#------------------------------------------------------------------------------ #$Date: 2023-11-01 18:53:02 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287206 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519457.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_4519457 _cell_angle_alpha 90.000 _cell_angle_beta 95.985 _cell_angle_gamma 90.000 _cell_length_a 6.1017 _cell_length_b 8.1493 _cell_length_c 14.2107 _exptl_crystal_F_000 407.32 _reflns_d_resolution_high 0.8197 _cod_data_source_file S11_Pq-Br_0_13_I_1_87_P21_c.fcf _cod_data_source_block jw25372 _shelx_title ' jw25372_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.29 _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 2780.27 3364.15 76.64 o 2 0 0 8725.77 10381.98 227.45 o 3 0 0 19369.63 20565.65 446.29 o 4 0 0 2521.24 2392.99 209.52 o 5 0 0 1877.84 1784.61 67.72 o 6 0 0 2767.44 2664.49 97.51 o 7 0 0 72.72 65.24 12.77 o 1 1 0 1749.86 2245.15 60.66 o 2 1 0 4881.72 5566.25 111.76 o 3 1 0 501.65 563.08 12.88 o 4 1 0 507.45 493.80 15.79 o 5 1 0 986.18 918.18 26.92 o 6 1 0 0.16 11.49 6.26 o 7 1 0 249.48 240.63 13.08 o 0 2 0 4758.91 5040.88 228.51 o 1 2 0 11142.29 12427.09 227.17 o 2 2 0 3689.94 4173.73 143.48 o 3 2 0 4987.00 5107.07 89.45 o 4 2 0 685.80 714.99 18.94 o 5 2 0 458.96 437.42 18.06 o 6 2 0 590.92 561.96 30.28 o 7 2 0 51.20 39.14 10.94 o 1 3 0 11146.39 11618.49 199.87 o 2 3 0 5419.05 5155.50 95.85 o 3 3 0 30.28 39.22 3.48 o 4 3 0 5398.53 5030.93 125.55 o 5 3 0 2002.46 1991.64 52.78 o 6 3 0 2.82 10.26 5.25 o 7 3 0 790.83 770.08 51.09 o 0 4 0 2250.75 2394.51 70.60 o 1 4 0 1048.73 1173.56 22.39 o 2 4 0 2006.97 2098.26 41.18 o 3 4 0 650.58 606.02 26.56 o 4 4 0 193.63 190.67 8.65 o 5 4 0 246.74 222.02 10.97 o 6 4 0 242.79 233.91 16.09 o 1 5 0 2348.28 2389.31 43.32 o 2 5 0 1832.43 1797.00 39.20 o 3 5 0 124.79 117.91 11.13 o 4 5 0 1285.06 1213.96 32.58 o 5 5 0 569.88 521.67 26.22 o 6 5 0 66.44 83.03 20.88 o 0 6 0 6972.00 7097.13 175.68 o 1 6 0 1649.76 1605.64 32.39 o 2 6 0 1098.65 1043.05 25.14 o 3 6 0 5591.43 5222.26 132.78 o 4 6 0 239.35 277.47 14.53 o 5 6 0 445.88 463.33 23.13 o 1 7 0 142.00 151.58 6.53 o 2 7 0 182.27 168.25 9.70 o 3 7 0 51.54 50.54 6.26 o 4 7 0 29.11 32.62 5.50 o 5 7 0 75.27 49.93 12.65 o 0 8 0 1545.27 1576.35 49.04 o 1 8 0 336.58 349.48 11.51 o 2 8 0 320.00 310.30 12.05 o 3 8 0 602.73 628.66 23.49 o 4 8 0 251.55 274.53 16.38 o 1 9 0 723.65 744.70 25.01 o 2 9 0 730.00 813.96 