#------------------------------------------------------------------------------ #$Date: 2021-03-02 08:05:08 +0200 (Tue, 02 Mar 2021) $ #$Revision: 262344 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108784.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_2108784 _cell_angle_alpha 70.187 _cell_angle_beta 82.585 _cell_angle_gamma 79.659 _cell_length_a 8.2959 _cell_length_b 10.1989 _cell_length_c 10.3466 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file lo50862sup3.hkl _cod_data_source_block 2 _shelx_title ' shelxt_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.55 _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 93.27 95.89 0.74 o 2 0 0 2586.57 2501.07 33.83 o 3 0 0 1528.33 1600.89 19.18 o 4 0 0 629.00 611.92 6.81 o 5 0 0 2.83 7.40 0.78 o 6 0 0 2198.78 2103.48 46.38 o 7 0 0 976.87 870.13 43.38 o 8 0 0 517.85 563.45 38.46 o 9 0 0 33.58 38.58 8.51 o -9 1 0 0.04 0.65 1.60 o -8 1 0 250.67 255.94 13.74 o -7 1 0 918.17 897.21 52.42 o -6 1 0 3723.73 3472.39 104.76 o -5 1 0 226.91 233.63 4.68 o -4 1 0 2545.51 2604.21 40.49 o -3 1 0 254.97 258.33 2.49 o -2 1 0 729.71 647.55 5.94 o -1 1 0 2.58 9.09 0.34 o 0 1 0 6785.37 6979.34 126.24 o 1 1 0 7149.59 8246.90 195.50 o 2 1 0 13840.05 15838.37 526.60 o 3 1 0 47.30 49.38 1.11 o 4 1 0 30.35 22.79 1.17 o 5 1 0 5.27 2.89 0.72 o 6 1 0 791.22 774.49 13.28 o 7 1 0 485.11 472.91 22.82 o 8 1 0 14.08 11.32 3.22 o 9 1 0 12.59 11.71 6.78 o -9 2 0 26.46 25.07 3.07 o -8 2 0 288.63 300.20 10.98 o -7 2 0 2.21 7.42 3.72 o -6 2 0 266.34 275.05 8.81 o -5 2 0 1051.55 1006.18 18.96 o -4 2 0 702.40 711.47 8.93 o -3 2 0 102.17 118.29 1.97 o -2 2 0 3584.54 3721.90 60.35 o -1 2 0 483.34 464.08 8.36 o 0 2 0 162.29 125.32 1.86 o 1 2 0 64.88 84.32 1.21 o 2 2 0 15390.54 17602.41 608.40 o 3 2 0 4.43 4.37 0.47 o 4 2 0 399.56 418.88 5.73 o 5 2 0 69.11 62.55 1.34 o 6 2 0 346.97 344.63 9.23 o 7 2 0 82.14 86.94 5.72 o 8 2 0 124.47 131.75 6.95 o 9 2 0 657.18 660.62 76.86 o -9 3 0 204.10 168.14 30.88 o -8 3 0 55.62 55.61 4.09 o -7 3 0 610.38 583.86 38.48 o -6 3 0 265.71 262.29 9.65 o -5 3 0 734.03 717.87 17.58 o -4 3 0 2041.91 2172.28 45.01 o -3 3 0 654.70 664.15 9.54 o -2 3 0 139.01 150.49 3.17 o -1 3 0 575.97 629.63 7.40 o 0 3 0 68.93 66.56 1.45 o 1 3 0 1048.37 1053.14 11.08 o 2 3 0 451.84 438.46 4.71 o 3 3 0 7187.54 7962.24 213.28 o 4 3 0 1377.64 1619.22 25.02 o 5 3 0 679.17 639.88 9.35 o 6 3 0 91.92 92.29 3.86 o 7 3 0 55.46 49.31 3.19 o 8 3 0 2.44 10.06 2.46 o 9 3 0 316.77 332.82 10.58 o -8 4 0 21.75 18.44 2.64 o -7 4 0 409.42 394.53 30.81 o -6 4 0 190.63 192.64 10.18 o -5 4 0 583.58 558.80 24.64 o -4 4 0 368.39 392.70 9.36 o -3 4 0 4041.20 4028.43 94.35 o -2 4 0 331.91 318.33 6.32 