#------------------------------------------------------------------------------ #$Date: 2023-11-01 18:56:55 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287208 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519459.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_4519459 _cell_angle_alpha 90.000 _cell_angle_beta 95.874 _cell_angle_gamma 90.000 _cell_length_a 6.0376 _cell_length_b 8.1443 _cell_length_c 13.9403 _exptl_crystal_F_000 383.02 _reflns_d_resolution_high 0.8191 _cod_data_source_file S13_Pq-Br_0_81_I_1_19_P21_c.fcf _cod_data_source_block jw25371 _shelx_title ' jw25371_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.14 _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 1580.82 1985.18 72.36 o 2 0 0 6876.20 8007.11 357.55 o 3 0 0 14285.52 15045.03 670.29 o 4 0 0 1538.71 1523.85 57.04 o 5 0 0 1334.56 1274.06 58.88 o 6 0 0 1677.62 1622.62 139.85 o 7 0 0 22.16 24.68 7.71 o 1 1 0 1108.17 1482.94 36.20 o 2 1 0 3794.37 4349.74 111.88 o 3 1 0 509.04 614.12 16.52 o 4 1 0 325.38 327.06 8.22 o 5 1 0 643.47 645.68 18.05 o 6 1 0 1.83 3.25 1.60 o 7 1 0 158.36 133.99 10.73 o 0 2 0 2867.35 3329.47 121.19 o 1 2 0 9611.31 10662.21 527.10 o 2 2 0 3026.30 3537.25 99.97 o 3 2 0 3355.58 3668.71 111.15 o 4 2 0 424.50 453.12 12.88 o 5 2 0 308.71 324.32 11.20 o 6 2 0 320.90 299.56 15.41 o 7 2 0 19.82 13.75 4.90 o 1 3 0 8495.68 8549.13 240.90 o 2 3 0 3275.50 3294.53 85.29 o 3 3 0 9.39 35.06 4.82 o 4 3 0 3851.38 3575.74 114.20 o 5 3 0 1177.92 1205.55 39.44 o 6 3 0 11.81 10.39 2.06 o 0 4 0 1880.21 1963.19 72.10 o 1 4 0 1014.77 1166.08 33.51 o 2 4 0 1977.01 2231.14 64.04 o 3 4 0 510.99 496.19 14.09 o 4 4 0 125.16 123.47 5.76 o 5 4 0 200.48 173.55 7.34 o 6 4 0 176.09 169.04 8.38 o 1 5 0 1419.24 1448.43 32.87 o 2 5 0 1195.39 1256.43 33.48 o 3 5 0 147.54 141.82 4.94 o 4 5 0 831.88 756.79 24.93 o 5 5 0 288.81 291.94 11.97 o 6 5 0 62.41 69.23 5.87 o 0 6 0 5425.41 5970.59 217.68 o 1 6 0 1114.79 1159.16 28.42 o 2 6 0 777.41 821.78 22.28 o 3 6 0 4097.23 4186.70 119.20 o 4 6 0 125.72 124.11 5.25 o 5 6 0 325.95 308.80 13.66 o 1 7 0 158.08 142.11 5.80 o 2 7 0 197.90 191.16 6.71 o 3 7 0 32.54 27.98 2.61 o 4 7 0 31.52 37.23 2.89 o 5 7 0 69.35 67.15 4.00 o 0 8 0 913.97 899.27 38.53 o 1 8 0 238.90 254.58 11.26 o 2 8 0 209.78 214.92 8.24 o 3 8 0 336.97 343.50 15.96 o 4 8 0 154.35 156.18 7.93 o 1 9 