#------------------------------------------------------------------------------ #$Date: 2023-11-01 18:58:35 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287209 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519460.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_4519460 _cell_angle_alpha 90.000 _cell_angle_beta 95.870 _cell_angle_gamma 90.000 _cell_length_a 6.0008 _cell_length_b 8.1403 _cell_length_c 13.7931 _exptl_crystal_F_000 371.86 _reflns_d_resolution_high 0.8177 _cod_data_source_file S14_Pq-Br_1_11_I_0_89_P21_c.fcf _cod_data_source_block jw25391 _shelx_title ' jw25391_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.43 _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 1131.90 1177.35 55.90 o 3 0 0 12586.55 10575.55 468.18 o 4 0 0 1152.58 1115.85 41.62 o 5 0 0 1154.53 1244.46 83.65 o 6 0 0 1385.83 1398.11 64.37 o 7 0 0 10.65 14.21 4.29 o 1 1 0 889.50 943.16 24.40 o 2 1 0 3336.48 3233.55 76.86 o 3 1 0 521.14 569.38 18.61 o 4 1 0 258.29 238.80 7.75 o 5 1 0 535.04 495.69 17.65 o 6 1 0 2.57 0.75 5.77 o 7 1 0 130.82 118.50 7.66 o 0 2 0 2219.39 2368.53 105.57 o 1 2 0 8833.31 7824.01 245.41 o 2 2 0 2826.88 2785.12 106.14 o 3 2 0 2681.88 2584.62 66.61 o 4 2 0 358.04 328.54 12.07 o 5 2 0 276.87 243.23 10.95 o 6 2 0 240.88 219.79 9.90 o 7 2 0 12.86 15.01 3.54 o 1 3 0 7275.12 6088.92 191.31 o 2 3 0 2452.71 1855.90 62.09 o 3 3 0 4.98 6.48 1.33 o 4 3 0 3245.87 2960.10 130.94 o 5 3 0 921.06 907.08 43.75 o 6 3 0 13.39 11.39 2.40 o 0 4 0 1764.93 1576.01 100.56 o 1 4 0 1001.85 1075.66 32.72 o 2 4 0 2003.79 2054.20 62.51 o 3 4 0 441.21 419.94 9.38 o 4 4 0 107.29 104.99 4.78 o 5 4 0 192.01 164.02 8.35 o 6 4 0 154.33 144.72 15.71 o 1 5 0 1025.25 1002.31 28.80 o 2 5 0 911.32 827.28 47.31 o 3 5 0 143.83 146.42 4.26 o 4 5 0 642.34 684.14 32.94 o 5 5 0 210.79 211.81 8.70 o 6 5 0 59.48 57.61 5.51 o 0 6 0 4701.26 4609.63 214.85 o 1 6 0 864.61 829.54 27.12 o 2 6 0 636.74 607.71 18.22 o 3 6 0 3438.02 3775.82 90.23 o 4 6 0 88.22 97.71 4.94 o 5 6 0 279.73 275.89 17.41 o 1 7 0 156.40 161.86 8.07 o 2 7 0 181.28 191.95 8.05 o 3 7 0 24.34 21.62 2.69 o 4 7 0 27.75 31.15 3.69 o 5 7 0 66.27 70.43 15.17 o 0 8 0 609.26 666.33 30.95 o 1 8 0 193.08 197.34 8.63 o 2 8 0 154.54 160.96 7.75 o 3 8 0 240.40 270.41 13.90 o 4 8 0 112.07 105.90 8.71 o 1 9 0 401.15 441.98 17.37 o 2 9 0 422.85 450.94 18.77 o -7 