o -3 6 0 224.86 215.95 5.31 o -2 6 0 134.20 119.24 3.26 o -1 6 0 22.37 22.10 0.76 o 0 6 0 18.80 22.36 0.61 o 1 6 0 17.56 15.53 0.65 o 2 6 0 542.96 511.25 11.80 o 3 6 0 573.36 565.24 17.75 o 4 6 0 77.71 70.66 2.24 o 5 6 0 80.01 78.80 5.83 o 6 6 0 243.60 224.75 13.19 o 7 6 0 96.86 96.09 4.58 o -6 7 0 35.47 34.54 1.53 o -5 7 0 77.06 74.93 2.47 o -4 7 0 132.88 136.13 4.59 o -3 7 0 72.18 77.08 2.49 o -2 7 0 120.68 102.74 2.36 o -1 7 0 0.12 0.28 0.16 o 0 7 0 143.93 129.76 3.26 o 1 7 0 322.51 326.93 13.61 o 2 7 0 49.93 44.24 1.77 o 3 7 0 566.87 541.10 18.68 o 4 7 0 1.70 1.11 0.41 o 5 7 0 0.57 0.89 0.33 o 6 7 0 42.20 40.34 3.01 o -5 8 0 37.33 38.43 1.70 o -4 8 0 94.81 97.91 4.68 o -3 8 0 58.36 56.64 1.88 o -2 8 0 4.89 4.77 0.42 o -1 8 0 0.50 1.55 0.28 o 0 8 0 48.62 46.47 1.52 o 1 8 0 1022.56 960.25 8.55 o 2 8 0 15.23 14.14 0.86 o 3 8 0 153.35 144.05 2.89 o 4 8 0 7.22 8.16 0.83 o 5 8 0 20.07 18.28 2.13 o 6 8 0 32.01 37.82 2.09 o -4 9 0 198.81 141.60 3.23 o -3 9 0 158.31 165.57 2.90 o -2 9 0 21.50 20.85 0.80 o -1 9 0 69.35 65.58 2.64 o 0 9 0 36.41 33.65 1.57 o 1 9 0 11.83 17.40 1.64 o 2 9 0 1.98 2.50 0.57 o 3 9 0 282.95 339.19 7.89 o 4 9 0 1.55 0.59 0.44 o -1 10 0 267.81 279.97 8.22 o 0 10 0 54.87 56.14 3.02 o 1 10 0 843.75 921.97 23.14 o 2 10 0 0.58 1.17 0.73 o 3 10 0 54.45 73.15 2.80 o -2 -10 1 105.07 140.51 5.66 o -1 -10 1 250.68 294.03 16.56 o 0 -10 1 28.26 30.25 2.06 o 1 -10 1 3.08 3.45 0.67 o -3 -9 1 67.91 77.38 3.45 o -2 -9 1 335.96 388.69 26.92 o -1 -9 1 4.21 5.30 0.61 o 0 -9 1 255.50 253.73 5.54 o 1 -9 1 3.62 3.89 0.42 o 2 -9 1 4.95 4.97 0.37 o 3 -9 1 5.27 6.79 0.56 o 4 -9 1 15.61 14.92 1.34 o -5 -8 1 1.64 1.06 0.53 o -4 -8 1 296.34 326.40 37.38 o -3 -8 1 123.06 116.74 2.87 o -2 -8 1 289.82 302.66 12.42 o -1 -8 1 0.91 1.89 0.47 o 0 -8 1 81.91 77.37 1.88 o 1 -8 1 41.63 39.06 1.54 o 2 -8 1 47.48 45.21 1.76 o 3 -8 1 432.39 420.96 18.83 o 4 -8 1 1.35 1.81 0.23 o 5 -8 1 59.76 58.21 5.26 o -6 -7 1 176.21 173.69 5.42 o -5 -7 1 330.85 289.15 5.85 o -4 -7 1 538.45 485.28 20.84 o -3 -7 1 47.97 46.00 1.85 o -2 -7 1 220.08 217.23 5.52 o -1 -7 1 43.53 46.51 1.94 o 0 -7 1 22.08 23.22 0.86 o 1 -7 1 274.65 263.02 6.48 o 2 -7 1 47.72 41.94 1.03 o 3 -7 1 