#------------------------------------------------------------------------------ #$Date: 2023-11-01 19:16:54 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287219 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519470.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_4519470 _cell_angle_alpha 90.000 _cell_angle_beta 96.173 _cell_angle_gamma 90.000 _cell_length_a 5.9125 _cell_length_b 8.0749 _cell_length_c 13.4343 _exptl_crystal_F_000 334.78 _reflns_d_resolution_high 0.8203 _cod_data_source_file S27_Pq-Br_1_85_Cl_0_15_P21_c.fcf _cod_data_source_block jw25471 _shelx_title ' jw25471_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.33 _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 0 205.49 291.58 3.90 o 2 0 0 4326.99 4578.63 82.66 o 3 0 0 8341.30 8313.18 183.48 o 4 0 0 427.68 441.54 11.12 o 5 0 0 889.28 858.63 28.66 o 6 0 0 959.43 939.38 31.78 o 7 0 0 1.32 3.82 2.05 o 1 1 0 321.79 397.43 4.98 o 2 1 0 2167.08 2202.56 24.59 o 3 1 0 583.19 626.91 7.87 o 4 1 0 135.39 121.90 2.75 o 5 1 0 348.37 337.01 6.39 o 6 1 0 7.43 6.89 1.31 o 7 1 0 132.40 205.58 11.13 o 0 2 0 547.27 661.13 15.23 o 1 2 0 7031.67 6824.72 132.57 o 2 2 0 2227.14 2329.98 30.16 o 3 2 0 1273.92 1280.71 14.61 o 4 2 0 193.73 200.27 4.22 o 5 2 0 216.64 214.96 5.32 o 6 2 0 114.52 118.58 3.11 o 1 3 0 4130.14 4086.16 52.39 o 2 3 0 719.35 647.16 9.27 o 3 3 0 0.73 0.74 0.35 o 4 3 0 2144.84 2054.81 24.81 o 5 3 0 493.22 471.09 16.06 o 6 3 0 39.26 37.65 3.54 o 0 4 0 1514.90 1524.17 24.70 o 1 4 0 1043.35 1088.59 12.65 o 2 4 0 2241.55 2273.55 29.99 o 3 4 0 335.33 332.28 4.23 o 4 4 0 67.80 65.45 1.86 o 5 4 0 223.60 207.84 5.24 o 6 4 0 143.95 141.44 5.00 o 1 5 0 320.66 305.41 4.39 o 2 5 0 313.44 309.14 5.84 o 3 5 0 165.25 161.53 3.83 o 4 5 0 361.82 360.08 10.89 o 5 5 0 73.88 74.52 2.51 o 6 5 0 98.00 97.94 4.11 o 0 6 0 3331.29 3239.42 51.74 o 1 6 0 466.24 449.16 8.89 o 2 6 0 394.80 388.54 6.66 o 3 6 0 2584.10 2507.79 46.60 o 4 6 0 14.49 16.53 1.10 o 5 6 0 247.00 234.32 6.08 o 1 7 0 198.10 191.03 3.27 o 2 7 0 148.69 153.33 3.31 o 3 7 0 25.81 21.85 1.54 o 4 7 0 30.82 34.96 1.67 o 5 7 0 97.24 102.75 5.90 o 0 8 0 212.15 214.65 4.66 o 1 8 0 100.88 99.65 2.31 o 2 8 0 69.24 69.06 2.03 o 3 8 0 64.46 71.58 2.57 o 4 8 0 88.34 81.16 3.28 o 1 9 0 193.60 188.80 3.74 o 2 9 0 302.72 305.27 5.50 o -7 1 1 267.92 278.83 12.46 o -6 1 1 517.53 526.19 13.41 o -5 1 1 64.82 59.88 3.37 o -4 1 1 2174.89 2083.80 29.80 o -3 1 1 835.75 833.02 10.35 o -2 1 1 1810.59 1980.08 23.67 o -1 1 1 3702.27 4128.36 57.60 o 0 1 1 2.75 5.41 0.33 o 1 1 1 3667.28 4026.20 89.13 o 2 1 1 6203.02 6233.45 137.74 o 3 1 1 0.56 2.96 0.39 o 4 1 1 1661.00 