24.05 o 3 9 0 2.49 6.80 5.42 o -7 1 1 949.05 979.34 42.37 o -6 1 1 721.16 731.12 26.37 o -5 1 1 758.47 705.70 22.00 o -4 1 1 6593.42 6576.88 133.15 o -3 1 1 1955.61 2006.25 34.83 o -2 1 1 6208.09 6948.95 113.21 o -1 1 1 15624.94 17878.54 305.51 o 0 1 1 501.29 585.73 13.46 o 1 1 1 8621.93 10748.76 254.98 o 2 1 1 17691.62 19609.40 387.93 o 3 1 1 494.64 426.49 12.94 o 4 1 1 3103.67 3049.24 69.15 o 5 1 1 2845.71 2719.86 88.14 o 6 1 1 324.66 303.64 14.54 o 7 1 1 242.82 264.22 13.93 o -7 2 1 4.04 5.87 13.12 o -6 2 1 1021.39 1049.31 36.45 o -5 2 1 2853.96 2733.67 89.41 o -4 2 1 1.57 5.29 2.36 o -3 2 1 8150.79 8217.18 142.44 o -2 2 1 8536.53 8934.11 168.77 o -1 2 1 2886.83 3424.21 86.41 o 0 2 1 18094.76 20458.73 550.46 o 1 2 1 28266.85 32099.68 1076.78 o 2 2 1 115.56 117.75 4.62 o 3 2 1 7308.34 7390.32 176.13 o 4 2 1 4233.54 4095.31 91.96 o 5 2 1 45.18 46.36 5.91 o 6 2 1 1545.20 1561.94 42.14 o 7 2 1 385.81 420.73 22.95 o -7 3 1 19.67 13.46 14.50 o -6 3 1 3.98 1.69 6.22 o -5 3 1 5.97 2.82 4.57 o -4 3 1 12.94 19.66 3.21 o -3 3 1 48.76 53.53 3.27 o -2 3 1 13.75 13.11 1.81 o -1 3 1 27.41 46.34 5.91 o 0 3 1 250.66 274.52 7.92 o 1 3 1 1348.31 1499.58 28.69 o 2 3 1 27.16 39.69 3.03 o 3 3 1 87.51 94.22 5.81 o 4 3 1 16.84 15.91 2.93 o 5 3 1 339.95 300.43 11.94 o 6 3 1 2.56 8.48 6.23 o 7 3 1 18.36 10.01 16.91 o -6 4 1 1042.90 1017.07 57.82 o -5 4 1 2021.97 1941.07 51.71 o -4 4 1 5.45 4.28 3.12 o -3 4 1 5170.94 5183.71 91.18 o -2 4 1 14270.99 14726.05 293.23 o -1 4 1 180.20 195.36 5.82 o 0 4 1 11305.57 11617.10 214.36 o 1 4 1 9359.84 9915.18 197.12 o 2 4 1 176.27 189.10 7.06 o 3 4 1 6722.80 6323.90 128.15 o 4 4 1 2643.78 2621.33 59.96 o 5 4 1 54.68 18.05 17.61 o 6 4 1 1063.19 1048.23 48.21 o -6 5 1 109.44 144.86 23.47 o -5 5 1 288.07 294.97 22.98 o -4 5 1 2264.74 2272.24 137.90 o -3 5 1 591.73 551.91 25.20 o -2 5 1 2067.56 2018.95 39.47 o -1 5 1 4362.99 4269.28 81.43 o 0 5 1 1349.13 1365.18 27.95 o 1 5 1 3389.54 3549.25 72.88 o 2 5 1 2372.86 2264.02 48.89 o 3 5 1 387.46 356.94 12.76 o 4 5 1 454.30 474.26 25.01 o 5 5 1 1047.05 1073.92 36.97 o 6 5 1 44.36 47.94 9.04 o -5 6 1 60.57 63.81 9.43 o -4 6 1 9.49 8.19 4.36 o -3 6 1 665.54 605.41 32.59 o -2 6 1 174.55 177.46 8.70 o -1 6 1 8.18 9.65 2.37 o 0 6 1 435.57 450.27 10.87 o 1 6 1 295.04 315.58 9.07 o 2 6 1 18.62 16.87 3.63 o 3 6 1 13.31 21.86 4.54 o 4 6 1 61.78 68.13 8.77 o 5 6 1 7.78 2.64 5.26 o -5 7 1 206.56 184.49 24.66 o -4 7 1 1039.43 1040.90 