532.45 519.26 14.73 o 4 -7 1 81.98 87.35 3.03 o 5 -7 1 38.48 40.14 1.71 o 6 -7 1 1.11 0.87 0.30 o -6 -6 1 220.40 218.36 8.34 o -5 -6 1 111.79 104.72 6.62 o -4 -6 1 416.78 408.10 15.47 o -3 -6 1 48.90 50.90 1.81 o -2 -6 1 547.62 555.11 9.36 o -1 -6 1 78.28 72.77 1.92 o 0 -6 1 62.86 55.88 0.94 o 1 -6 1 876.14 795.30 8.71 o 2 -6 1 419.41 442.35 11.66 o 3 -6 1 300.79 291.53 6.98 o 4 -6 1 6.54 7.79 0.35 o 5 -6 1 112.57 109.75 2.25 o 6 -6 1 44.08 41.22 0.94 o 7 -6 1 128.77 129.32 5.02 o -7 -5 1 18.65 19.27 2.21 o -6 -5 1 57.83 55.35 3.76 o -5 -5 1 335.34 310.59 8.11 o -4 -5 1 385.32 371.35 11.80 o -3 -5 1 75.73 73.21 2.22 o -2 -5 1 239.57 252.47 9.47 o -1 -5 1 80.04 66.23 1.03 o 0 -5 1 249.38 243.29 2.35 o 1 -5 1 87.19 67.42 0.83 o 2 -5 1 25.79 27.97 0.46 o 3 -5 1 303.06 281.44 5.97 o 4 -5 1 176.03 187.64 3.88 o 5 -5 1 504.06 535.80 6.95 o 6 -5 1 122.98 121.52 1.43 o 7 -5 1 92.06 88.44 1.13 o -8 -4 1 7.43 6.53 0.82 o -7 -4 1 17.29 17.43 0.97 o -6 -4 1 396.77 415.17 13.39 o -5 -4 1 207.43 182.94 8.44 o -4 -4 1 86.62 94.11 4.16 o -3 -4 1 329.41 331.18 10.06 o -2 -4 1 0.38 1.86 0.24 o -1 -4 1 28.86 25.21 0.33 o 0 -4 1 689.87 761.03 11.77 o 1 -4 1 2400.33 2314.64 26.40 o 2 -4 1 84.16 84.00 1.60 o 3 -4 1 105.75 96.11 1.64 o 4 -4 1 122.90 126.63 2.00 o 5 -4 1 10.34 11.24 0.39 o 6 -4 1 0.70 1.42 0.18 o 7 -4 1 265.26 264.22 3.99 o 8 -4 1 2.26 2.94 0.43 o -8 -3 1 48.55 48.64 2.75 o -7 -3 1 24.56 26.89 1.20 o -6 -3 1 319.44 340.88 22.00 o -5 -3 1 533.10 513.57 5.31 o -4 -3 1 94.95 95.50 3.20 o -3 -3 1 284.35 320.43 7.06 o -2 -3 1 286.95 315.85 4.49 o -1 -3 1 962.33 1000.31 5.19 o 0 -3 1 55.91 72.43 1.13 o 1 -3 1 1013.21 1026.35 7.75 o 2 -3 1 123.42 125.82 1.91 o 3 -3 1 22.28 21.60 0.40 o 4 -3 1 274.18 258.00 3.64 o 5 -3 1 138.02 138.74 1.55 o 6 -3 1 21.25 22.41 0.53 o 7 -3 1 146.32 135.94 1.92 o 8 -3 1 62.14 64.73 1.98 o -8 -2 1 179.65 208.59 12.88 o -7 -2 1 805.04 744.33 41.34 o -6 -2 1 214.43 236.95 11.60 o -5 -2 1 840.59 871.98 13.59 o -4 -2 1 54.42 71.04 1.36 o -3 -2 1 107.96 130.92 3.54 o -2 -2 1 74.11 87.49 2.30 o -1 -2 1 1774.16 1790.77 11.52 o 0 -2 1 813.36 902.21 4.42 o 1 -2 1 84.00 74.67 0.93 o 2 -2 1 309.06 313.84 3.57 o 3 -2 1 185.75 195.28 