o -1 4 0 525.56 538.59 11.06 o 0 4 0 36.09 33.65 1.16 o 1 4 0 167.12 159.70 2.73 o 2 4 0 915.33 902.84 11.97 o 3 4 0 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0 843.20 825.49 16.69 o 5 6 0 0.05 0.22 1.87 o 6 6 0 451.69 442.93 19.99 o 7 6 0 54.97 54.36 3.90 o 8 6 0 249.58 235.51 16.60 o 9 6 0 16.29 18.69 2.57 o -6 7 0 115.78 113.95 8.57 o -5 7 0 6.60 6.16 2.61 o -4 7 0 329.05 323.04 12.33 o -3 7 0 481.02 474.88 15.85 o -2 7 0 3282.54 3295.03 145.54 o -1 7 0 53.95 62.56 7.40 o 0 7 0 73.68 60.64 4.58 o 1 7 0 5.19 9.94 3.64 o 2 7 0 229.67 219.37 15.15 o 3 7 0 81.31 83.91 3.81 o 4 7 0 568.87 537.25 12.94 o 5 7 0 259.69 256.13 11.84 o 6 7 0 180.71 176.56 12.61 o 7 7 0 0.50 3.70 2.59 o 8 7 0 92.56 91.62 10.48 o -6 8 0 86.74 64.59 6.29 o -5 8 0 35.65 34.98 3.25 o -4 8 0 196.57 178.36 13.16 o -3 8 0 14.03 14.36 3.25 o -2 8 0 786.41 823.10 29.29 o -1 8 0 38.21 40.42 5.39 o 0 8 0 2077.44 2186.12 88.37 o 1 8 0 0.50 6.65 8.57 o 2 8 0 0.46 0.25 2.60 o 3 8 0 18.97 20.60 2.79 o 4 8 0 169.30 175.12 6.13 o 5 8 0 65.62 70.80 4.46 o 6 8 0 96.86 100.02 4.82 o 7 8 0 463.68 466.21 21.09 o 8 8 0 129.58 132.03 5.23 o -5 9 0 4.98 11.46 4.56 o -4 9 0 3.50 6.06 2.96 o 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-10 1 394.61 440.66 22.99 o 1 -10 1 349.74 400.37 22.31 o 2 -10 1 6.21 14.79 5.79 o 3 -10 1 260.95 249.25 48.69 o -6 -9 1 9.68 11.34 1.45 o -5 -9 1 444.00 427.14 12.73 o -4 -9 1 19.06 19.80 3.12 o -3 -9 1 1163.82 1143.36 71.08 o -2 -9 1 146.79 161.08 11.53 o -1 -9 1 912.75 1006.70 48.14 o 0 -9 1 497.53 515.21 36.18 o 1 -9 1 1167.47 1242.50 45.85 o 2 -9 1 23.23 22.93 4.38 o 3 -9 1 87.89 96.86 6.52 o 4 -9 1 26.00 24.97 2.59 o -7 -8 1 264.66 255.10 9.31 o -6 -8 1 0.10 2.13 1.89 o -5 -8 1 511.90 496.59 12.56 o -4 -8 1 27.70 34.83 5.46 o -3 -8 1 578.33 561.88 32.18 o -2 -8 1 17.51 20.69 4.71 o -1 -8 1 188.11 203.04 10.37 o 0 -8 1 26.44 33.14 4.57 o 1 -8 1 874.55 941.48 42.16 o 2 -8 1 92.44 100.25 6.49 o 3 -8 1 520.52 515.82 33.53 o 4 -8 1 231.32 225.03 23.73 o 5 -8 1 1.15 2.46 1.63 o -8 -7 1 1.57 0.22 4.01 o -7 -7 1 89.50 105.10 7.36 o -6 -7 1 111.74 99.04 3.99 o -5 -7 1 367.31 378.28 10.78 o -4 -7 1 185.45 180.19 7.10 o -3 -7 1 564.48 542.89 21.61 o -2 -7 1 191.20 181.63 6.66 o -1 -7 1 251.17 255.28 16.24 o 0 -7 1 0.73 -0.56 4.07 o 1 -7 1 666.36 696.32 26.53 o 2 -7 1 2.97 5.42 2.79 o 3 -7 1 774.55 763.19 35.61 o 4 -7 1 206.08 195.31 8.30 o 5 -7 1 7.66 8.14 2.31 o 6 -7 1 208.85 172.00 34.70 o -8 -6 1 476.85 465.88 26.95 o -7 -6 1 452.39 424.55 12.35 o -6 -6 1 39.92 42.78 2.85 o -5 -6 1 118.14 108.08 4.58 o -4 -6 1 50.80 44.74 2.37 o -3 -6 1 136.60 148.19 7.09 o -2 -6 1 1269.64 1208.44 23.32 o -1 -6 1 184.12 169.38 4.00 