#------------------------------------------------------------------------------ #$Date: 2021-05-14 07:50:23 +0300 (Fri, 14 May 2021) $ #$Revision: 265211 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108802.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_2108802 _cell_angle_alpha 90.000 _cell_angle_beta 94.427 _cell_angle_gamma 90.000 _cell_length_a 17.9016 _cell_length_b 5.8824 _cell_length_c 25.4871 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file bm5139ep8psup4.hkl _cod_data_source_block ep8p _shelx_title ' testm1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 865.07 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 195.98 -3.83 54.17 o 2 0 0 37157.02 37500.28 1045.56 o 3 0 0 228.71 204.30 23.93 o 4 0 0 16127.19 15674.12 460.48 o 5 0 0 1138.75 1129.93 79.62 o 6 0 0 2940.95 2843.99 86.40 o 7 0 0 2865.86 2708.11 99.57 o 8 0 0 948.76 872.68 78.51 o 9 0 0 1798.08 1880.23 90.86 o 10 0 0 37328.98 38140.11 790.73 o 11 0 0 1512.13 1662.66 100.67 o 12 0 0 55036.26 55344.74 1305.85 o 13 0 0 291.57 319.82 66.19 o 14 0 0 30530.44 30010.91 972.99 o 15 0 0 2.54 -70.69 76.08 o 16 0 0 18621.39 18417.73 636.11 o 17 0 0 787.64 757.02 118.13 o 18 0 0 13103.63 12414.20 408.01 o 19 0 0 2758.26 2804.19 193.89 o 20 0 0 1555.86 1549.32 224.33 o 21 0 0 1248.50 1158.09 151.10 o 22 0 0 307.02 110.74 116.54 o 23 0 0 1822.47 1611.14 183.62 o 1 1 0 522.26 638.98 26.06 o 2 1 0 3266.98 4274.45 61.97 o 3 1 0 2469.81 2642.61 53.75 o 4 1 0 14107.58 13947.29 196.31 o 5 1 0 2376.16 2377.44 50.65 o 6 1 0 42248.31 42990.12 577.70 o 7 1 0 9822.60 9503.37 156.69 o 8 1 0 34557.30 34422.22 537.72 o 9 1 0 3131.63 3049.39 81.93 o 10 1 0 12192.24 11530.18 210.72 o 11 1 0 2762.65 2615.86 87.32 o 12 1 0 8714.66 7905.72 166.39 o 13 1 0 2813.53 2688.55 107.65 o 14 1 0 1925.76 2155.16 94.50 o 15 1 0 520.62 479.73 60.91 o 16 1 0 872.37 896.52 91.37 o 17 1 0 202.81 229.18 65.09 o 18 1 0 3218.07 3210.66 132.31 o 19 1 0 27.58 32.58 58.62 o 20 1 0 3956.80 4150.02 201.37 o 21 1 0 692.59 703.35 93.83 o 22 1 0 2118.94 1955.21 146.99 o 0 2 0 2039.54 2417.31 61.12 o 1 2 0 57688.71 58263.60 702.53 o 2 2 0 599.85 856.53 48.06 o 3 2 0 32581.37 33105.93 390.31 o 4 2 0 342.57 337.62 18.18 o 5 2 0 9974.27 10012.28 143.89 o 6 2 0 444.91 484.65 28.47 o 7 2 0 2661.83 2785.83 64.97 o 8 2 0 535.18 578.56 36.32 o 9 2 0 6767.10 6895.92 131.59 o 10 2 0 379.67 515.27 53.93 o 11 2 0 8176.90 8346.91 160.37 o 12 2 0 262.05 218.67 43.09 o 13 2 0 17564.17 17665.14 295.61 o 14 2 0 337.52 264.91 48.69 o 15 2 0 10405.97 10381.90 202.83 o 16 2 0 27.84 28.85 51.30 o 17 2 0 6386.03 6569.56 187.17 o 18 2 0 348.09 381.89 72.04 o 19 2 0 429.35 475.92 80.44 o 20 2 0 860.98 809.59 92.50 o 21 2 0 281.67 313.84 80.50 o 22 2 0 412.11 428.01 92.76 o 1 3 0 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307.71 352.07 94.10 o 14 4 0 58.14 95.39 66.39 o 15 4 0 11.79 -9.66 62.03 o 16 4 0 49.25 38.09 66.68 o 17 4 0 27.80 -58.27 65.80 o 18 4 0 71.97 95.50 118.32 o 19 4 0 25.84 2.85 77.71 o 1 5 0 615.13 643.95 53.84 o 2 5 0 1108.69 1114.17 68.87 o 3 5 0 1539.70 1731.49 68.44 o 4 5 0 535.87 579.97 54.40 o 5 5 0 5923.45 5684.49 122.80 o 6 5 0 5150.88 4969.24 158.90 o 7 5 0 15137.58 15119.70 385.75 o 8 5 0 237.86 282.52 61.93 o 9 5 0 3004.05 3067.54 136.96 o 10 5 0 60.54 -43.67 55.53 o 11 5 0 2851.37 3103.40 147.94 o 12 5 0 5.02 11.24 63.46 o 13 5 0 57.38 175.92 68.47 o 14 5 0 295.69 466.23 102.33 o 15 5 0 34.05 61.20 92.69 o 16 5 0 513.12 305.34 88.81 o 17 5 0 861.18 873.59 110.05 o 0 6 0 536.68 557.75 84.33 o 1 6 0 6532.86 6876.29 166.97 o 2 6 0 4.75 27.99 44.88 o 3 6 0 2497.69 2778.83 130.31 o 4 6 0 21.91 52.16 66.94 o 5 6 0 906.77 1051.43 90.36 o 6 6 0 1706.35 1714.84 107.62 o 7 6 0 751.97 662.78 101.26 o 8 6 0 85.42 163.99 57.98 o 9 6 0 543.70 677.68 82.48 o 10 6 0 1.34 5.58 57.34 o 11 6 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285.80 o -3 1 1 8365.53 8741.66 142.60 o -2 1 1 105856.21 111493.05 1319.41 o -1 1 1 1061.40 1032.24 22.71 o 0 1 1 11380.36 11828.85 171.64 o 1 1 1 6377.09 6769.00 97.86 o 2 1 1 984.01 1026.99 25.74 o 3 1 1 4700.07 5077.26 82.79 o 4 1 1 2252.85 2556.53 50.52 o 5 1 1 766.68 893.13 33.22 o 6 1 1 3113.65 2972.70 61.38 o 7 1 1 1828.05 1787.23 51.74 o 8 1 1 25031.49 25081.47 373.70 o 9 1 1 3578.41 3524.45 114.40 o 10 1 1 24865.50 24205.94 396.12 o 11 1 1 4085.15 3857.44 102.41 o 12 1 1 18493.88 17734.96 310.27 o 13 1 1 1386.79 1540.89 96.12 o 14 1 1 6585.71 6553.21 156.55 o 15 1 1 339.08 479.20 68.42 o 16 1 1 3046.17 3202.53 131.85 o 17 1 1 20.58 -8.26 58.51 o 18 1 1 696.19 658.26 94.79 o 19 1 1 929.24 795.01 83.69 o 20 1 1 1345.23 1347.00 100.90 o 21 1 1 1499.40 1377.21 140.48 o 22 1 1 4462.29 4440.25 192.61 o -22 2 1 2372.61 2309.27 198.15 o -21 2 1 608.67 699.89 91.57 o -20 2 1 1178.62 1252.67 140.47 o -19 2 1 639.28 758.86 85.12 o -18 2 1 90.55 36.29 63.16 o -17 2 1 517.32 505.54 73.66 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