0 529.28 503.28 18.64 o 2 9 0 543.40 576.05 22.28 o 3 9 0 3.60 1.76 2.22 o -7 1 1 517.23 456.28 25.09 o -6 1 1 549.34 544.50 17.17 o -5 1 1 367.98 374.89 12.21 o -4 1 1 4442.93 4481.77 107.47 o -3 1 1 1505.68 1609.91 38.82 o -2 1 1 4282.65 4971.20 120.07 o 0 1 1 233.01 309.26 10.09 o 1 1 1 6618.87 8350.46 303.54 o 2 1 1 12746.89 14416.27 1078.93 o 3 1 1 207.58 170.39 4.78 o 4 1 1 2318.40 2323.36 60.80 o 5 1 1 1711.03 1659.33 48.21 o 6 1 1 150.89 144.90 5.95 o 7 1 1 151.60 119.42 14.83 o -7 2 1 10.45 11.62 3.72 o -6 2 1 618.62 599.60 20.84 o -5 2 1 2074.24 2009.04 53.00 o -4 2 1 7.50 6.80 1.12 o -3 2 1 5824.05 6072.15 171.31 o -2 2 1 6603.15 7949.05 196.28 o -1 2 1 2908.89 3678.71 134.24 o 0 2 1 13818.02 16078.39 1012.86 o 2 2 1 79.15 87.12 3.74 o 3 2 1 5517.56 5758.15 162.52 o 4 2 1 2833.36 2796.31 79.86 o 5 2 1 60.76 62.53 3.46 o 6 2 1 957.46 895.52 34.53 o 7 2 1 187.18 156.37 11.40 o -7 3 1 7.34 11.37 10.40 o -6 3 1 0.97 3.03 1.65 o -5 3 1 11.32 11.64 2.06 o -4 3 1 0.90 3.49 1.09 o -3 3 1 27.75 36.20 1.76 o -2 3 1 44.17 65.49 3.12 o -1 3 1 3.88 19.26 1.56 o 0 3 1 146.64 178.48 5.19 o 1 3 1 1040.60 1152.20 30.26 o 2 3 1 62.51 104.34 6.05 o 3 3 1 47.21 49.74 2.60 o 4 3 1 5.12 5.54 1.49 o 5 3 1 210.80 197.75 7.14 o 6 3 1 3.85 5.96 1.90 o -6 4 1 590.20 595.54 23.84 o -5 4 1 1353.18 1272.24 41.87 o -4 4 1 17.16 16.45 2.16 o -3 4 1 3567.28 3629.90 115.50 o -2 4 1 10909.13 11082.95 404.60 o -1 4 1 118.53 129.98 5.91 o 0 4 1 8186.85 9581.42 301.59 o 1 4 1 6873.99 7599.30 180.86 o 2 4 1 143.71 157.78 5.74 o 3 4 1 4687.34 4726.08 113.44 o 4 4 1 1572.64 1524.16 49.69 o 5 4 1 52.03 46.54 3.26 o 6 4 1 613.26 602.86 24.19 o -6 5 1 99.43 108.97 6.45 o -5 5 1 160.56 150.99 6.09 o -4 5 1 1684.20 1623.43 53.52 o -3 5 1 475.38 492.93 12.89 o -2 5 1 1463.94 1582.53 45.81 o -1 5 1 3415.45 3446.75 100.30 o 0 5 1 1117.93 1228.38 41.72 o 1 5 1 2767.45 3119.56 82.61 o 2 5 1 1779.47 1854.55 53.41 o 3 5 1 229.11 201.49 6.05 o 4 5 1 346.50 351.57 13.06 o 5 5 1 703.04 711.51 24.07 o 6 5 1 15.71 9.15 3.59 o -5 6 1 22.77 20.74 2.20 o -4 6 1 7.97 6.53 1.31 o -3 6 1 405.98 375.92 11.25 o -2 6 1 91.29 86.54 3.53 o -1 6 1 7.83 7.22 1.17 o 0 6 1 259.47 261.23 8.42 o 1 6 1 124.96 130.14 4.34 o 2 6 1 14.83 13.80 1.32 o 3 6 1 6.72 7.38 1.41 o 4 6 1 24.50 32.62 2.54 o 5 6 1 3.44 2.89 2.08 o -5 7 1 90.29 89.21 4.79 o -4 7 1 