#------------------------------------------------------------------------------ #$Date: 2022-01-29 05:14:27 +0200 (Sat, 29 Jan 2022) $ #$Revision: 272347 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/61/1566189.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_1566189 _cell_angle_alpha 90.000 _cell_angle_beta 93.940 _cell_angle_gamma 90.000 _cell_length_a 4.7848 _cell_length_b 13.5228 _cell_length_c 13.2538 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7778 _cod_data_source_file gg4007Isup2.hkl _cod_data_source_block I _shelx_title ' s1 in P21 No4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.74 _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 1 -17 0 36.96 57.65 31.48 o 0 -16 0 11.99 28.23 41.25 o 1 -16 0 6.67 60.48 40.73 o 2 -16 0 16.86 49.84 26.26 o 1 -15 0 72.08 179.08 43.91 o 2 -15 0 41.45 81.05 44.96 o 3 -15 0 0.34 45.99 52.40 o 0 -14 0 327.32 364.16 32.16 o 1 -14 0 206.68 279.12 26.78 o 2 -14 0 93.46 125.61 45.80 o 3 -14 0 208.15 342.23 122.51 o 1 -13 0 393.25 444.58 27.18 o 2 -13 0 12.96 29.65 29.02 o 3 -13 0 68.90 81.78 56.34 o 4 -13 0 44.45 137.44 55.25 o 0 -12 0 120.35 137.53 25.23 o 1 -12 0 178.18 226.62 22.55 o 2 -12 0 76.96 116.40 24.17 o 3 -12 0 66.49 85.28 33.40 o 4 -12 0 65.25 111.67 37.00 o 1 -11 0 521.02 564.84 29.43 o 2 -11 0 129.25 155.12 31.53 o 3 -11 0 28.31 38.39 31.18 o 4 -11 0 8.35 47.27 55.31 o 0 -10 0 1760.55 1716.10 46.14 o 1 -10 0 193.33 191.38 18.48 o 2 -10 0 417.30 410.14 25.59 o 3 -10 0 224.67 230.23 32.17 o 4 -10 0 12.28 27.50 26.05 o 5 -10 0 16.29 -11.88 51.31 o 1 -9 0 139.35 141.30 16.08 o 2 -9 0 226.42 249.55 25.07 o 3 -9 0 10.74 10.70 20.61 o 4 -9 0 86.23 127.58 26.33 o 5 -9 0 132.66 263.64 82.28 o 0 -8 0 276.18 244.63 19.19 o 1 -8 0 49.87 55.51 13.73 o 2 -8 0 34.04 35.36 14.81 o 3 -8 0 313.58 305.09 23.77 o 4 -8 0 10.81 47.35 29.73 o 5 -8 0 81.10 116.33 126.85 o 1 -7 0 688.04 676.53 25.40 o 2 -7 0 205.47 197.45 13.71 o 3 -7 0 82.11 86.74 19.26 o 4 -7 0 4.47 22.41 17.57 o 5 -7 0 38.79 57.94 103.36 o 0 -6 0 1799.58 1755.47 48.34 o 1 -6 0 1304.72 1297.88 28.27 o 2 -6 0 174.68 172.07 12.59 o 3 -6 0 43.74 61.11 14.07 o 4 -6 0 430.28 465.51 26.26 o 5 -6 0 105.62 101.63 29.65 o 1 -5 0 4070.60 4041.34 56.73 o 2 -5 0 121.91 122.39 11.48 o 3 -5 0 325.33 346.35 17.95 o 4 -5 0 109.54 139.35 17.28 