#------------------------------------------------------------------------------ #$Date: 2023-11-01 19:02:46 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287211 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519462.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_4519462 _cell_angle_alpha 90.000 _cell_angle_beta 96.045 _cell_angle_gamma 90.000 _cell_length_a 5.9498 _cell_length_b 8.0945 _cell_length_c 13.5611 _exptl_crystal_F_000 353.14 _reflns_d_resolution_high 0.8206 _cod_data_source_file S17_Pq-Br_1_64_I_0_36_P21_c.fcf _cod_data_source_block jw25421 _shelx_title ' jw25421_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.21 _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 0 536.91 603.08 16.11 o 2 0 0 5291.92 5090.99 184.39 o 3 0 0 10138.33 9454.33 306.12 o 4 0 0 675.77 685.40 24.03 o 5 0 0 1039.00 1012.67 34.10 o 6 0 0 1115.54 1147.51 38.40 o 1 1 0 551.39 578.29 11.30 o 2 1 0 2713.64 2644.98 54.20 o 3 1 0 571.04 601.77 13.62 o 4 1 0 191.84 182.03 5.82 o 5 1 0 418.60 404.79 10.27 o 6 1 0 5.48 4.91 2.20 o 7 1 0 131.34 136.74 7.43 o 0 2 0 1114.77 1161.53 30.96 o 1 2 0 7676.17 7607.86 141.95 o 2 2 0 2448.21 2513.26 51.68 o 3 2 0 1808.72 1784.74 36.94 o 4 2 0 238.21 250.83 5.42 o 5 2 0 242.75 242.48 6.67 o 6 2 0 155.21 167.59 5.98 o 7 2 0 4.61 6.37 5.98 o 1 3 0 5485.21 5363.40 109.68 o 2 3 0 1325.01 1240.53 29.85 o 3 3 0 0.66 3.67 0.71 o 4 3 0 2574.93 2537.61 47.99 o 5 3 0 638.54 651.91 14.42 o 6 3 0 29.88 32.02 2.38 o 0 4 0 1642.21 1607.60 59.79 o 1 4 0 1021.74 1068.55 20.49 o 2 4 0 2121.05 2144.72 40.55 o 3 4 0 397.41 372.12 8.41 o 4 4 0 77.88 77.22 3.22 o 5 4 0 210.12 182.49 5.87 o 6 4 0 141.85 126.78 5.56 o 1 5 0 526.63 519.05 14.33 o 2 5 0 493.97 492.51 10.08 o 3 5 0 147.19 140.11 5.39 o 4 5 0 442.75 421.44 9.02 o 5 5 0 111.30 110.79 4.69 o 6 5 0 74.45 56.39 5.71 o 0 6 0 3595.40 3604.67 108.95 o 1 6 0 569.27 569.22 11.34 o 2 6 0 457.70 459.50 10.25 o 3 6 0 2685.23 2621.36 60.78 o 4 6 0 31.66 30.39 1.88 o 5 6 0 236.27 233.30 8.85 o 1 7 0 177.93 168.39 4.08 o 2 7 0 152.34 156.17 4.27 o 3 7 0 20.49 16.16 1.74 o 4 7 0 28.99 30.20 2.06 o 5 7 0 72.41 48.80 9.65 o 0 8 0 285.13 288.13 8.83 o 1 8 0 111.32 109.75 3.35 o 2 8 0 82.60 86.28 3.72 o 3 8 0 94.45 103.39 4.27 o 4 8 0 81.07 57.84 4.19 o 1 9 0 216.90 233.97 6.50 o 2 9 0 280.66 297.56 8.98 o -7 1 1 321.35 312.07 16.78 