3.19 o 4 -2 1 27.81 31.36 0.45 o 5 -2 1 386.76 405.67 6.54 o 6 -2 1 130.85 133.66 1.63 o 7 -2 1 242.42 233.07 3.43 o 8 -2 1 8.61 10.70 0.53 o -8 -1 1 303.87 319.88 4.07 o -7 -1 1 237.87 238.32 5.02 o -6 -1 1 142.69 144.58 3.34 o -5 -1 1 141.25 138.19 3.93 o -4 -1 1 447.71 555.57 6.65 o -3 -1 1 561.45 656.18 9.28 o -2 -1 1 11.84 14.20 0.37 o -1 -1 1 4772.85 4602.71 33.09 o 0 -1 1 1325.01 1472.22 6.07 o 1 -1 1 7190.00 8764.10 273.94 o 2 -1 1 1.38 1.92 0.10 o 3 -1 1 1.59 5.68 0.20 o 4 -1 1 133.51 162.91 2.65 o 5 -1 1 553.33 555.74 6.34 o 6 -1 1 172.32 184.05 2.80 o 7 -1 1 218.21 214.63 4.83 o 8 -1 1 55.71 47.30 1.12 o -8 0 1 34.93 40.37 2.28 o -7 0 1 451.53 428.85 18.46 o -6 0 1 1.25 1.78 0.22 o -5 0 1 0.28 0.84 0.14 o -4 0 1 235.98 300.68 3.90 o -3 0 1 536.13 611.65 5.88 o -2 0 1 2.57 4.15 0.12 o -1 0 1 15.31 23.26 0.33 o 0 0 1 28.69 29.78 0.41 o 1 0 1 167.23 192.86 1.71 o 2 0 1 373.27 408.07 4.26 o 3 0 1 916.31 946.64 18.73 o 4 0 1 623.40 785.08 22.18 o 5 0 1 1080.08 1181.79 13.35 o 6 0 1 58.73 68.40 1.61 o 7 0 1 216.57 209.88 8.17 o 8 0 1 26.71 21.89 1.27 o 9 0 1 4.49 4.95 0.50 o -8 1 1 13.33 13.35 0.65 o -7 1 1 128.37 123.46 3.54 o -6 1 1 4.16 4.81 0.31 o -5 1 1 1.05 1.70 0.18 o -4 1 1 0.63 0.55 0.08 o -3 1 1 266.68 295.63 3.87 o 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0.74 o 0 3 1 25.33 24.61 0.53 o 1 3 1 27.20 28.79 1.61 o 2 3 1 742.31 747.06 10.10 o 3 3 1 79.34 67.71 2.43 o 4 3 1 1169.08 1084.92 41.73 o 5 3 1 237.74 223.45 10.83 o 6 3 1 3.69 6.39 0.97 o 7 3 1 25.67 24.73 1.17 o 8 3 1 13.83 13.89 0.98 o -7 4 1 0.12 0.72 0.16 o -6 4 1 94.22 84.27 1.10 o -5 4 1 1760.20 1784.50 16.90 o -4 4 1 0.82 1.49 0.15 o -3 4 1 688.70 712.48 10.20 o -2 4 1 197.95 202.84 2.70 o -1 4 1 1098.07 1049.08 20.20 o 0 4 1 463.27 458.34 4.57 o 1 4 1 457.29 458.83 8.08 o 2 4 1 3244.55 3253.30 81.78 o 3 4 1 852.25 842.03 13.86 o 4 4 1 513.48 493.56 30.67 o 5 4 1 29.40 26.82 1.40 o 6 4 1 578.01 626.80 31.25 o 7 4 1 38.49 38.89 2.74 o 8 4 1 324.86 349.34 9.17 o -7 5 1 185.76 173.93 4.23 o -6 5 1 19.89 19.16 0.54 o -5 5 1 153.58 160.37 1.58 o -4 5 1 182.50 190.05 2.97 o -3 5 1 391.33 391.97 6.72 o -2 5 1 35.05 38.05 1.04 o -1 5 1 156.98 147.36 2.15 o 0 5 