#------------------------------------------------------------------------------ #$Date: 2023-11-01 19:14:36 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287218 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519469.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_4519469 _cell_angle_alpha 90.000 _cell_angle_beta 95.975 _cell_angle_gamma 90.000 _cell_length_a 5.9881 _cell_length_b 8.1142 _cell_length_c 13.7856 _exptl_crystal_F_000 366.46 _reflns_d_resolution_high 0.8144 _cod_data_source_file S15_Pq-Br_1_27_I_0_73_P21_c.fcf _cod_data_source_block jw25392 _shelx_title ' jw25392_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.43 _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 0 962.66 957.60 46.94 o 2 0 0 5740.03 5950.93 268.64 o 3 0 0 11299.02 11765.82 376.44 o 4 0 0 938.36 927.64 35.24 o 5 0 0 982.28 1036.86 34.13 o 6 0 0 1116.23 1133.95 52.27 o 7 0 0 3.29 4.02 4.35 o 1 1 0 767.56 745.48 19.70 o 2 1 0 3051.74 2936.98 71.08 o 3 1 0 507.76 546.88 13.67 o 4 1 0 223.02 213.34 5.55 o 5 1 0 435.04 437.24 10.06 o 6 1 0 4.40 1.97 1.83 o 7 1 0 99.00 95.79 10.15 o 0 2 0 1773.58 1818.16 82.92 o 1 2 0 8285.48 8331.85 201.23 o 2 2 0 2506.47 2558.12 67.11 o 3 2 0 2271.11 2146.65 61.93 o 4 2 0 304.00 294.21 7.94 o 5 2 0 231.25 242.54 6.87 o 6 2 0 173.68 177.85 7.35 o 7 2 0 8.22 4.71 3.80 o 1 3 0 6455.02 6342.72 173.78 o 2 3 0 2007.38 1714.30 49.53 o 3 3 0 4.89 6.05 2.38 o 4 3 0 2680.28 2752.62 79.49 o 5 3 0 686.35 771.92 26.61 o 6 3 0 16.65 15.88 3.03 o 0 4 0 1687.06 1569.06 58.51 o 1 4 0 921.80 959.91 27.87 o 2 4 0 1874.00 1888.94 54.70 o 3 4 0 390.71 389.10 15.87 o 4 4 0 80.18 77.59 5.52 o 5 4 0 168.82 163.99 7.25 o 6 4 0 108.75 132.35 11.35 o 1 5 0 810.11 758.22 20.31 o 2 5 0 705.80 664.10 31.30 o 3 5 0 118.26 141.17 7.24 o 4 5 0 478.02 514.30 18.14 o 5 5 0 128.06 129.72 6.99 o 6 5 0 51.26 41.86 5.67 o 0 6 0 3694.89 3681.46 167.63 o 1 6 0 654.30 657.66 16.56 o 2 6 0 478.46 481.85 16.59 o 3 6 0 2535.11 2804.45 111.60 o 4 6 0 49.22 43.63 5.61 o 5 6 0 183.89 179.41 17.79 o 1 7 0 117.80 114.15 7.92 o 2 7 0 136.13 125.01 7.69 o 3 7 0 21.28 15.39 3.04 o 4 7 0 17.37 16.09 3.41 o 5 7 0 50.42 22.35 5.19 o 0 8 0 339.28 163.73 8.79 o 1 8 0 112.38 77.09 6.25 o 2 8 0 93.71 56.48 7.53 o 3 8 0 115.10 75.73 10.25 o 4 8 0 54.31 36.18 10.25 o -7 1 1 295.48 186.83 13.35 o -6 1 1 426.54 434.22 14.96 o -5 1 1 193.81 196.84 5.94 o -4 1 1 3216.84 3098.31 75.40 o -3 1 1 1173.08 1113.54 