#------------------------------------------------------------------------------ #$Date: 2020-12-29 21:58:48 +0200 (Tue, 29 Dec 2020) $ #$Revision: 260194 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/35/07/4350783.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4350783 _cell_angle_alpha 90.000 _cell_angle_beta 100.942 _cell_angle_gamma 90.000 _cell_length_a 11.5878 _cell_length_b 7.4968 _cell_length_c 21.0318 _exptl_crystal_F_000 858.00 _reflns_d_resolution_high 0.8327 _cod_data_source_file jw1223.fcf _cod_data_source_block jw1223 _shelx_title ' jw1223 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.71 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 29388.88 32470.95 283.74 o 4 0 0 5080.31 5688.88 176.13 o 6 0 0 897.53 1219.71 59.01 o 8 0 0 5819.04 5700.72 73.70 o 10 0 0 978.70 1033.56 63.51 o 12 0 0 855.80 910.51 65.29 o 1 1 0 63.29 73.57 9.69 o 2 1 0 550.97 588.88 17.30 o 3 1 0 10783.84 11013.74 109.37 o 4 1 0 230.12 242.61 17.38 o 5 1 0 1580.70 1520.46 32.86 o 6 1 0 365.41 422.24 28.35 o 7 1 0 180.22 204.08 21.73 o 8 1 0 2.44 7.25 21.02 o 9 1 0 176.51 237.74 28.42 o 10 1 0 1383.29 1471.24 55.78 o 11 1 0 728.73 822.47 46.01 o 12 1 0 180.54 207.96 31.88 o 13 1 0 392.07 369.63 26.96 o 0 2 0 20874.66 19911.65 308.32 o 1 2 0 6429.85 5793.55 53.58 o 2 2 0 3837.91 3812.34 49.53 o 3 2 0 9.85 6.76 15.64 o 4 2 0 438.79 454.52 22.65 o 5 2 0 171.01 190.85 20.79 o 6 2 0 92.44 86.02 23.70 o 7 2 0 925.57 1021.38 29.37 o 8 2 0 1813.78 1895.22 42.88 o 9 2 0 16.07 13.10 24.42 o 10 2 0 1307.75 1467.98 53.39 o 11 2 0 252.87 263.31 38.32 o 12 2 0 97.70 140.33 34.14 o 13 2 0 13.82 34.40 30.82 o 1 3 0 30.69 33.97 17.59 o 2 3 0 269.84 294.64 22.18 o 3 3 0 1805.85 1678.26 37.09 o 4 3 0 233.49 302.12 27.34 o 5 3 0 1325.81 1209.98 49.02 o 6 3 0 1135.25 1124.96 30.77 o 7 3 0 97.14 92.97 24.10 o 8 3 0 26.69 25.45 25.31 o 9 3 0 95.87 97.04 35.80 o 10 3 0 52.41 37.70 33.51 o 11 3 0 153.69 119.14 33.56 o 12 3 0 21.42 -1.10 27.22 o 0 4 0 1974.39 1795.53 61.59 o 1 4 0 55.78 88.20 29.14 o 2 4 0 4112.62 4165.89 65.61 o 3 4 0 1042.50 1057.97 42.22 o 4 4 0 56.95 29.55 22.26 o 5 4 0 4.75 20.80 22.02 o 6 4 0 287.01 308.41 27.03 o 7 4 0 9.45 16.55 28.68 o 8 4 0 425.36 417.60 40.14 o 9 4 0 51.97 47.94 36.61 o 10 4 0 988.82 905.79 43.67 