o -6 1 1 519.48 529.31 13.18 o -5 1 1 127.71 129.62 4.19 o -4 1 1 2849.15 2748.08 56.84 o -3 1 1 1077.69 1014.79 21.25 o -2 1 1 2522.36 2543.99 44.20 o -1 1 1 5679.75 5876.84 120.42 o 0 1 1 33.46 48.70 1.45 o 1 1 1 4642.91 4922.06 91.84 o 2 1 1 8169.28 8187.12 132.03 o 3 1 1 19.97 25.61 2.06 o 4 1 1 1840.83 1777.48 59.86 o 5 1 1 951.05 916.92 21.82 o 6 1 1 59.54 67.59 4.02 o 7 1 1 114.79 117.93 6.84 o -7 2 1 30.31 29.65 4.36 o -6 2 1 384.80 405.88 10.45 o -5 2 1 1618.36 1631.45 38.19 o -4 2 1 21.42 23.16 1.35 o -3 2 1 3717.99 3707.44 69.63 o -2 2 1 4767.81 4654.19 87.12 o -1 2 1 2944.53 3050.87 57.14 o 0 2 1 9536.62 9599.72 223.78 o 1 2 1 18551.96 18897.34 610.41 o 2 2 1 68.54 68.29 3.20 o 3 2 1 4234.10 4131.66 77.27 o 4 2 1 1835.89 1812.16 37.61 o 5 2 1 124.21 118.61 4.87 o 6 2 1 713.15 719.69 17.74 o -6 3 1 0.23 0.20 1.73 o -5 3 1 21.42 25.85 2.28 o -4 3 1 13.10 10.22 1.58 o -3 3 1 8.44 10.60 1.00 o -2 3 1 85.49 82.98 2.33 o -1 3 1 14.70 22.31 1.19 o 0 3 1 68.20 72.83 2.62 o 1 3 1 714.93 754.54 15.92 o 2 3 1 140.21 160.71 4.07 o 3 3 1 16.03 17.88 1.14 o 4 3 1 1.07 3.12 0.91 o 5 3 1 149.21 142.97 4.70 o 6 3 1 7.13 8.07 2.07 o -6 4 1 289.00 287.48 8.80 o -5 4 1 870.64 866.97 18.83 o -4 4 1 50.47 47.83 2.66 o -3 4 1 2110.31 2139.52 48.52 o -2 4 1 7177.80 7274.04 125.82 o -1 4 1 59.54 66.13 2.06 o 0 4 1 4740.34 4583.76 99.55 o 1 4 1 4249.34 4282.71 87.92 o 2 4 1 104.01 113.61 2.98 o 3 4 1 3015.18 2883.52 59.60 o 4 4 1 721.48 717.21 15.69 o 6 4 1 375.48 355.43 13.38 o -6 5 1 113.65 90.31 6.34 o -5 5 1 70.76 65.38 3.97 o -4 5 1 1191.56 1171.06 22.78 o -3 5 1 317.08 319.66 7.44 o -2 5 1 871.31 903.79 19.25 o -1 5 1 2149.32 2106.93 48.23 o 0 5 1 753.15 708.06 13.79 o 1 5 1 2128.25 2080.57 62.09 o 2 5 1 1088.07 1030.04 21.79 o 3 5 1 65.02 66.65 2.96 o 4 5 1 246.06 243.22 6.07 o 5 5 1 454.39 393.25 15.26 o 6 5 1 1.31 3.55 3.87 o -5 6 1 1.07 1.96 2.16 o -4 6 1 4.12 4.56 1.33 o -3 6 1 150.15 159.47 4.41 o -2 6 1 13.93 11.13 1.59 o -1 6 1 4.07 3.51 0.86 o 0 6 1 75.38 74.57 2.25 o 1 6 1 4.07 6.38 0.92 o 2 6 1 12.36 17.59 1.35 o 3 6 1 92.58 86.39 5.84 o 4 6 1 2.71 3.59 1.35 o 5 6 1 0.83 -1.19 1.86 o -5 7 1 18.52 13.70 6.75 o -4 7 1 230.56 258.76 6.59 o -3 7 1 205.48 213.82 6.05 o -2 7 1 88.29 91.34 3.77 o -1 7 1 1359.92 1381.01 26.47 o 0 7 1 25.77 28.02 1.77 o 1 7 1 263.00 261.00 6.26 o 2 7 1 842.16 863.46 