1 202.40 192.77 1.96 o 1 5 1 631.13 567.81 10.94 o 2 5 1 39.04 25.40 0.66 o 3 5 1 761.98 663.27 12.12 o 4 5 1 562.01 564.30 9.30 o 5 5 1 563.18 527.64 9.71 o 6 5 1 148.09 129.31 5.30 o 7 5 1 0.24 0.61 0.29 o 8 5 1 403.69 435.01 8.84 o -6 6 1 68.03 65.22 1.24 o -5 6 1 134.30 143.87 2.53 o -4 6 1 15.55 16.10 0.59 o -3 6 1 36.42 40.29 0.98 o -2 6 1 12.74 13.52 0.51 o -1 6 1 153.56 139.42 3.47 o 0 6 1 253.36 233.27 4.87 o 1 6 1 621.16 539.45 11.30 o 2 6 1 1114.92 970.31 21.37 o 3 6 1 324.21 307.74 10.00 o 4 6 1 217.21 209.06 4.14 o 5 6 1 413.51 368.90 8.16 o 6 6 1 311.91 291.66 9.79 o 7 6 1 9.58 9.66 1.76 o -6 7 1 2.29 0.96 0.25 o -5 7 1 184.18 191.19 4.88 o -4 7 1 194.07 198.57 4.81 o -3 7 1 7.51 6.26 0.35 o -2 7 1 16.47 15.97 0.60 o -1 7 1 193.40 191.71 5.88 o 0 7 1 319.77 308.24 7.81 o 1 7 1 465.96 443.63 19.73 o 2 7 1 911.69 830.89 8.08 o 3 7 1 81.64 87.90 3.58 o 4 7 1 8.16 9.78 0.64 o 5 7 1 0.83 0.88 0.34 o 6 7 1 403.46 357.20 9.99 o 7 7 1 0.48 0.36 0.29 o -5 8 1 33.75 34.09 1.55 o -4 8 1 119.63 119.01 5.91 o -3 8 1 60.56 51.38 2.05 o -2 8 1 4.89 6.62 0.51 o -1 8 1 86.00 88.61 3.18 o 0 8 1 176.93 176.05 6.90 o 1 8 1 0.32 0.86 0.43 o 2 8 1 74.50 74.54 3.48 o 3 8 1 2.77 3.58 0.40 o 4 8 1 41.71 42.95 1.57 o 5 8 1 31.37 31.19 1.96 o 6 8 1 172.69 165.95 5.36 o -4 9 1 1.11 2.08 0.54 o -3 9 1 51.14 47.51 3.76 o -2 9 1 154.39 160.69 3.79 o -1 9 1 30.74 30.29 2.06 o 0 9 1 1258.85 1130.98 24.81 o 1 9 1 33.85 32.76 2.03 o 2 9 1 231.00 221.13 4.94 o 3 9 1 0.64 1.22 0.60 o 4 9 1 46.24 55.10 2.85 o 5 9 1 29.32 29.35 2.16 o -2 10 1 230.16 223.86 8.60 o -1 10 1 0.48 0.57 0.25 o 0 10 1 82.07 87.48 2.87 o 1 10 1 9.52 8.79 0.74 o 2 10 1 8.06 10.78 1.12 o 3 10 1 3.19 5.05 0.84 o -1 -10 2 138.30 167.24 3.97 o 0 -10 2 29.39 33.48 1.83 o -3 -9 2 227.80 292.56 6.00 o -2 -9 2 99.29 95.47 9.36 o -1 -9 2 111.93 96.27 14.79 o 0 -9 2 86.38 85.90 6.32 o 1 -9 2 2.99 3.51 0.34 o 2 -9 2 299.85 314.82 3.55 o 3 -9 2 7.36 6.48 0.56 o 4 -9 2 29.85 28.51 1.74 o -4 -8 2 232.04 195.92 5.87 o -3 -8 2 19.59 21.74 1.10 o -2 -8 2 11.63 10.48 1.42 o -1 -8 2 0.08 0.49 0.32 o 0 -8 2 166.23 138.66 4.55 o 1 -8 2 9.79 10.37 0.62 o 2 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