1 1 407.33 397.48 16.37 o -6 1 1 490.45 496.07 25.58 o -5 1 1 259.10 213.00 11.86 o -4 1 1 3696.18 3431.74 96.90 o -3 1 1 1290.96 1263.38 32.94 o -2 1 1 3587.29 3613.54 92.93 o -1 1 1 8455.08 8190.18 364.14 o 0 1 1 143.68 180.91 6.10 o 1 1 1 5850.63 5789.31 269.30 o 2 1 1 10899.57 10620.73 297.93 o 3 1 1 120.55 98.76 3.86 o 4 1 1 2063.15 1865.91 68.09 o 5 1 1 1356.70 1337.86 43.55 o 6 1 1 112.97 113.97 5.68 o 7 1 1 117.57 90.73 10.65 o -7 2 1 13.49 12.81 3.82 o -6 2 1 489.99 460.67 19.68 o -4 2 1 10.89 10.08 1.52 o -3 2 1 4871.63 4775.79 134.59 o -2 2 1 5844.16 5582.93 157.30 o -1 2 1 2900.76 3158.54 134.29 o 0 2 1 12101.30 11925.17 373.69 o 1 2 1 21376.32 20776.73 934.48 o 2 2 1 69.58 68.22 4.64 o 3 2 1 4974.65 4912.35 178.99 o 4 2 1 2384.91 2241.51 82.46 o 5 2 1 71.30 59.38 3.44 o 6 2 1 813.84 797.05 50.38 o 7 2 1 143.26 118.58 11.04 o -6 3 1 0.35 -0.52 3.19 o -5 3 1 12.87 9.73 2.61 o -4 3 1 2.31 2.52 1.56 o -3 3 1 18.48 22.11 1.21 o -2 3 1 52.79 49.45 2.89 o -1 3 1 1.40 8.18 0.94 o 0 3 1 104.63 101.59 4.02 o 1 3 1 899.71 975.29 26.34 o 2 3 1 85.51 101.95 4.21 o 3 3 1 33.53 35.94 2.17 o 4 3 1 1.40 3.17 1.51 o 5 3 1 177.66 140.95 7.83 o 6 3 1 3.33 -2.80 3.37 o -6 4 1 441.74 455.31 24.61 o -5 4 1 1114.33 1078.44 31.66 o -4 4 1 27.30 25.69 2.42 o -3 4 1 2956.59 2738.37 61.10 o -2 4 1 9304.84 8160.58 256.32 o -1 4 1 85.92 78.09 4.72 o 0 4 1 6886.50 6427.37 201.52 o 1 4 1 5857.45 6008.60 168.81 o 2 4 1 107.16 116.63 4.76 o 3 4 1 3921.71 3597.59 92.66 o 4 4 1 1220.50 1020.50 33.49 o 5 4 1 49.89 41.22 3.55 o 6 4 1 496.78 481.37 18.66 o -6 5 1 96.98 123.33 9.43 o -5 5 1 118.19 118.19 6.18 o -4 5 1 1449.15 1530.79 58.89 o -3 5 1 409.08 433.91 10.45 o -2 5 1 1240.82 1172.43 43.95 o -1 5 1 2900.26 2752.45 80.14 o 0 5 1 965.65 906.01 26.05 o 1 5 1 2473.02 2393.04 67.73 o 2 5 1 1525.55 1382.02 51.74 o 3 5 1 154.41 143.47 4.96 o 4 5 1 303.40 332.07 11.02 o 5 5 1 559.04 631.06 22.48 o 6 5 1 10.44 15.82 4.86 o -5 6 1 12.05 11.70 4.45 o -4 6 1 6.74 4.47 2.10 o -3 6 1 291.97 309.63 9.05 o -2 6 1 63.34 58.18 3.96 o -1 6 1 4.37 6.43 1.57 o 0 6 1 182.52 172.17 6.48 o 1 6 1 60.25 66.45 6.69 o 2 6 1 11.57 13.04 1.92 o 3 6 1 17.51 24.82 3.91 o 4 6 1 14.76 19.16 2.65 o 5 6 1 3.06 4.16 3.55 o -5 7 1 57.46 66.53 14.52 o -4 7 1 431.09 492.92 20.13 o -3 7 1 262.41 298.86 11.24 o -2 7 1 180.20 189.93 7.08 o -1 7 1 2204.15 