o 11 4 0 3.91 7.49 31.84 o 12 4 0 29.27 26.07 32.25 o 1 5 0 796.27 778.01 33.23 o 2 5 0 59.02 67.65 24.12 o 3 5 0 3438.92 3431.27 52.04 o 4 5 0 27.02 12.59 24.47 o 5 5 0 2850.53 2936.97 48.75 o 6 5 0 160.52 183.51 30.74 o 7 5 0 155.17 162.49 36.84 o 8 5 0 3.94 16.16 34.94 o 9 5 0 32.08 13.63 31.65 o 10 5 0 2.09 -5.57 27.06 o 11 5 0 297.48 220.50 33.41 o 0 6 0 2746.44 3001.68 96.12 o 1 6 0 0.57 17.77 29.52 o 2 6 0 406.33 461.77 37.48 o 3 6 0 291.86 307.01 37.46 o 4 6 0 45.16 41.57 35.99 o 5 6 0 353.75 429.98 48.51 o 6 6 0 48.80 50.31 41.60 o 7 6 0 817.64 692.46 42.89 o 8 6 0 42.36 21.63 34.51 o 9 6 0 88.10 53.85 33.06 o 10 6 0 59.54 106.53 45.92 o 1 7 0 65.27 59.73 49.06 o 2 7 0 14.23 -27.19 43.30 o 3 7 0 56.37 26.98 41.95 o 4 7 0 45.95 89.33 41.39 o 5 7 0 99.05 137.23 45.62 o 6 7 0 53.34 71.16 32.85 o 7 7 0 62.89 68.18 32.94 o 8 7 0 10.18 0.40 35.76 o 0 8 0 22.27 74.79 53.28 o 1 8 0 54.58 70.83 44.82 o 2 8 0 14.34 -21.85 45.88 o 3 8 0 5.09 24.79 36.80 o 4 8 0 54.96 27.68 36.62 o 5 8 0 47.53 60.15 31.94 o 6 8 0 23.68 26.70 45.06 o -13 0 1 282.77 266.79 43.05 o -11 0 1 685.16 676.81 51.45 o -9 0 1 103.08 87.98 36.86 o -7 0 1 75.71 111.04 34.24 o -5 0 1 1869.07 1950.30 51.46 o -3 0 1 19446.69 19526.13 194.46 o -1 0 1 7487.52 7482.71 181.00 o 1 0 1 4482.42 4280.55 88.60 o 3 0 1 1867.72 1909.31 40.43 o 5 0 1 2370.07 2486.85 85.53 o 7 0 1 2701.85 2799.47 57.71 o 9 0 1 1900.59 1964.50 59.52 o 11 0 1 450.80 467.55 48.36 o 13 0 1 32.41 -4.39 43.01 o -13 1 1 65.80 38.64 25.45 o -12 1 1 19.88 56.40 29.26 o -11 1 1 718.20 687.39 43.19 o -10 1 1 824.39 949.64 49.83 o -9 1 1 285.67 268.52 27.72 o -8 1 1 5843.95 6091.87 58.21 o -7 1 1 488.90 592.10 25.40 o -6 1 1 5916.36 6694.71 63.09 o -5 1 1 67.33 59.74 16.86 o -4 1 1 82.86 98.96 16.85 o -3 1 1 563.40 650.00 20.55 o -2 1 1 4175.77 4253.63 83.14 o -1 1 1 4129.35 3951.09 64.24 o 0 1 1 9407.53 8277.06 72.72 o 1 1 1 749.50 839.59 18.07 o 2 1 1 1661.97 1696.51 25.37 o 3 1 1 267.37 304.24 18.08 o 4 1 1 134.39 186.06 16.99 o 5 1 1 126.63 166.13 17.90 o 6 1 1 558.82 688.84 31.70 o 7 1 1 171.16 204.73 23.25 o 8 1 1 815.63 928.82 29.40 o 9 1 1 137.68 118.06 26.68 o 10 1 1 79.29 136.26 36.36 o 11 1 1 338.50 408.71 40.12 o 12 1 1 564.22 522.02 33.80 o 13 1 1 0.60 0.45 29.31 o -13 2 1 163.62 147.46 