59.99 o -3 7 1 362.70 391.38 15.99 o -2 7 1 436.38 407.09 15.33 o -1 7 1 3871.32 3932.13 75.10 o 0 7 1 254.14 266.26 9.27 o 1 7 1 827.50 818.87 19.03 o 2 7 1 2778.84 2726.05 72.29 o 3 7 1 247.64 237.09 12.02 o 4 7 1 517.11 515.63 35.39 o 5 7 1 854.98 782.67 37.99 o -4 8 1 53.58 39.21 6.58 o -3 8 1 542.31 564.35 19.06 o -2 8 1 577.42 607.76 19.73 o -1 8 1 2.04 3.47 3.34 o 0 8 1 901.94 913.91 22.17 o 1 8 1 656.74 697.70 19.31 o 2 8 1 7.46 10.29 4.14 o 3 8 1 556.54 590.38 19.76 o 4 8 1 470.68 461.06 17.72 o -3 9 1 28.73 27.98 6.09 o -2 9 1 37.66 39.96 5.31 o -1 9 1 10.45 8.34 5.10 o 0 9 1 70.93 68.54 7.88 o 1 9 1 71.06 72.81 14.05 o 2 9 1 138.97 135.65 8.46 o 3 9 1 10.80 7.26 5.28 o -7 0 2 341.78 289.94 25.89 o -6 0 2 886.36 857.95 36.61 o -5 0 2 5946.07 5739.22 261.13 o -4 0 2 2893.24 2919.66 75.98 o -3 0 2 5071.98 5301.92 132.15 o -2 0 2 29321.77 31394.87 1520.48 o -1 0 2 3572.73 4153.46 101.38 o 0 0 2 917.98 1125.09 42.18 o 2 0 2 3190.64 3460.00 99.03 o 3 0 2 2828.82 2731.05 97.98 o 4 0 2 9223.74 8917.48 309.47 o 5 0 2 466.19 427.21 20.40 o 6 0 2 1191.38 1197.75 68.70 o 7 0 2 1210.50 1219.34 47.32 o -7 1 2 236.01 242.72 21.23 o -6 1 2 162.43 149.32 10.21 o -5 1 2 88.44 89.48 7.08 o -4 1 2 2221.79 2187.96 43.83 o -3 1 2 1877.96 1865.35 34.71 o -2 1 2 9.30 10.54 1.39 o -1 1 2 13954.22 15654.82 377.73 o 0 1 2 519.88 622.74 11.39 o 1 1 2 11.22 18.42 2.05 o 2 1 2 4080.68 4354.58 96.77 o 3 1 2 3159.96 3254.45 66.64 o 4 1 2 491.10 486.60 13.60 o 5 1 2 775.03 743.61 26.20 o 6 1 2 95.61 99.91 10.00 o 7 1 2 0.66 2.85 4.86 o -7 2 2 78.82 56.94 11.79 o -6 2 2 193.39 174.67 11.15 o -5 2 2 1916.47 1890.63 58.54 o -4 2 2 799.22 779.51 17.64 o -3 2 2 1067.73 1056.07 20.38 o -2 2 2 6289.04 6581.13 107.47 o -1 2 2 6825.64 7652.61 142.54 o 0 2 2 5087.73 5484.58 94.75 o 1 2 2 4103.57 4176.72 80.09 o 2 2 2 2419.54 2621.20 54.53 o 3 2 2 2088.62 2111.34 55.16 o 4 2 2 1683.16 1672.70 50.81 o 5 2 2 115.32 110.36 6.78 o 6 2 2 390.92 388.07 14.12 o 7 2 2 293.61 286.14 25.55 o -7 3 2 513.38 544.42 38.47 o -6 3 2 1453.95 1481.62 58.54 o -5 3 2 51.94 54.28 7.10 o -4 3 2 3589.04 3485.95 66.86 o -3 3 2 8748.12 8581.33 159.20 o -2 3 2 1183.26 1285.68 27.56 o -1 3 2 15660.89 15824.17 343.71 o 0 3 2 13534.09 13695.57 271.30 o 1 3 2 1389.95 1590.54 31.21 o 2 3 2 15439.45 14787.96 322.61 o 3 3 2 5010.62 4957.24 101.19 o 4 3 2 350.38 370.43 10.90 o 5 3 2 2765.72 2799.55 64.81 o 6 3 2 758.60 761.98 23.25 o -6 4 2 33.12 