2168.74 79.54 o 0 7 1 92.34 88.42 5.04 o 1 7 1 439.17 423.64 16.49 o 2 7 1 1418.75 1488.82 47.88 o 3 7 1 110.85 117.77 7.39 o 4 7 1 305.59 339.41 12.99 o 5 7 1 381.53 477.25 26.07 o -4 8 1 46.60 53.31 17.55 o -3 8 1 331.91 326.07 13.54 o -2 8 1 406.92 463.14 23.46 o -1 8 1 0.25 1.42 2.69 o 0 8 1 650.99 685.73 25.90 o 1 8 1 435.07 478.88 22.63 o 2 8 1 14.64 15.99 2.88 o 3 8 1 337.62 406.62 29.69 o 4 8 1 282.41 343.02 25.14 o -2 9 1 5.90 1.78 2.65 o -1 9 1 5.25 -0.01 2.81 o 0 9 1 28.53 35.16 3.68 o 1 9 1 26.00 18.49 3.91 o 2 9 1 37.15 50.42 4.63 o 3 9 1 1.68 -5.42 5.42 o -7 0 2 230.75 228.96 14.01 o -6 0 2 331.77 290.82 21.97 o -5 0 2 3615.82 3572.42 160.48 o -4 0 2 2139.21 2100.96 77.45 o -3 0 2 2670.36 2675.78 117.59 o -1 0 2 2356.55 2497.59 156.88 o 0 0 2 170.54 237.00 10.80 o 1 0 2 24158.94 17709.63 1114.89 o 2 0 2 1750.07 1803.61 66.17 o 3 0 2 1390.33 1085.41 70.87 o 4 0 2 5438.33 5221.49 258.84 o 5 0 2 151.93 157.45 13.87 o 6 0 2 717.87 776.11 37.33 o -7 1 2 106.02 96.85 7.26 o -6 1 2 70.43 76.09 4.51 o -5 1 2 127.03 118.08 6.10 o -4 1 2 1329.05 1249.11 32.89 o -3 1 2 1246.69 1218.12 31.74 o -2 1 2 0.23 5.75 1.25 o -1 1 2 10538.73 10441.94 292.58 o 0 1 2 136.75 164.65 7.06 o 1 1 2 3.14 9.12 1.27 o 2 1 2 2784.46 2772.33 78.07 o 3 1 2 1942.22 1844.07 58.82 o 4 1 2 394.39 370.85 14.46 o 5 1 2 445.98 448.32 18.51 o 6 1 2 26.89 32.41 3.09 o 7 1 2 0.14 -1.41 4.32 o -7 2 2 46.76 41.01 5.99 o -6 2 2 72.24 67.50 4.30 o -5 2 2 993.49 930.03 42.06 o -4 2 2 635.60 637.33 15.94 o -3 2 2 542.13 503.69 17.05 o -2 2 2 3772.08 3618.91 114.06 o -1 2 2 5120.98 5712.72 146.58 o 0 2 2 3237.68 3477.43 77.30 o 1 2 2 1865.10 1674.41 49.33 o 2 2 2 1795.35 1885.87 59.72 o 3 2 2 1413.71 1390.71 51.21 o 4 2 2 740.48 638.62 30.79 o 5 2 2 30.85 31.78 5.91 o 6 2 2 198.36 188.53 13.50 o -6 3 2 801.64 757.41 28.90 o -5 3 2 3.88 4.56 1.61 o -4 3 2 1679.66 1579.14 41.37 o -3 3 2 5829.39 5654.87 134.65 o -2 3 2 805.26 850.61 28.40 o -1 3 2 9301.87 9680.34 247.74 o 0 3 2 8823.28 8706.77 238.09 o 1 3 2 1107.94 1263.52 32.69 o 2 3 2 9771.07 9695.21 303.83 o 3 3 2 2774.05 2660.91 84.22 o 4 3 2 309.56 326.63 14.88 o 5 3 2 1476.51 1578.75 59.62 o 6 3 2 276.49 178.73 12.27 o -6 4 2 12.67 15.55 6.04 o -5 4 2 275.67 267.38 11.05 o -4 4 2 102.29 118.11 4.54 o -3 4 2 448.75 439.19 10.36 o -2 4 2 405.10 402.87 20.15 o -1 4 2 361.84 