26.81 o -12 2 1 0.24 -11.28 28.97 o -11 2 1 44.70 48.45 34.66 o -10 2 1 32.16 27.84 32.56 o -9 2 1 45.86 25.56 26.27 o -8 2 1 512.56 563.83 29.17 o -7 2 1 176.59 149.00 21.54 o -6 2 1 148.37 125.51 22.05 o -5 2 1 83.59 79.38 20.24 o -4 2 1 468.41 544.83 24.65 o -3 2 1 4164.23 4023.89 58.94 o -2 2 1 4776.62 4504.15 88.65 o -1 2 1 2343.15 2216.24 36.36 o 0 2 1 5462.85 5014.68 95.49 o 1 2 1 6881.95 6289.38 99.42 o 2 2 1 802.21 759.93 24.22 o 3 2 1 141.58 145.84 16.64 o 4 2 1 5103.75 5277.73 46.93 o 5 2 1 2866.36 2779.14 44.78 o 6 2 1 203.61 212.81 22.47 o 7 2 1 478.82 477.39 24.39 o 8 2 1 132.46 118.70 23.51 o 9 2 1 75.21 80.97 26.12 o 10 2 1 0.57 -12.50 32.86 o 11 2 1 46.33 47.51 37.04 o 12 2 1 119.45 157.24 31.41 o 13 2 1 111.76 119.37 30.99 o -12 3 1 132.66 67.99 27.11 o -11 3 1 5.19 -7.01 32.14 o -10 3 1 154.12 141.53 37.53 o -9 3 1 506.41 554.54 43.99 o -8 3 1 1115.24 1153.44 38.33 o -7 3 1 220.79 240.18 25.21 o -6 3 1 852.19 814.78 26.32 o -5 3 1 29.59 87.02 25.70 o -4 3 1 244.88 323.57 28.20 o -3 3 1 73.33 74.73 21.57 o -2 3 1 348.18 402.15 27.85 o -1 3 1 38.74 44.88 19.26 o 0 3 1 1527.92 1269.04 33.77 o 1 3 1 145.60 198.21 19.64 o 2 3 1 7741.49 7559.09 96.44 o 3 3 1 577.42 621.89 26.93 o 4 3 1 302.33 283.64 29.60 o 5 3 1 34.49 29.45 23.42 o 6 3 1 102.95 140.80 21.33 o 7 3 1 96.55 92.31 24.51 o 8 3 1 47.90 60.06 24.86 o 9 3 1 56.19 58.66 34.85 o 10 3 1 1362.12 1484.86 52.34 o 11 3 1 83.53 106.34 32.00 o 12 3 1 175.00 149.71 33.38 o -12 4 1 55.55 58.12 35.96 o -11 4 1 140.65 179.50 36.12 o -10 4 1 95.32 70.96 37.07 o -9 4 1 126.13 135.79 37.47 o -8 4 1 55.00 37.55 35.09 o -7 4 1 21.80 37.42 27.18 o -6 4 1 687.01 661.65 29.88 o -5 4 1 1484.03 1423.67 34.83 o -4 4 1 11.01 25.92 21.54 o -3 4 1 3684.54 3581.50 55.18 o -2 4 1 282.09 303.03 29.70 o -1 4 1 2459.91 2604.79 57.84 o 0 4 1 78.06 67.75 24.78 o 1 4 1 18.12 33.11 26.93 o 2 4 1 147.66 137.05 26.59 o 3 4 1 4204.63 4074.49 64.36 o 4 4 1 23.97 19.91 21.92 o 5 4 1 3539.18 3422.42 47.20 o 6 4 1 278.64 278.31 26.82 o 7 4 1 924.78 925.46 35.16 o 8 4 1 45.69 33.96 33.68 o 9 4 1 20.49 41.94 35.61 o 10 4 1 13.22 40.43 35.61 o 11 4 1 331.45 246.76 31.81 o 12 4 1 110.38 61.20 37.43 o -11 5 1 8.50 13.53 30.49 o -10 5 1 650.76 552.33 34.90 o -9 5 1 76.72 60.40 34.26 o -8 5 1 1523.63 