606.52 678.83 22.90 o -3 7 1 315.75 329.31 9.68 o -2 7 1 253.74 263.25 8.73 o -1 7 1 2786.54 2774.39 72.22 o 0 7 1 142.03 136.08 5.57 o 1 7 1 561.14 557.08 19.02 o 2 7 1 1858.44 1872.78 53.97 o 3 7 1 149.23 151.27 5.75 o 4 7 1 378.90 395.88 14.00 o 5 7 1 502.34 570.34 24.44 o -4 8 1 51.04 28.23 4.05 o -3 8 1 408.27 433.87 14.99 o -2 8 1 468.89 494.12 13.92 o -1 8 1 0.83 1.29 1.06 o 0 8 1 759.88 743.56 21.97 o 1 8 1 509.55 562.46 23.72 o 2 8 1 14.01 10.57 1.64 o 3 8 1 410.56 443.94 20.36 o 4 8 1 338.80 349.43 14.50 o -3 9 1 12.28 10.58 2.43 o -2 9 1 13.87 10.43 1.71 o -1 9 1 3.06 1.76 1.34 o 0 9 1 43.35 42.20 3.31 o 1 9 1 41.77 43.06 3.50 o 2 9 1 66.40 64.23 3.19 o 3 9 1 2.40 4.40 1.99 o -7 0 2 264.85 256.30 16.48 o -6 0 2 463.89 395.57 19.76 o -5 0 2 4172.29 4020.99 147.92 o -4 0 2 2383.27 2433.80 89.55 o -3 0 2 3299.80 3428.36 108.62 o -1 0 2 2799.90 3103.29 138.66 o 0 0 2 310.01 440.88 13.22 o 2 0 2 2213.71 2731.44 99.94 o 3 0 2 1727.42 1688.02 62.16 o 4 0 2 6184.26 6029.36 243.81 o 5 0 2 217.80 204.43 9.20 o 6 0 2 799.75 837.57 50.27 o 7 0 2 611.12 680.58 91.40 o -7 1 2 134.28 90.70 10.17 o -6 1 2 93.17 83.34 4.92 o -5 1 2 113.96 107.78 4.56 o -4 1 2 1560.27 1602.55 32.59 o -3 1 2 1429.95 1550.84 35.04 o -2 1 2 0.55 2.89 0.74 o -1 1 2 11532.76 9421.80 593.88 o 0 1 2 227.37 255.58 7.39 o 1 1 2 4.37 12.78 0.85 o 2 1 2 3090.66 3672.39 103.74 o 3 1 2 2251.70 2375.14 61.78 o 4 1 2 403.87 424.49 13.18 o 5 1 2 515.08 492.84 15.41 o 6 1 2 41.21 42.73 4.13 o 7 1 2 0.16 2.01 3.67 o -7 2 2 54.01 56.59 7.20 o -6 2 2 94.64 94.19 4.79 o -5 2 2 1259.01 1229.15 36.21 o -4 2 2 674.29 668.53 18.26 o -3 2 2 677.96 719.97 19.30 o -2 2 2 4505.61 5160.66 123.03 o -1 2 2 5722.60 6140.27 193.91 o 0 2 2 3713.27 4474.63 129.77 o 1 2 2 2458.83 2842.32 121.75 o 2 2 2 1964.87 2356.03 66.90 o 3 2 2 1506.85 1656.32 61.27 o 4 2 2 967.47 974.64 26.61 o 5 2 2 45.84 46.48 3.95 o 6 2 2 234.11 204.26 11.14 o 7 2 2 139.99 195.85 32.08 o -7 3 2 238.66 239.15 19.36 o -6 3 2 970.30 1040.95 39.66 o -5 3 2 11.69 10.61 1.55 o -4 3 2 2177.28 2068.38 59.48 o -3 3 2 6675.95 6828.46 248.87 o -2 3 2 883.15 1073.97 31.02 o -1 3 2 11045.75 11463.29 417.24 o 0 3 2 10325.75 10361.87 292.16 o 1 3 2 1171.36 1283.74 27.32 o 2 3 2 11280.90 12526.61 591.15 o 3 3 2 3322.24 3364.13 106.86 o 4 3 2 301.52 346.58 14.66 o 5 3 2 1760.31 1860.85 