53.32 12.43 o -5 4 2 389.04 372.31 16.44 o -4 4 2 79.82 76.88 6.42 o -3 4 2 572.04 601.58 18.36 o -2 4 2 504.98 523.48 15.06 o -1 4 2 466.48 514.64 12.06 o 0 4 2 1032.09 1089.64 24.66 o 1 4 2 760.28 778.73 21.32 o 2 4 2 833.78 869.34 22.76 o 3 4 2 415.97 380.01 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3666.89 76.29 o 5 4 3 878.21 852.12 23.05 o 6 4 3 75.69 62.98 8.82 o -6 5 3 703.11 716.20 71.46 o -5 5 3 122.89 127.19 10.26 o -4 5 3 792.61 795.36 36.92 o -3 5 3 2592.67 2491.50 49.62 o -2 5 3 636.48 608.27 17.21 o -1 5 3 1987.47 1992.91 39.81 o 0 5 3 4627.41 4548.79 93.03 o 1 5 3 897.58 905.22 18.50 o 2 5 3 2308.74 2182.10 52.39 o 3 5 3 2628.17 2534.64 60.04 o 4 5 3 75.83 86.70 7.70 o 5 5 3 483.25 505.82 22.38 o 6 5 3 471.62 510.54 43.61 o -5 6 3 71.85 67.98 8.87 o -4 6 3 50.30 52.64 6.59 o -3 6 3 185.60 178.73 8.46 o -2 6 3 155.84 145.60 7.01 o -1 6 3 157.87 161.97 6.06 o 0 6 3 33.30 31.62 3.02 o 1 6 3 175.95 179.95 7.92 o 2 6 3 168.06 146.87 9.47 o 3 6 3 53.78 50.89 5.58 o 4 6 3 190.16 187.49 9.94 o 5 6 3 20.66 17.91 6.58 o -5 7 3 189.03 204.33 16.91 o -4 7 3 840.65 790.04 35.16 o -3 7 3 2154.06 1955.28 72.89 o -2 7 3 105.49 114.75 6.28 o -1 7 3 1160.01 1182.41 25.17 o 0 7 3 3934.57 3965.54 71.61 o 1 7 3 170.62 173.19 8.50 o 2 7 3 1301.01 1279.52 34.62 o 3 7 3 1531.41 1559.48 77.97 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75.91 o -2 1 4 1156.54 1168.53 31.55 o -1 1 4 21.62 28.20 2.56 o 0 1 4 6616.60 6737.38 123.99 o 1 1 4 1934.02 2000.32 37.91 o 2 1 4 118.88 112.35 5.11 o 3 1 4 2309.85 2218.91 59.51 o 4 1 4 425.79 439.19 15.65 o 5 1 4 9.38 11.88 3.26 o 6 1 4 512.91 504.97 22.70 o -7 2 4 548.67 568.83 29.68 o -6 2 4 68.13 74.47 9.50 o -5 2 4 106.19 108.20 9.23 o -4 2 4 2436.34 2262.65 49.19 o -3 2 4 878.57 910.07 20.56 o -2 2 4 2558.95 2596.25 49.56 o -1 2 4 4469.35 4559.03 71.05 o 0 2 4 375.63 385.98 9.98 o 1 2 4 2713.03 2725.32 60.91 o 2 2 4 4651.77 4339.46 99.79 o 3 2 4 252.63 234.71 7.69 o 4 2 4 1398.73 1354.63 30.16 o 5 2 4 1032.40 1033.48 34.37 o 6 2 4 37.75 39.45 10.93 o -6 3 4 1684.50 1743.96 68.09 o -5 3 4 2323.14 2268.48 54.08 o -4 3 4 946.42 924.66 20.69 o -3 3 4 7855.39 7773.07 156.99 o -2 3 4 8529.45 8185.56 153.15 o -1 3 4 1801.23 1887.65 30.58 o 0 3 4 14292.68 14133.92 259.51 o 1 3 4 7997.47 8053.98 197.35 o 2 3 4 943.31 915.97 21.20 o 3 3 4 5931.09 5786.47 117.83 o 4 3 4 2329.29 2230.94 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