25.58 o -2 1 1 3199.95 2979.72 85.58 o -1 1 1 7587.16 6977.39 181.76 o 0 1 1 100.12 112.81 3.50 o 1 1 1 5349.02 5054.89 161.79 o 2 1 1 9665.81 10378.03 331.43 o 3 1 1 76.00 72.94 2.79 o 4 1 1 1784.16 1886.93 46.18 o 5 1 1 1039.16 1098.19 27.23 o 6 1 1 70.48 70.39 4.36 o 7 1 1 94.19 84.96 6.96 o -7 2 1 17.74 14.63 3.79 o -6 2 1 388.67 392.84 13.70 o -5 2 1 1573.26 1644.59 48.00 o -4 2 1 15.82 13.06 1.65 o -3 2 1 4342.30 4308.09 104.42 o -2 2 1 5411.09 5202.69 149.08 o -1 2 1 2822.50 2719.65 71.28 o 0 2 1 11151.55 11467.35 327.85 o 1 2 1 19997.29 23001.86 554.52 o 2 2 1 70.01 63.79 3.74 o 3 2 1 4372.39 4443.49 116.36 o 4 2 1 1935.39 1986.22 48.55 o 5 2 1 74.17 78.38 3.23 o 6 2 1 617.52 600.51 23.58 o 7 2 1 89.24 81.58 8.79 o -6 3 1 0.53 0.95 2.83 o -5 3 1 10.86 9.23 2.27 o -4 3 1 7.09 11.01 2.16 o -3 3 1 14.00 12.21 2.46 o -2 3 1 53.38 64.52 3.53 o -1 3 1 6.27 12.80 1.27 o 0 3 1 97.46 93.20 3.02 o 1 3 1 758.85 770.17 18.93 o 2 3 1 89.00 105.49 6.42 o 3 3 1 32.21 22.99 1.94 o 4 3 1 1.10 3.72 1.75 o 5 3 1 136.88 137.83 6.36 o 6 3 1 3.29 4.34 2.78 o -6 4 1 299.09 337.02 19.09 o -5 4 1 865.81 914.55 30.60 o -4 4 1 26.12 24.27 3.77 o -3 4 1 2435.53 2328.52 90.51 o -2 4 1 7828.40 8020.83 256.84 o -1 4 1 77.64 82.00 2.81 o 0 4 1 5773.69 5451.42 156.12 o 1 4 1 4896.57 4830.81 127.31 o 2 4 1 105.95 115.51 5.16 o 3 4 1 3137.05 3307.64 127.22 o 4 4 1 899.44 912.68 35.50 o 5 4 1 43.89 34.87 3.30 o 6 4 1 333.71 399.03 31.09 o -6 5 1 71.30 69.10 7.51 o -5 5 1 83.34 75.64 5.59 o -4 5 1 1102.45 1186.83 39.30 o -3 5 1 341.14 325.26 10.51 o -2 5 1 986.89 986.07 32.51 o -1 5 1 2405.46 2282.72 66.02 o 0 5 1 780.72 734.64 21.63 o 1 5 1 2077.20 1916.25 50.58 o 2 5 1 1196.91 1156.37 38.08 o 3 5 1 101.02 103.69 6.05 o 4 5 1 224.72 248.82 11.52 o 5 5 1 381.66 450.91 18.21 o 6 5 1 4.65 9.54 3.78 o -5 6 1 7.94 2.11 3.33 o -4 6 1 5.20 4.37 2.63 o -3 6 1 188.16 191.04 7.95 o -2 6 1 38.49 31.75 3.23 o -1 6 1 1.74 5.66 2.00 o 0 6 1 122.43 115.80 5.13 o 1 6 1 27.85 47.04 2.36 o 2 6 1 10.19 10.22 2.13 o 3 6 1 30.49 26.24 5.44 o 4 6 1 5.99 6.64 2.69 o 5 6 1 1.96 2.41 3.13 o -5 7 1 20.94 8.57 5.47 o -4 7 1 254.24 255.01 14.88 o -3 7 1 187.93 188.79 10.64 o -2 7 1 110.68 101.33 6.36 o -1 7 1 1506.15 1589.18 105.16 o 0 7 1 65.04 54.82 4.05 o 1 7 1 300.00 295.82 7.67 o 2 7 1 938.46 1031.84 67.58 o 3 7 1 64.43 29.43 9.31 o 4 7 1 195.75 193.66 16.64 o 5 7 1 202.55 207.99 18.63 o -4 8 1 22.89 8.08 6.21 o -3 8 1 206.26 