1506.23 56.55 o -7 5 1 73.83 52.53 37.36 o -6 5 1 2634.74 2657.19 53.77 o -5 5 1 5.66 -9.84 26.09 o -4 5 1 377.95 448.83 29.81 o -3 5 1 400.80 450.73 29.09 o -2 5 1 18.57 29.18 22.56 o -1 5 1 24.92 20.38 23.04 o 0 5 1 60.33 94.43 26.41 o 1 5 1 8.54 10.65 26.60 o 2 5 1 3647.21 3316.24 48.13 o 3 5 1 7.21 13.92 25.92 o 4 5 1 1843.42 1987.11 45.95 o 5 5 1 219.37 226.54 31.60 o 6 5 1 13.09 41.75 32.04 o 7 5 1 8.15 26.75 33.39 o 8 5 1 117.31 104.22 34.20 o 9 5 1 420.87 383.40 38.84 o 10 5 1 197.57 179.32 29.67 o 11 5 1 14.54 -3.09 30.72 o -10 6 1 178.22 139.50 50.27 o -9 6 1 53.86 39.31 36.46 o -8 6 1 4.22 13.42 36.12 o -7 6 1 14.58 34.50 38.62 o -6 6 1 81.59 74.88 40.93 o -5 6 1 437.32 518.76 44.69 o -4 6 1 10.38 -0.23 36.68 o -3 6 1 1437.39 1510.51 51.88 o -2 6 1 5.33 -25.26 32.39 o -1 6 1 23.83 29.04 31.36 o 0 6 1 216.08 248.43 35.65 o 1 6 1 200.08 211.41 33.10 o 2 6 1 156.63 112.48 33.51 o 3 6 1 350.12 357.63 35.76 o 4 6 1 569.08 610.33 46.50 o 5 6 1 518.89 551.68 46.59 o 6 6 1 320.55 244.24 43.79 o 7 6 1 85.10 90.34 38.81 o 8 6 1 7.76 33.82 32.17 o 9 6 1 11.37 -9.23 30.03 o 10 6 1 9.05 -1.34 44.80 o -8 7 1 302.97 288.63 43.89 o -7 7 1 50.91 73.16 34.45 o -6 7 1 375.47 454.43 43.91 o -5 7 1 58.14 85.63 46.11 o -4 7 1 32.24 79.52 45.86 o -3 7 1 275.66 296.00 44.88 o -2 7 1 83.89 84.38 43.66 o -1 7 1 530.72 640.31 58.68 o 0 7 1 492.17 583.93 51.65 o 1 7 1 771.29 930.36 57.76 o 2 7 1 881.45 1025.41 58.19 o 3 7 1 86.99 120.72 48.59 o 4 7 1 111.10 151.41 42.58 o 5 7 1 46.98 0.95 39.90 o 6 7 1 20.84 -3.66 33.00 o 7 7 1 14.77 14.40 28.54 o 8 7 1 187.00 135.61 46.71 o -6 8 1 3.00 2.40 39.34 o -5 8 1 71.53 64.35 33.72 o -4 8 1 3.30 -10.22 37.48 o -3 8 1 347.77 522.76 42.62 o -2 8 1 62.72 73.41 47.12 o -1 8 1 78.69 84.65 39.73 o 0 8 1 128.12 113.46 40.69 o 1 8 1 18.87 18.23 40.51 o 2 8 1 84.59 76.65 48.99 o 3 8 1 115.45 93.94 33.18 o 4 8 1 110.47 125.47 38.23 o 5 8 1 508.35 513.67 42.16 o 6 8 1 0.06 -23.02 104.94 o -12 0 2 14.49 34.44 42.51 o -10 0 2 349.13 297.87 52.29 o -8 0 2 915.24 1034.87 42.62 o -6 0 2 3530.77 3848.29 78.14 o -4 0 2 1600.76 1710.22 43.52 o -2 0 2 5965.38 6433.82 125.07 o 0 0 2 1273.31 1097.16 17.93 o 2 0 2 16513.76 17064.50 332.75 o 4 0 2 612.34 867.11 40.00 o 6 0 2 133.21 185.88 34.26 o 8 0 2 2142.01 2166.28 