18.58 o 3 7 1 52.89 51.35 3.88 o 4 7 1 240.11 236.92 8.49 o 5 7 1 234.46 254.61 18.13 o -4 8 1 53.92 42.97 3.37 o -3 8 1 252.15 268.25 7.49 o -2 8 1 347.32 363.69 9.38 o -1 8 1 0.08 0.70 1.11 o 0 8 1 517.23 536.78 11.85 o 1 8 1 354.62 359.96 8.28 o 2 8 1 18.26 18.13 1.64 o 3 8 1 269.64 272.16 7.57 o 4 8 1 223.36 199.76 12.73 o -2 9 1 0.34 -0.24 1.79 o -1 9 1 22.42 21.15 1.93 o 0 9 1 9.05 9.26 2.31 o 1 9 1 7.78 7.20 1.50 o 2 9 1 9.90 10.46 1.78 o -7 0 2 272.60 268.39 35.49 o -6 0 2 194.12 202.70 13.31 o -5 0 2 3201.99 3213.19 105.15 o -4 0 2 1926.15 1854.41 49.89 o -3 0 2 1855.07 1860.45 61.11 o -2 0 2 16431.55 15648.55 505.58 o -1 0 2 1742.25 1783.49 47.29 o 0 0 2 24.20 51.89 2.70 o 3 0 2 965.24 810.64 52.28 o 4 0 2 4344.00 3938.19 178.90 o 5 0 2 67.42 73.11 5.59 o 6 0 2 750.52 740.08 35.49 o 7 0 2 376.85 358.76 21.22 o -7 1 2 90.26 89.82 7.13 o -6 1 2 43.62 44.21 2.80 o -5 1 2 193.74 194.22 8.30 o -4 1 2 1103.84 1063.97 22.55 o -3 1 2 1028.61 984.03 20.77 o -2 1 2 0.67 3.49 0.51 o -1 1 2 8886.39 9019.05 155.69 o 0 1 2 23.77 51.09 3.13 o 1 1 2 2.63 7.17 0.84 o 2 1 2 2315.25 2353.63 44.12 o 3 1 2 1482.76 1467.84 36.19 o 4 1 2 416.13 394.26 11.29 o 5 1 2 383.32 371.30 17.46 o 6 1 2 6.77 9.57 2.11 o 7 1 2 0.51 0.58 6.37 o -7 2 2 44.74 50.00 4.89 o -6 2 2 43.69 41.44 2.76 o -5 2 2 714.19 727.30 15.85 o -4 2 2 624.70 616.15 12.17 o -3 2 2 381.98 367.34 7.56 o -2 2 2 2683.35 2640.28 54.31 o -1 2 2 4139.49 4464.20 83.47 o 0 2 2 2386.77 2477.29 42.98 o 1 2 2 931.80 986.51 16.19 o 2 2 2 1522.51 1665.08 28.97 o 3 2 2 1173.83 1205.35 21.08 o 4 2 2 462.57 475.48 13.36 o 5 2 2 5.65 6.54 1.56 o 6 2 2 163.74 159.68 7.41 o -6 3 2 730.69 765.36 16.71 o -5 3 2 0.32 4.34 1.39 o -4 3 2 1069.46 1077.09 22.87 o -3 3 2 4721.08 4699.67 96.75 o -2 3 2 627.13 665.96 12.88 o -1 3 2 6683.27 6722.32 161.76 o 0 3 2 6634.18 6428.02 110.99 o 1 3 2 1132.39 1212.18 21.95 o 2 3 2 7413.72 7422.67 120.04 o 3 3 2 1901.07 1848.48 38.35 o 4 3 2 345.71 348.21 7.29 o 5 3 2 1164.10 1194.09 28.44 o 6 3 2 164.54 167.96 6.18 o -6 4 2 6.42 8.50 2.29 o -5 4 2 274.46 268.74 7.66 o -4 4 2 159.88 156.67 3.67 o -3 4 2 432.75 428.33 9.55 o -2 4 2 411.64 396.83 7.56 o -1 4 2 341.69 353.45 7.17 o 0 4 2 769.13 794.62 16.82 o 1 4 2 334.17 290.89 6.02 o 2 4 2 829.50 848.80 18.06 o 3 4 2 349.31 337.18 7.03 o 4 4 2 482.55 463.61 12.28 o 5 4 2 65.12 63.73 