69.10 o 6 3 2 381.42 328.05 23.50 o -6 4 2 15.80 17.98 2.27 o -5 4 2 312.16 285.64 9.76 o -4 4 2 92.16 91.47 4.01 o -3 4 2 476.20 529.56 16.30 o -2 4 2 439.02 446.54 15.60 o -1 4 2 399.54 462.58 13.87 o 0 4 2 923.51 1074.45 54.61 o 1 4 2 518.66 535.42 13.45 o 2 4 2 798.17 873.45 23.43 o 3 4 2 359.13 380.93 9.86 o 4 4 2 514.25 500.20 14.19 o 5 4 2 98.36 89.79 4.70 o 6 4 2 68.94 74.41 5.13 o -6 5 2 161.21 175.26 11.01 o -5 5 2 0.82 0.64 1.34 o -4 5 2 916.48 789.32 24.42 o -3 5 2 144.79 134.62 4.78 o -2 5 2 4.49 6.05 1.22 o -1 5 2 2402.46 2398.56 62.32 o 0 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235.53 227.85 10.15 o 4 8 2 140.15 143.51 15.03 o -3 9 2 317.44 330.84 13.69 o -2 9 2 5.32 3.35 1.49 o -1 9 2 509.51 478.19 16.13 o 0 9 2 529.62 469.63 18.96 o 1 9 2 34.00 34.38 3.29 o 2 9 2 348.07 376.25 13.02 o -7 1 3 178.90 191.38 15.18 o -6 1 3 920.09 901.75 25.01 o -5 1 3 215.80 214.45 6.55 o -4 1 3 1311.88 1323.25 32.36 o -3 1 3 7366.52 7383.55 190.20 o -2 1 3 1791.04 1835.13 47.59 o -1 1 3 10052.46 9193.88 334.39 o 0 1 3 20488.81 19263.16 1213.58 o 1 1 3 1054.29 1283.95 56.05 o 2 1 3 4251.40 4481.44 130.71 o 3 1 3 6996.49 7142.07 225.60 o 4 1 3 295.95 293.40 9.42 o 5 1 3 1097.91 1068.29 34.82 o 6 1 3 594.72 562.02 22.76 o 7 1 3 0.77 10.60 5.78 o -7 2 3 472.35 474.18 17.43 o -6 2 3 14.75 12.08 1.96 o -5 2 3 2059.70 1960.62 52.06 o -4 2 3 3004.79 3115.73 99.12 o -3 2 3 8.26 12.41 1.43 o -2 2 3 8591.12 8372.61 305.73 o -1 2 3 9280.61 10600.87 555.74 o 0 2 3 945.82 1316.39 48.46 o 1 2 3 9363.29 9406.14 265.27 o 2 2 3 2310.65 2344.10 60.83 o 3 2 3 142.00 141.92 5.24 o 4 2 3 2231.01 2262.07 64.62 o 5 2 3 943.42 974.84 31.95 o 6 2 3 72.95 73.68 5.43 o -7 3 3 14.47 4.43 4.05 o -6 3 3 21.84 24.11 2.55 o -5 3 3 17.92 10.39 2.89 o -4 3 3 206.63 204.03 5.73 o -3 3 3 23.65 30.04 2.12 o -2 3 3 97.51 121.86 5.18 o -1 3 3 30.01 38.54 1.88 o 0 3 3 153.91 180.23 5.41 o 1 3 3 121.00 134.78 3.74 o 2 3 3 271.63 268.98 7.18 o 3 3 3 5.10 5.58 1.17 o 4 3 3 1.26 1.76 0.99 o 5 3 3 10.94 6.94 1.53 o 6 3 3 2.29 4.80 2.14 o -6 4 3 4.86 5.99 2.70 o -5 4 3 1021.57 958.59 26.37 o -4 4 3 3206.59 2996.71 75.28 o -3 4 3 4.02 10.63 2.68 o -2 4 3 4344.48 4392.17 105.12 o -1 4 3 5192.33 5713.55 152.71 o 0 4 3 30.52 32.50 1.79 o 1 4 3 5381.30 5351.73 138.14 o 2 4 3 3360.13 3411.13 68.35 o 3 4 3 296.36 315.60 7.42 o 4 