57.05 o 10 0 2 352.58 425.33 46.19 o 12 0 2 76.80 122.06 62.88 o -13 1 2 73.17 48.77 26.21 o -12 1 2 136.59 117.27 29.83 o -11 1 2 1640.54 1713.09 58.98 o -10 1 2 302.85 337.30 42.38 o -9 1 2 2335.15 2475.24 47.87 o -8 1 2 221.26 268.48 23.40 o -7 1 2 179.34 248.11 23.60 o -6 1 2 1749.09 1899.40 48.20 o -5 1 2 584.65 758.93 24.81 o -4 1 2 279.66 300.22 18.05 o -3 1 2 6794.96 6852.46 67.83 o -2 1 2 3571.86 3590.76 43.81 o -1 1 2 17583.97 16867.80 196.23 o 0 1 2 92.94 94.65 11.78 o 1 1 2 223.06 202.87 11.46 o 2 1 2 367.23 304.37 14.32 o 3 1 2 1239.86 1322.45 27.14 o 4 1 2 0.14 11.81 16.93 o 5 1 2 5432.11 6103.33 83.71 o 6 1 2 16.80 5.93 25.63 o 7 1 2 1320.23 1346.09 31.37 o 8 1 2 146.99 142.02 22.86 o 9 1 2 244.34 233.25 26.87 o 10 1 2 403.75 513.33 40.05 o 11 1 2 360.35 387.92 36.48 o 12 1 2 12.48 1.69 34.21 o 13 1 2 17.29 11.42 32.43 o -13 2 2 91.77 107.45 26.82 o -12 2 2 21.31 -15.04 29.26 o -11 2 2 6.63 -2.71 35.23 o -10 2 2 1025.72 1155.97 46.69 o -9 2 2 1252.55 1338.22 39.67 o -8 2 2 434.65 491.41 29.44 o -7 2 2 531.41 534.46 24.84 o -6 2 2 4747.31 4761.02 61.14 o -5 2 2 1642.47 1778.57 40.81 o -4 2 2 689.78 689.06 28.79 o -3 2 2 472.63 434.70 22.77 o -2 2 2 5354.33 5167.27 77.28 o -1 2 2 813.65 835.23 26.89 o 0 2 2 82.24 70.98 14.56 o 1 2 2 233.16 214.11 14.79 o 2 2 2 2352.71 2147.01 29.50 o 3 2 2 801.98 761.53 23.84 o 4 2 2 1570.83 1524.44 38.48 o 5 2 2 423.22 476.51 27.37 o 6 2 2 440.03 483.74 25.56 o 7 2 2 438.36 414.73 23.28 o 8 2 2 14.79 -20.01 21.64 o 9 2 2 4.56 8.53 30.88 o 10 2 2 101.15 108.00 31.88 o 11 2 2 2.05 20.88 31.22 o 12 2 2 196.00 223.36 35.73 o -13 3 2 16.18 24.86 47.40 o -12 3 2 9.65 -1.64 27.07 o -11 3 2 641.50 671.70 41.27 o -10 3 2 63.25 28.60 36.18 o -9 3 2 482.55 504.45 42.33 o -8 3 2 414.54 463.39 31.91 o -7 3 2 89.10 71.73 24.30 o -6 3 2 291.15 293.77 23.56 o -5 3 2 39.12 27.22 27.29 o -4 3 2 8.65 16.96 26.68 o -3 3 2 623.14 630.21 30.51 o -2 3 2 460.80 452.38 24.02 o -1 3 2 1161.14 926.19 29.54 o 0 3 2 1159.18 1176.28 35.71 o 1 3 2 72.27 71.49 16.31 o 2 3 2 57.91 87.23 19.17 o 3 3 2 1772.99 1749.11 42.12 o 4 3 2 193.88 200.90 29.73 o 5 3 2 2343.24 2299.67 42.00 o 6 3 2 70.02 71.65 20.84 o 7 3 2 1468.56 1457.67 37.53 o 8 3 2 6.67 -17.96 24.98 o 9 3 2 122.98 137.63 35.58 o 10 3 2 54.59 57.20 