o 5 -5 0 2.72 14.11 27.59 o 0 -4 0 1591.60 1584.16 33.82 o 1 -4 0 1083.13 1111.47 21.25 o 2 -4 0 520.01 514.24 18.27 o 3 -4 0 280.52 275.65 16.00 o 4 -4 0 274.86 286.15 18.32 o 5 -4 0 113.43 153.09 49.50 o 1 -3 0 2114.90 1996.37 27.77 o 2 -3 0 420.72 415.64 17.38 o 3 -3 0 2.35 -2.56 12.31 o 4 -3 0 14.72 26.30 20.27 o 5 -3 0 78.00 112.41 25.85 o 6 -3 0 14.79 9.88 32.26 o 0 -2 0 1083.74 1052.50 22.14 o 1 -2 0 545.77 478.58 19.00 o 2 -2 0 326.16 316.97 15.80 o 3 -2 0 285.94 308.69 16.05 o 4 -2 0 63.66 66.61 27.48 o 5 -2 0 39.02 55.02 36.29 o 6 -2 0 56.80 24.27 33.15 o 1 -1 0 11535.55 10739.60 113.14 o 2 -1 0 2747.50 2669.05 46.76 o 3 -1 0 366.16 370.84 20.70 o 4 -1 0 490.08 522.96 31.28 o 5 -1 0 48.67 68.26 28.41 o 6 -1 0 8.33 -18.21 35.65 o 1 0 0 2407.96 2285.36 54.23 o 2 0 0 8633.59 8965.23 113.19 o 3 0 0 95.81 144.02 16.31 o 4 0 0 101.30 100.83 23.15 o 5 0 0 61.95 71.71 28.24 o 6 0 0 37.12 52.30 32.56 o 1 1 0 11607.64 11278.14 168.48 o 2 1 0 2773.27 2691.50 50.90 o 3 1 0 366.34 367.23 25.09 o 4 1 0 495.44 553.15 36.51 o 5 1 0 49.10 50.09 27.23 o 6 1 0 8.52 3.43 35.83 o 0 2 0 1060.49 1080.31 23.99 o 1 2 0 546.21 510.19 50.97 o 2 2 0 333.17 336.35 19.43 o 3 2 0 273.22 274.97 21.92 o 4 2 0 65.87 65.49 30.91 o 5 2 0 38.85 18.48 50.45 o 6 2 0 59.85 84.91 34.85 o 1 3 0 2087.17 2058.73 34.27 o 2 3 0 405.71 456.70 24.60 o 3 3 0 2.35 4.92 19.03 o 4 3 0 12.35 10.33 22.87 o 5 3 0 75.85 89.41 28.44 o 6 3 0 15.11 17.47 54.74 o 0 4 0 1574.55 1669.71 51.65 o 1 4 0 1086.22 1096.36 25.31 o 2 4 0 512.74 537.38 24.86 o 3 4 0 279.34 268.67 24.01 o 4 4 0 276.04 254.91 27.70 o 5 4 0 111.87 144.25 28.81 o 1 5 0 4106.50 4095.91 66.46 o 2 5 0 121.27 155.01 27.14 o 3 5 0 326.19 327.87 21.64 o 4 5 0 110.98 87.75 21.58 o 5 5 0 2.33 13.06 23.02 o 0 6 0 1844.66 1862.49 58.97 o 1 6 0 1287.59 1365.27 29.09 o 2 6 0 170.61 177.28 16.58 o 3 6 0 40.44 32.56 17.73 o 4 6 0 433.21 359.88 42.59 o 5 6 0 108.69 104.27 24.96 o 1 7 0 683.15 703.35 34.19 o 2 7 0 210.46 207.47 17.70 o 3 7 0 82.39 48.05 18.48 o 4 7 0 4.63 10.80 20.45 o 5 7 0 37.67 22.80 23.85 o 0 8 0 284.28 269.01 27.88 o 1 8 0 46.86 35.81 19.54 o 2 8 0 31.46 40.08 15.84 o 3 8 0 307.35 287.18 22.56 o 4 8 0 11.51 4.75 20.98 o 5 8 0 80.66 84.98 25.50 o 1 9 0 142.55 146.68 22.92 o 2 9 0 217.71 233.27 19.63 o 3 9 0 10.47 19.85 14.59 o 