387.40 13.20 o 0 4 2 869.94 873.16 30.47 o 1 4 2 418.62 421.07 13.99 o 2 4 2 797.07 813.59 37.23 o 3 4 2 347.49 312.52 12.69 o 4 4 2 469.90 336.93 17.02 o 5 4 2 84.81 58.56 7.98 o 6 4 2 64.19 61.97 6.19 o -6 5 2 111.14 122.20 9.35 o -5 5 2 1.48 8.02 4.34 o -4 5 2 693.49 722.09 30.61 o -3 5 2 77.70 86.28 3.56 o -2 5 2 8.32 11.22 2.13 o -1 5 2 1920.90 1838.33 47.75 o 0 5 2 1198.30 1074.37 30.86 o 1 5 2 269.64 269.59 9.56 o 2 5 2 1689.92 1624.66 55.26 o 3 5 2 365.44 354.18 14.64 o 4 5 2 0.37 1.83 1.84 o 5 5 2 294.41 318.78 15.67 o 6 5 2 125.51 127.89 7.02 o -5 6 2 762.38 751.26 37.09 o -4 6 2 380.11 396.98 17.88 o -3 6 2 303.78 331.99 9.90 o -2 6 2 3566.48 3738.75 118.26 o -1 6 2 712.62 722.50 19.62 o 0 6 2 862.58 800.83 25.95 o 1 6 2 4101.97 3705.15 116.96 o 2 6 2 259.94 274.43 10.24 o 3 6 2 609.12 598.83 18.21 o 4 6 2 1166.16 1321.49 43.00 o 5 6 2 31.33 35.85 4.84 o -5 7 2 2.93 -1.30 12.14 o -4 7 2 189.18 223.85 11.27 o -3 7 2 87.64 87.14 6.22 o -2 7 2 49.61 46.33 4.07 o -1 7 2 300.18 299.43 9.40 o 0 7 2 305.96 303.98 12.26 o 1 7 2 6.65 7.35 2.40 o 2 7 2 226.59 250.14 9.92 o 3 7 2 3.13 6.49 6.01 o 4 7 2 3.61 1.15 3.61 o 5 7 2 37.52 41.50 9.14 o -4 8 2 147.76 124.16 22.32 o -3 8 2 65.31 55.15 4.40 o -2 8 2 515.81 554.82 16.62 o -1 8 2 297.40 313.56 15.17 o 0 8 2 211.20 207.42 9.03 o 1 8 2 517.33 538.64 20.71 o 2 8 2 50.05 54.06 4.39 o 3 8 2 181.26 195.83 15.06 o 4 8 2 89.73 105.54 13.00 o -2 9 2 3.02 3.13 2.78 o -1 9 2 381.91 407.61 19.31 o 0 9 2 433.87 438.17 17.17 o 1 9 2 32.38 31.11 3.32 o 2 9 2 267.99 304.17 15.46 o -7 1 3 127.53 124.68 7.90 o -6 1 3 714.08 707.21 21.68 o -5 1 3 179.50 174.18 8.09 o -4 1 3 1009.09 889.69 47.35 o -3 1 3 6202.55 5770.83 181.20 o -2 1 3 1584.03 1509.19 52.76 o -1 1 3 8871.53 8659.78 243.02 o 0 1 3 17911.74 11451.66 511.09 o 1 1 3 839.11 916.62 29.20 o 2 1 3 3719.22 3742.51 118.12 o 3 1 3 5950.66 5681.42 170.66 o 4 1 3 233.43 231.93 8.76 o 5 1 3 958.03 969.11 36.29 o 6 1 3 472.99 549.40 22.32 o 7 1 3 1.51 -3.25 8.89 o -7 2 3 408.86 453.70 25.64 o -6 2 3 23.34 21.16 3.72 o -5 2 3 1695.64 1515.75 51.27 o -4 2 3 2722.29 2567.54 66.57 o -3 2 3 17.00 24.49 2.29 o -2 2 3 7522.47 7353.25 153.89 o -1 2 3 8540.36 8961.04 251.90 o 0 2 3 991.29 1098.05 31.44 o 1 2 3 8409.68 8611.97 376.86 o 2 2 3 1825.47 1686.17 53.47 o 3 2 3 142.57 133.81 5.04 o 4 2 3 1899.63 1840.14 58.86 o 