4.36 o 6 4 2 83.19 71.00 5.28 o -6 5 2 68.11 42.09 5.50 o -5 5 2 6.40 6.52 1.62 o -4 5 2 426.53 439.72 10.84 o -3 5 2 12.75 14.94 2.75 o -2 5 2 23.61 26.01 1.43 o -1 5 2 1201.47 1205.64 26.03 o 0 5 2 653.63 622.84 12.21 o 1 5 2 197.44 198.30 4.83 o 2 5 2 1137.43 1091.10 27.18 o 3 5 2 166.98 171.38 4.42 o 4 5 2 0.70 -0.38 1.41 o 5 5 2 190.70 162.56 4.87 o 6 5 2 70.10 54.59 7.52 o -5 6 2 580.76 585.89 20.84 o -4 6 2 348.10 341.89 7.48 o -3 6 2 155.70 166.04 4.51 o -2 6 2 2732.35 2763.63 48.39 o -1 6 2 525.80 514.63 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o 0 1 3 13863.05 15240.32 401.89 o 1 1 3 511.52 520.80 10.00 o 2 1 3 2978.70 2974.70 55.64 o 3 1 3 4315.95 4326.36 92.86 o 4 1 3 116.77 134.14 5.52 o 5 1 3 839.49 838.03 28.23 o 6 1 3 319.31 338.47 10.82 o -7 2 3 406.32 453.48 18.80 o -6 2 3 58.08 60.32 3.15 o -5 2 3 1359.50 1397.47 29.53 o -4 2 3 2510.75 2473.14 46.87 o -3 2 3 61.07 76.06 2.98 o -2 2 3 5959.94 5865.32 109.61 o -1 2 3 7444.73 7721.06 124.66 o 0 2 3 922.95 935.06 23.21 o 1 2 3 6482.27 6404.14 131.09 o 2 2 3 1161.70 1121.11 18.40 o 3 2 3 151.76 147.28 2.85 o 4 2 3 1424.75 1445.04 38.87 o 5 2 3 633.58 635.41 18.02 o 6 2 3 89.11 83.26 4.15 o -6 3 3 7.56 5.40 1.83 o -5 3 3 14.59 15.51 1.59 o -4 3 3 158.73 158.60 3.82 o -3 3 3 2.80 7.18 1.26 o -2 3 3 95.86 111.28 2.43 o -1 3 3 0.76 3.09 0.55 o 0 3 3 33.25 40.49 1.14 o 1 3 3 61.95 68.73 1.54 o 2 3 3 95.86 104.15 2.42 o 3 3 3 2.30 5.80 0.60 o 4 3 3 2.58 2.07 1.07 o 5 3 3 25.29 21.67 2.07 o 6 3 3 0.06 -2.35 2.35 o -6 4 3 16.69 14.24 3.34 o -5 4 3 504.56 538.25 11.11 o -4 4 3 2212.22 2252.52 39.62 o -3 4 3 18.07 23.25 1.42 o -2 4 3 2563.62 2501.96 57.68 o -1 4 3 2920.91 2931.22 86.68 o 0 4 3 7.51 7.91 0.67 o 1 4 3 2953.89 2762.33 48.06 o 2 4 3 1769.33 1672.36 27.39 o 3 4 3 231.68 217.88 5.27 o 4 4 3 1573.84 1520.10 37.33 o 5 4 3 160.45 157.42 10.18 o 6 4 3 60.92 47.78 8.29 o -6 5 3 310.28 274.28 11.31 o -5 5 3 104.73 102.28 4.26 o -4 5 3 336.65 335.86 7.38 o -3 5 3 1122.33 1155.49 22.41 o -2 5 3 468.59 465.22 9.46 o -1 5 3 945.70 896.01 17.47 o 0 5 3 2516.82 2273.88 47.09 o 1 5 3 324.81 307.36 7.05 o 2 5 3 1232.49 1162.39 22.31 o 3 5 3 1161.02 1114.58 21.48 o 4 5 3 8.66 10.21 1.44 o 5 5 3 267.84 264.16 7.48 o -5 6 3 9.77 8.75 2.02 o -4 6 3 0.58 2.91 1.50 o -3 6 3 70.91 69.98 3.98 o -2 6 3 12.14 20.67 1.67 o -1 6 3 5.50 6.84 