175.55 15.07 o -2 8 1 269.42 259.74 19.47 o -1 8 1 0.19 4.60 2.47 o 0 8 1 440.42 253.26 9.81 o 1 8 1 290.66 191.12 12.56 o 2 8 1 7.17 1.46 5.65 o 3 8 1 199.47 188.94 15.07 o -2 9 1 0.80 -6.48 11.71 o -7 0 2 223.84 220.77 16.11 o -6 0 2 251.37 266.21 13.32 o -5 0 2 3235.12 3373.78 110.69 o -4 0 2 1999.57 1932.87 72.30 o -3 0 2 2351.89 2176.60 70.14 o -2 0 2 18838.84 18581.62 593.77 o -1 0 2 2142.48 1979.45 187.09 o 0 0 2 99.46 167.53 5.93 o 1 0 2 21735.77 24539.59 1108.74 o 2 0 2 1541.97 1724.00 78.69 o 3 0 2 1159.35 1066.59 40.30 o 4 0 2 4388.21 4558.64 146.57 o 5 0 2 100.87 106.59 4.85 o 6 0 2 550.69 624.27 23.99 o 7 0 2 324.95 500.36 36.43 o -7 1 2 84.60 76.27 5.98 o -6 1 2 50.03 41.92 6.15 o -5 1 2 146.23 132.90 4.05 o -4 1 2 1222.46 1175.44 29.00 o -3 1 2 1129.98 1102.67 31.98 o -2 1 2 0.22 1.99 0.75 o -1 1 2 9827.81 8979.18 256.65 o 0 1 2 90.81 117.33 5.23 o 1 1 2 3.87 7.56 1.02 o 2 1 2 2472.09 2456.07 118.80 o 3 1 2 1612.19 1649.77 40.31 o 4 1 2 350.07 375.54 9.75 o 5 1 2 357.20 367.69 9.10 o 6 1 2 11.31 14.29 1.84 o 7 1 2 0.63 2.56 3.84 o -7 2 2 39.00 21.00 3.96 o -6 2 2 52.29 38.72 4.02 o -5 2 2 831.85 833.69 22.75 o -4 2 2 577.85 626.94 18.74 o -3 2 2 509.97 436.87 12.12 o -2 2 2 3296.57 3111.08 81.61 o -1 2 2 4612.66 4389.55 125.85 o 0 2 2 2858.91 2883.11 92.36 o 1 2 2 1474.99 1458.90 42.03 o 2 2 2 1601.80 1670.54 48.34 o 3 2 2 1127.24 1241.67 37.24 o 4 2 2 563.99 561.86 14.33 o 5 2 2 20.02 16.28 1.81 o 6 2 2 140.89 141.82 8.95 o -6 3 2 661.93 637.38 25.55 o -5 3 2 5.49 3.30 2.10 o -4 3 2 1335.44 1389.57 37.13 o -3 3 2 5136.61 5252.17 150.62 o -2 3 2 696.75 682.88 22.69 o -1 3 2 8133.27 7589.21 280.99 o 0 3 2 7782.82 7418.97 212.46 o 1 3 2 1046.57 1105.51 26.99 o 2 3 2 8176.62 8559.13 245.25 o 3 3 2 2157.58 2333.90 68.97 o 4 3 2 273.71 302.20 10.96 o 5 3 2 1061.53 1263.06 38.34 o 6 3 2 170.25 169.67 14.86 o -6 4 2 7.41 9.46 3.72 o -5 4 2 234.14 257.18 10.05 o -4 4 2 114.35 109.71 6.03 o -3 4 2 390.15 426.55 13.24 o -2 4 2 391.02 379.41 13.34 o -1 4 2 340.98 332.53 13.26 o 0 4 2 745.17 731.05 24.12 o 1 4 2 373.92 339.46 9.38 o 2 4 2 696.83 799.20 23.48 o 3 4 2 306.75 325.21 11.58 o 4 4 2 382.28 409.77 16.99 o 5 4 2 57.60 50.25 4.92 o 6 4 2 52.53 52.23 4.57 o -6 5 2 73.08 36.18 4.17 o -5 5 2 3.57 4.94 3.60 o -4 5 2 507.04 520.22 18.18 o -3 5 2 53.79 59.10 4.09 o -2 5 2 10.23 15.37 2.35 o -1 5 2 1490.63 1440.05 54.15 o 0 5 2 894.17 833.79 24.46 o 1 5 2 194.22 209.41 