5 2 3 810.54 792.94 30.06 o 6 2 3 71.63 72.85 5.27 o -6 3 3 13.53 14.48 3.16 o -5 3 3 14.17 15.80 2.12 o -4 3 3 183.33 165.05 6.24 o -3 3 3 8.15 13.38 1.15 o -2 3 3 99.24 120.29 3.35 o 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111.84 113.43 4.30 o -2 6 3 8.44 9.10 3.57 o -1 6 3 39.65 46.04 2.87 o 0 6 3 56.40 62.96 4.01 o 1 6 3 35.57 34.99 2.75 o 2 6 3 61.49 58.54 4.54 o 3 6 3 47.58 42.31 3.95 o 4 6 3 53.61 49.60 4.41 o 5 6 3 1.87 2.62 7.13 o -5 7 3 110.51 91.95 17.43 o -4 7 3 375.40 382.11 23.51 o -3 7 3 1152.52 652.81 22.20 o -2 7 3 48.32 43.91 2.67 o -1 7 3 566.76 563.90 18.60 o 0 7 3 2100.01 2046.25 86.99 o 1 7 3 101.24 89.66 6.47 o 2 7 3 710.46 739.65 28.05 o 3 7 3 743.25 824.38 27.61 o 4 7 3 16.41 10.68 4.89 o -3 8 3 0.52 2.74 2.61 o -2 8 3 687.85 690.69 22.98 o -1 8 3 306.20 315.69 15.25 o 0 8 3 4.37 2.70 2.22 o 1 8 3 550.93 578.44 22.17 o 2 8 3 453.49 538.11 21.14 o 3 8 3 22.92 25.43 4.40 o 4 8 3 172.61 193.94 17.55 o -2 9 3 6.91 9.83 3.39 o -1 9 3 117.55 111.68 5.15 o 0 9 3 14.40 15.42 2.99 o 1 9 3 0.66 1.82 2.87 o 2 9 3 6.73 8.97 5.05 o -7 0 4 406.27 466.54 36.19 o -6 0 4 1069.35 1081.15 41.45 o -5 0 4 698.38 653.79 22.21 o -4 0 4 5019.31 4699.51 171.48 o -3 0 4 1488.62 1425.71 52.82 o -2 0 4 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485.37 479.76 31.42 o 6 2 4 10.43 8.77 3.04 o -6 3 4 779.11 820.08 33.79 o -5 3 4 1486.15 1472.09 42.15 o -4 3 4 537.88 534.69 12.73 o -3 3 4 4308.98 4331.06 86.31 o -2 3 4 5645.94 5920.30 124.18 o -1 3 4 966.82 1066.51 27.87 o 0 3 4 8763.08 9006.85 230.76 o 1 3 4 5021.77 5243.02 124.60 o 2 3 4 684.51 561.77 21.81 o 3 3 4 3068.07 3036.50 96.04 o 4 3 4 1108.50 1189.23 55.11 o 5 3 4 242.03 225.67 9.78 o 6 3 4 426.06 318.59 23.35 o -6 4 4 23.08 28.36 3.62 o -5 4 4 42.12 46.15 2.99 o -4 4 4 745.44 725.33 18.33 o -3 4 4 120.68 113.81 3.39 o -2 4 4 338.86 362.72 9.22 o -1 4 4 1963.28 1998.49 47.97 o 0 4 4 495.69 560.95 21.14 o 1 4 4 1306.44 1388.93 44.45 o 2 4 4 783.51 843.76 24.48 o 3 4 4 1.75 4.38 1.62 o 4 4 4 102.07 63.69 9.86 o 5 4 4 91.45 65.67 5.89 o 6 4 4 5.08 11.28 3.96 o -6 5 4 152.88 190.47 13.47 o -5 5 4 236.48 147.34 16.69 o -4 5 4 0.26 3.47 2.07 o -3 5 4 2052.83 2070.09 53.76 o -2 5 4 723.97 732.65 17.08 o -1 5 4 24.53 17.24 1.86 o 0 5 4 2413.18 2379.94 105.40 o 1 5 4 709.47 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