32.22 o 11 3 2 115.66 112.76 31.40 o 12 3 2 12.26 4.39 29.27 o -12 4 2 15.91 -10.01 27.36 o -11 4 2 116.85 98.00 37.89 o -10 4 2 48.46 70.82 34.66 o -9 4 2 25.75 11.06 36.00 o -8 4 2 125.59 131.43 33.42 o -7 4 2 112.34 111.23 28.15 o -6 4 2 3391.87 3450.92 54.89 o -5 4 2 630.07 614.89 27.58 o -4 4 2 1111.25 1051.91 28.74 o -3 4 2 3321.08 3401.08 59.15 o -2 4 2 1153.21 1199.79 45.98 o -1 4 2 39.45 36.82 27.50 o 0 4 2 36.73 69.74 27.71 o 1 4 2 3.37 -13.58 24.09 o 2 4 2 6363.21 5809.01 81.92 o 3 4 2 307.31 345.88 25.00 o 4 4 2 4611.17 4522.49 48.34 o 5 4 2 370.77 406.52 27.12 o 6 4 2 67.53 81.61 24.79 o 7 4 2 138.08 127.16 29.09 o 8 4 2 13.35 52.17 32.77 o 9 4 2 20.95 22.63 34.16 o 10 4 2 481.99 429.07 37.41 o 11 4 2 10.92 33.71 30.74 o -11 5 2 123.50 121.52 33.12 o -10 5 2 5.94 28.83 29.32 o -9 5 2 518.84 492.45 40.11 o -8 5 2 10.64 29.38 34.23 o -7 5 2 20.42 6.70 31.35 o -6 5 2 235.58 252.41 33.44 o -5 5 2 23.42 45.76 27.15 o -4 5 2 43.67 40.53 25.97 o -3 5 2 1242.68 1210.00 37.91 o -2 5 2 0.09 15.82 22.20 o -1 5 2 1885.35 1719.89 41.44 o 0 5 2 439.29 463.17 30.24 o 1 5 2 83.68 88.05 27.16 o 2 5 2 1.54 -14.03 22.98 o 3 5 2 86.64 103.57 26.94 o 4 5 2 523.27 579.26 35.31 o 5 5 2 322.85 327.12 31.88 o 6 5 2 102.74 114.17 34.63 o 7 5 2 99.27 140.04 33.85 o 8 5 2 469.91 399.58 37.72 o 9 5 2 96.84 71.82 32.04 o 10 5 2 0.59 30.63 28.21 o 11 5 2 47.84 46.74 42.90 o -10 6 2 73.86 87.60 40.07 o -9 6 2 106.57 94.33 37.22 o -8 6 2 19.52 36.72 35.67 o -7 6 2 30.09 52.26 39.21 o -6 6 2 283.03 370.58 41.53 o -5 6 2 368.97 334.09 41.37 o -4 6 2 136.29 127.53 42.02 o -3 6 2 101.35 94.08 31.88 o -2 6 2 15.04 47.69 33.33 o -1 6 2 97.53 112.28 30.33 o 0 6 2 272.47 239.48 34.70 o 1 6 2 248.69 322.51 32.14 o 2 6 2 1308.17 1468.58 50.54 o 3 6 2 37.15 40.48 38.18 o 4 6 2 129.09 149.80 40.03 o 5 6 2 325.47 330.16 43.40 o 6 6 2 117.99 112.33 41.65 o 7 6 2 87.60 42.07 38.29 o 8 6 2 23.36 -0.15 32.92 o 9 6 2 23.53 52.09 33.73 o -8 7 2 215.43 195.02 42.75 o -7 7 2 22.89 57.66 42.05 o -6 7 2 392.89 338.15 41.50 o -5 7 2 13.25 -2.54 45.11 o -4 7 2 1489.67 1566.39 67.81 o -3 7 2 191.26 251.89 43.55 o -2 7 2 117.02 148.64 49.31 o -1 7 2 109.25 98.02 48.80 o 0 7 2 125.45 214.69 46.11 o 1 7 2 163.25 228.58 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