4 9 0 83.79 81.93 22.74 o 5 9 0 133.81 135.96 26.93 o 0 10 0 1750.13 1574.74 64.57 o 1 10 0 197.20 150.01 24.11 o 2 10 0 418.62 355.27 34.45 o 3 10 0 227.38 177.25 30.63 o 4 10 0 12.55 16.47 38.49 o 5 10 0 16.47 30.35 32.65 o 1 11 0 535.94 508.22 36.99 o 2 11 0 126.37 120.22 28.74 o 3 11 0 27.85 19.56 21.38 o 4 11 0 8.55 19.22 26.99 o 0 12 0 114.40 125.13 36.23 o 1 12 0 178.60 179.57 28.85 o 2 12 0 77.26 55.43 28.94 o 3 12 0 63.88 3.40 22.99 o 4 12 0 64.22 60.64 45.65 o 1 13 0 384.40 299.37 34.64 o 2 13 0 11.75 -22.33 29.11 o 3 13 0 68.27 67.30 33.60 o 4 13 0 46.49 68.65 33.27 o 0 14 0 338.59 269.12 52.34 o 1 14 0 204.58 186.01 35.53 o 2 14 0 95.11 59.00 33.57 o 3 14 0 205.68 195.31 38.60 o 1 15 0 74.44 68.36 37.70 o 2 15 0 43.84 -9.81 34.41 o 3 15 0 0.36 14.40 36.79 o 0 16 0 11.17 -28.80 53.37 o 1 16 0 6.38 -75.65 75.65 o 2 16 0 16.17 -29.95 36.84 o 1 17 0 35.86 -59.31 59.31 o -1 -17 1 33.50 64.00 31.17 o 0 -17 1 14.83 35.31 32.63 o 1 -17 1 26.06 30.28 31.26 o -2 -16 1 30.26 65.86 49.52 o -1 -16 1 97.12 197.34 56.94 o 0 -16 1 31.47 72.25 62.80 o 1 -16 1 27.43 68.51 32.74 o 2 -16 1 31.04 125.35 66.22 o -3 -15 1 46.55 131.51 74.68 o -2 -15 1 152.52 231.08 32.05 o -1 -15 1 21.91 88.17 38.78 o 0 -15 1 76.55 119.45 29.41 o 1 -15 1 7.86 49.21 29.65 o 2 -15 1 115.21 196.64 35.43 o 3 -15 1 69.98 81.82 46.85 o -3 -14 1 75.49 184.64 78.51 o -2 -14 1 3.30 44.85 43.11 o -1 -14 1 44.75 76.81 23.44 o 0 -14 1 166.60 247.81 22.75 o 1 -14 1 22.76 34.58 22.86 o 2 -14 1 145.73 215.64 53.63 o 3 -14 1 17.54 75.12 92.51 o -4 -13 1 121.35 220.79 40.78 o -3 -13 1 50.36 137.10 71.14 o -2 -13 1 56.45 83.88 33.99 o -1 -13 1 19.87 45.22 21.73 o 0 -13 1 212.62 272.75 27.20 o 1 -13 1 101.43 138.33 23.03 o 2 -13 1 192.66 233.25 25.19 o 3 -13 1 165.43 208.94 68.00 o -4 -12 1 12.19 54.38 38.05 o -3 -12 1 459.59 669.01 151.70 o -2 -12 1 165.29 160.86 22.96 o -1 -12 1 272.08 296.10 23.81 o 0 -12 1 696.75 739.94 29.14 o 1 -12 1 322.37 370.16 24.70 o 2 -12 1 713.60 815.40 37.42 o 3 -12 1 154.76 181.43 39.03 o 4 -12 1 82.64 314.61 84.68 o -4 -11 1 16.79 116.85 82.17 o -3 -11 1 39.15 43.43 25.37 o -2 -11 1 678.64 639.17 33.93 o -1 -11 1 705.42 764.38 33.37 o 0 -11 1 702.91 764.56 27.35 o 1 -11 1 774.11 816.10 32.73 o 2 -11 1 333.69 355.92 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