4 3 2376.21 2446.53 59.06 o 5 4 3 433.54 426.42 17.60 o 6 4 3 57.12 58.85 4.53 o -6 5 3 462.19 473.74 16.52 o -5 5 3 114.45 118.12 5.23 o -4 5 3 520.75 511.28 17.44 o -3 5 3 1888.87 1829.47 44.55 o -2 5 3 562.70 625.10 18.87 o -1 5 3 1424.64 1470.42 40.86 o 0 5 3 3614.34 3841.93 140.87 o 1 5 3 651.99 693.83 18.74 o 2 5 3 1710.12 1823.95 44.30 o 3 5 3 1836.54 1814.49 52.51 o 4 5 3 38.51 46.19 2.99 o 5 5 3 333.69 375.72 19.37 o 6 5 3 276.22 365.61 24.37 o -5 6 3 34.77 34.66 2.79 o -4 6 3 21.62 15.64 1.76 o -3 6 3 138.90 134.35 4.46 o -2 6 3 37.42 40.72 2.63 o -1 6 3 70.57 71.11 3.11 o 0 6 3 50.63 65.15 3.03 o 1 6 3 66.09 65.31 3.50 o 2 6 3 81.05 88.41 4.37 o 3 6 3 46.17 48.24 3.08 o 4 6 3 77.20 84.60 4.45 o 5 6 3 4.04 3.40 1.54 o -5 7 3 143.82 132.97 7.75 o -4 7 3 506.15 492.56 15.74 o -3 7 3 1459.02 1444.41 33.16 o -2 7 3 70.82 68.67 3.12 o -1 7 3 745.04 735.23 21.65 o 0 7 3 2672.56 2598.35 67.63 o 1 7 3 125.11 126.88 5.71 o 2 7 3 871.34 869.64 36.07 o 3 7 3 968.40 1020.76 30.06 o 4 7 3 26.45 26.16 3.40 o -4 8 3 139.92 149.00 7.19 o -3 8 3 1.00 3.49 1.57 o -2 8 3 835.98 861.46 23.22 o -1 8 3 338.51 340.59 10.66 o 0 8 3 5.08 3.96 1.17 o 1 8 3 647.80 655.04 19.62 o 2 8 3 524.52 554.29 16.86 o 3 8 3 21.97 20.73 2.17 o 4 8 3 210.58 207.01 29.38 o -2 9 3 13.42 12.83 2.26 o -1 9 3 167.77 139.85 7.54 o 0 9 3 29.84 24.24 2.00 o 1 9 3 1.61 2.34 1.19 o 2 9 3 11.90 8.32 1.46 o -7 0 4 507.11 402.41 31.59 o -6 0 4 1148.05 1070.02 41.44 o -5 0 4 974.20 875.31 34.25 o -4 0 4 5874.10 5541.67 175.27 o -3 0 4 1589.68 1539.97 49.28 o -2 0 4 1945.79 1836.12 67.32 o 0 0 4 4225.35 4253.25 134.29 o 2 0 4 11630.21 11983.17 1141.44 o 3 0 4 70.52 60.98 2.84 o 4 0 4 2054.01 2040.48 93.16 o 5 0 4 2133.87 2170.62 99.23 o 6 0 4 57.67 53.43 5.58 o -7 1 4 1.27 2.28 3.73 o -6 1 4 631.07 616.56 17.79 o -5 1 4 98.42 92.83 3.54 o -4 1 4 2.45 5.67 1.13 o -3 1 4 2692.58 2734.25 65.63 o -2 1 4 793.23 766.52 24.05 o -1 1 4 6.35 7.54 0.77 o 0 1 4 4605.18 4597.04 129.97 o 1 1 4 1493.61 1706.47 60.39 o 2 1 4 71.36 76.12 2.70 o 3 1 4 1628.46 1618.59 46.46 o 4 1 4 217.87 208.21 6.40 o 5 1 4 6.47 4.56 1.54 o 6 1 4 287.39 270.04 11.97 o -7 2 4 339.77 374.96 23.50 o -6 2 4 55.19 57.94 3.22 o -5 2 4 29.69 34.83 2.58 o -4 2 4 1589.44 1574.60 38.44 o -3 2 4 801.20 824.04 26.51 o -2 2 4 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