5.72 o 2 5 2 1265.81 1298.05 42.61 o 3 5 2 240.27 251.44 11.08 o 4 5 2 2.13 3.74 2.59 o 5 5 2 192.41 181.70 17.26 o 6 5 2 62.84 28.18 5.28 o -5 6 2 512.47 488.67 28.42 o -4 6 2 280.19 281.62 13.69 o -3 6 2 212.44 194.78 9.05 o -2 6 2 2722.19 2670.37 99.70 o -1 6 2 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3178.21 3317.24 145.34 o 3 1 3 4727.59 4953.06 129.83 o 4 1 3 157.35 172.07 5.02 o 5 1 3 728.01 805.23 19.07 o 6 1 3 302.69 340.39 10.85 o -7 2 3 341.24 268.53 15.30 o -6 2 3 31.18 25.77 3.12 o -5 2 3 1447.13 1455.00 36.06 o -4 2 3 2503.76 2543.15 62.02 o -3 2 3 29.63 38.30 2.28 o -2 2 3 6812.20 6359.27 166.16 o -1 2 3 7895.77 7200.50 206.01 o 0 2 3 902.83 870.65 38.57 o 1 2 3 7130.85 7132.52 186.41 o 2 2 3 1481.45 1497.52 43.34 o 3 2 3 123.75 123.92 4.16 o 4 2 3 1429.40 1485.05 39.55 o 5 2 3 566.10 613.78 16.91 o 6 2 3 55.39 64.04 5.34 o -6 3 3 11.16 8.30 2.57 o -5 3 3 11.04 13.51 2.18 o -4 3 3 169.49 164.54 5.58 o -3 3 3 4.36 6.56 1.60 o -2 3 3 97.12 105.45 4.23 o -1 3 3 12.17 18.91 1.84 o 0 3 3 69.77 69.28 4.05 o 1 3 3 79.60 85.13 2.58 o 2 3 3 139.09 156.28 5.38 o 3 3 3 2.24 4.70 1.22 o 4 3 3 1.12 2.53 1.30 o 5 3 3 14.99 5.93 1.91 o 6 3 3 0.74 5.53 3.18 o -6 4 3 10.15 7.08 4.03 o -5 4 3 581.51 614.76 21.17 o -4 4 3 2262.33 2281.57 60.39 o -3 4 3 1.03 9.03 1.80 o -2 4 3 3019.33 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25.66 18.63 2.69 o -4 4 4 644.96 636.73 17.65 o -3 4 4 128.42 124.59 4.89 o -2 4 4 271.77 270.40 8.59 o -1 4 4 1739.52 1686.11 63.14 o 0 4 4 415.75 442.97 17.26 o 1 4 4 1064.09 1027.80 25.24 o 2 4 4 633.89 643.41 17.62 o 3 4 4 0.87 3.94 1.62 o 4 4 4 78.51 86.48 5.70 o 5 4 4 59.71 73.80 5.16 o 6 4 4 2.77 -0.55 3.17 o -6 5 4 91.81 62.18 5.65 o -5 5 4 167.06 150.92 8.18 o -4 5 4 2.03 5.44 2.93 o -3 5 4 1584.16 1590.06 51.85 o -2 5 4 532.76 554.95 24.99 o -1 5 4 15.50 19.49 3.19 o 0 5 4 1792.51 1753.38 65.52 o 1 5 4 488.39 484.57 14.62 o 2 5 4 18.97 17.45 2.04 o 3 5 4 563.77 576.79 17.58 o 4 5 4 40.88 47.00 4.33 o 5 5 4 23.36 18.09 3.77 o -5 6 4 82.58 48.65 4.70 o -4 6 4 685.09 697.78 27.15 o -3 6 4 524.23 569.89 27.85 o -2 6 4 867.55 914.46 37.50 o -1 6 4 2122.38 2069.52 77.45 o 0 6 4 125.70 122.57 5.07 o 1 6 4 603.83 579.17 15.90 o 2 6 4 1430.82 1634.04 53.48 o 3 6 4 81.54 82.05 9.23 o 4 6 4 363.68 472.14 33.92 o 5 6 4 221.49 225.51 27.73 o -5 7 4 14.02 4.28 6.37 o -4 7 4 1.17 -5.23 5.23 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