0.98 o 0 6 3 59.76 60.37 2.21 o 1 6 3 2.28 4.64 1.09 o 2 6 3 17.93 14.28 1.30 o 3 6 3 51.07 51.46 2.50 o 4 6 3 13.42 12.19 1.81 o 5 6 3 0.35 -2.62 2.78 o -5 7 3 89.18 77.16 13.50 o -4 7 3 224.96 238.55 7.08 o -3 7 3 773.13 822.17 20.15 o 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38.67 39.99 2.11 o -4 1 4 4.39 7.33 1.12 o -3 1 4 2078.34 2054.03 36.00 o -2 1 4 484.66 477.88 9.40 o -1 1 4 3.16 4.18 0.42 o 0 1 4 3051.15 3223.65 55.91 o 1 1 4 1005.48 1019.07 19.29 o 2 1 4 54.17 51.76 1.77 o 3 1 4 1254.89 1210.73 28.04 o 5 1 4 8.09 7.22 1.84 o 6 1 4 210.93 205.29 7.12 o -7 2 4 249.28 247.02 22.18 o -6 2 4 51.74 50.36 4.19 o -5 2 4 1.01 4.74 1.18 o -4 2 4 921.96 927.96 18.25 o -3 2 4 693.37 681.17 12.49 o -2 2 4 952.56 950.99 14.89 o -1 2 4 1614.99 1655.22 29.02 o 0 2 4 100.80 104.23 2.76 o 1 2 4 1030.86 1053.03 21.96 o 2 2 4 1840.42 1799.22 31.40 o 3 2 4 36.14 40.90 1.70 o 5 2 4 344.92 350.65 10.61 o 6 2 4 1.32 1.81 2.12 o -6 3 4 586.06 619.65 14.22 o -5 3 4 1402.06 1498.22 31.88 o -4 3 4 489.87 483.45 9.80 o -3 3 4 3095.57 3120.70 58.73 o -2 3 4 4358.21 4422.78 79.55 o -1 3 4 693.54 737.30 12.30 o 0 3 4 6478.01 6444.83 104.09 o 1 3 4 3725.86 3609.82 58.56 o 2 3 4 687.22 703.95 13.65 o 3 3 4 2146.66 2099.94 32.30 o 4 3 4 695.36 701.49 15.16 o 5 3 4 257.02 223.38 8.63 o 6 3 4 312.85 352.21 13.32 o -6 4 4 30.72 21.77 2.39 o -5 4 4 24.59 30.72 2.58 o -4 4 4 676.64 689.70 12.73 o -3 4 4 166.54 172.17 3.76 o -2 4 4 251.02 245.96 4.94 o -1 4 4 1859.39 1851.21 35.02 o 0 4 4 471.80 491.37 9.72 o 1 4 4 1145.27 1118.94 21.34 o 2 4 4 751.76 715.01 11.96 o 3 4 4 4.39 5.98 0.84 o 4 4 4 98.92 100.24 3.95 o 5 4 4 79.12 80.01 11.67 o 6 4 4 2.52 6.79 3.73 o -6 5 4 86.70 74.34 6.42 o -5 5 4 148.16 135.39 6.60 o -4 5 4 9.31 11.20 1.50 o -3 5 4 1473.92 1526.87 33.01 o -2 5 4 426.23 428.02 11.29 o -1 5 4 6.07 3.43 0.81 o 0 5 4 1541.96 1477.07 30.87 o 1 5 4 356.07 351.97 7.97 o 2 5 4 10.74 9.80 1.52 o 3 5 4 496.49 475.44 10.59 o 4 5 4 24.82 27.15 2.37 o 5 5 4 28.10 23.04 3.95 o -5 6 4 68.94 62.33 4.11 o -4 6 4 709.33 754.33 18.61 o -3 6 4 635.63 639.23 14.25 o -2 6 4 791.96 801.58 14.76 o -1 6 4 2053.26 1984.48 41.29 o 0 6 4 115.86 111.99 3.21 o 1 6 4 584.49 560.66 12.26 o 2 6 4 1470.44 1489.82 31.26 o 3 6 4 83.88 73.25 2.95 o 4 6 4 492.90 480.88 12.34 o 5 6 4 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