o 0 -6 1 642.35 587.56 19.54 o 1 -6 1 65.03 72.93 3.56 o 2 -6 1 1181.11 1111.73 29.84 o 3 -6 1 914.41 862.89 39.63 o 4 -6 1 105.23 104.59 6.20 o 5 -6 1 6.73 6.24 2.17 o 6 -6 1 79.95 69.77 10.75 o 7 -6 1 84.00 86.78 10.97 o -9 -5 1 26.14 17.87 1.91 o -8 -5 1 157.30 167.44 8.09 o -7 -5 1 3.31 1.98 1.77 o -6 -5 1 1087.57 1036.48 40.09 o -5 -5 1 1.27 3.66 1.60 o -4 -5 1 1053.06 1045.13 21.22 o -3 -5 1 0.16 3.94 0.87 o -2 -5 1 1878.56 1843.01 28.14 o -1 -5 1 133.11 132.34 2.25 o 0 -5 1 620.63 577.31 13.23 o 1 -5 1 482.57 491.46 8.30 o 2 -5 1 1547.75 1488.61 32.72 o 3 -5 1 9.85 10.35 1.36 o 4 -5 1 1760.88 1748.08 55.90 o 5 -5 1 178.70 167.26 6.49 o 6 -5 1 13.42 11.22 1.98 o 7 -5 1 48.40 46.17 14.18 o 8 -5 1 7.27 7.77 3.33 o -9 -4 1 98.40 82.09 3.82 o -8 -4 1 407.75 419.21 11.93 o -7 -4 1 482.31 471.11 23.29 o -6 -4 1 787.48 800.31 19.46 o -5 -4 1 2.98 6.97 1.61 o -4 -4 1 5461.69 5707.50 136.03 o -3 -4 1 2112.62 2244.83 36.76 o -2 -4 1 3002.14 3023.48 55.01 o -1 -4 1 845.22 798.16 15.07 o 0 -4 1 2035.33 1969.26 25.29 o 1 -4 1 66.04 44.08 1.09 o 2 -4 1 569.85 546.61 8.80 o 3 -4 1 2156.60 2100.64 40.80 o 4 -4 1 1162.97 1160.12 27.68 o 5 -4 1 90.38 96.50 4.19 o 6 -4 1 51.59 48.69 4.02 o 7 -4 1 102.25 114.76 7.82 o 8 -4 1 2.90 4.69 2.13 o -9 -3 1 304.27 289.43 15.02 o -8 -3 1 190.66 209.72 8.76 o -7 -3 1 1097.18 1010.93 32.08 o -6 -3 1 513.65 529.16 12.85 o -5 -3 1 276.81 251.42 5.38 o -4 -3 1 3907.75 4031.69 83.16 o -3 -3 1 1857.73 1915.99 29.82 o -2 -3 1 3918.15 4172.38 80.81 o -1 -3 1 1780.91 1762.37 28.44 o 0 -3 1 144.13 125.43 1.74 o 1 -3 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71.22 67.22 1.95 o -4 1 1 609.86 586.17 7.49 o -3 1 1 476.90 547.80 6.18 o -2 1 1 3138.17 3240.50 52.96 o -1 1 1 137.09 142.90 1.66 o 0 1 1 374.87 388.73 3.43 o 1 1 1 170.19 197.51 1.39 o 2 1 1 442.43 423.10 4.36 o 3 1 1 513.31 521.07 5.71 o 4 1 1 41.96 28.73 0.94 o 5 1 1 463.73 517.77 6.14 o 6 1 1 457.04 429.40 9.05 o 7 1 1 138.96 135.56 6.14 o 8 1 1 82.74 88.45 5.98 o 9 1 1 0.77 2.64 1.94 o -9 2 1 129.71 110.83 13.93 o -8 2 1 1121.07 1181.90 42.15 o -7 2 1 233.33 226.47 8.10 o -6 2 1 792.78 816.00 25.45 o -5 2 1 8.68 12.37 2.22 o -4 2 1 2179.25 2165.38 44.34 o -3 2 1 1289.80 1441.27 17.73 o -2 2 1 2018.38 2025.58 26.06 o -1 2 1 2017.58 2348.55 29.03 o 0 2 1 3641.38 4053.90 59.15 o 1 2 1 466.41 480.21 3.67 o 2 2 1 1972.57 1964.34 24.52 o 3 2 1 260.12 326.77 3.11 o 4 2 1 1269.91 1287.14 16.17 o 5 2 1 1068.75 1002.62 13.54 o 6 2 1 6.98 18.40 2.25 o 7 2 1 339.37 345.53 13.02 o 8 2 1 407.87 404.98 12.97 o 9 2 1 313.81 327.69 39.57 o -9 3 1 31.38 25.39 2.96 o -8 3 1 654.59 629.58 56.52 o 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