1616.22 19.68 o 5 1 1 732.21 705.31 12.15 o 6 1 1 39.57 37.41 2.16 o -7 2 1 38.64 41.14 4.21 o -6 2 1 336.91 333.93 8.55 o -5 2 1 1432.39 1402.99 26.66 o -4 2 1 22.35 24.13 0.99 o -3 2 1 2899.58 2911.43 34.77 o -2 2 1 3753.18 3888.68 43.16 o -1 2 1 3003.04 3033.29 35.42 o 0 2 1 7481.53 7698.14 169.89 o 2 2 1 49.17 48.00 1.09 o 3 2 1 3649.93 3645.46 40.61 o 4 2 1 1548.91 1501.68 18.34 o 5 2 1 149.36 139.08 3.84 o 6 2 1 678.70 673.96 23.60 o -6 3 1 0.73 -0.83 2.15 o -5 3 1 29.46 30.00 1.46 o -4 3 1 23.43 26.11 1.05 o -3 3 1 3.15 5.01 0.63 o -2 3 1 99.81 99.24 1.80 o -1 3 1 29.50 31.00 0.78 o 0 3 1 46.33 48.15 0.93 o 1 3 1 664.32 664.13 7.82 o 2 3 1 174.39 190.12 2.85 o 3 3 1 5.52 6.50 0.59 o 4 3 1 2.87 3.94 0.45 o 5 3 1 140.41 132.85 4.71 o 6 3 1 11.70 13.08 1.66 o -6 4 1 229.81 221.66 19.43 o -5 4 1 763.72 754.37 15.17 o -4 4 1 67.42 71.09 2.40 o -3 4 1 1661.42 1670.54 24.38 o -2 4 1 6131.81 5841.20 82.23 o -1 4 1 43.87 46.03 1.43 o 0 4 1 3654.85 3725.11 44.53 o 1 4 1 3451.61 3503.55 42.94 o 2 4 1 117.35 118.71 2.60 o 3 4 1 2584.26 2523.08 36.14 o 5 4 1 67.11 59.26 2.16 o 6 4 1 339.86 359.35 9.78 o -6 5 1 134.26 146.98 5.89 o -5 5 1 53.37 55.58 2.51 o -4 5 1 1127.91 1084.84 18.41 o -3 5 1 267.64 259.84 7.23 o -2 5 1 725.82 687.59 14.65 o -1 5 1 1742.81 1678.09 21.31 o 0 5 1 649.55 629.35 8.32 o 1 5 1 1998.14 2045.11 29.57 o 2 5 1 877.38 850.99 10.89 o 3 5 1 31.81 29.41 1.79 o 4 5 1 221.15 224.26 4.83 o 5 5 1 433.53 399.70 14.66 o 6 5 1 0.07 2.25 1.48 o -5 6 1 0.02 0.55 0.82 o -4 6 1 5.24 6.77 0.94 o -3 6 1 113.70 107.69 3.32 o -2 6 1 4.17 5.44 0.96 o -1 6 1 3.64 5.43 0.59 o 0 6 1 47.35 49.05 1.38 o 1 6 1 1.41 1.11 0.42 o 2 6 1 15.70 14.21 1.07 o 3 6 1 175.80 166.49 3.52 o 4 6 1 0.54 1.34 0.69 o 5 6 1 0.30 0.49 1.00 o -5 7 1 8.98 7.50 3.03 o -4 7 1 172.59 184.44 4.06 o -3 7 1 211.86 226.30 7.31 o -2 7 1 62.24 59.25 2.05 o -1 7 1 1158.71 1169.02 15.53 o 0 7 1 7.18 7.91 0.66 o 1 7 1 224.01 220.63 3.62 o 2 7 1 707.70 689.49 10.93 o 3 7 1 35.33 35.07 1.49 o 4 7 1 258.60 247.42 7.86 o -4 8 1 71.18 63.07 2.20 o -3 8 1 261.11 270.70 5.57 o -2 8 1 383.46 385.22 6.59 o -1 8 1 0.65 1.25 0.62 o 0 8 1 547.40 555.31 7.07 o 1 8 1 387.82 387.61 6.01 o 2 8 1 24.30 26.24 1.35 o 3 8 1 290.86 287.25 5.73 o 4 8 1 266.03 244.74 8.14 o -2 9 1 0.29 -0.47 0.65 o -1 9 1 37.24 37.99 1.66 o 0 9 1 6.74 6.51 0.83 o 1 9 1 5.20 4.09 0.76 o 2 9 1 6.15 4.78 0.82 o -7 0 2 290.03 311.11 8.52 o -6 0 2 133.02 128.62 6.41 o -5 0 2 2816.17 2705.15 80.16 o -4 0 2 1667.93 1603.49 29.64 o -3 0 2 1363.24 1362.92 25.33 o -1 0 2 1217.62 1394.76 33.74 o 0 0 2 43.49 44.85 3.49 o 2 0 2 843.20 914.78 20.95 o 3 0 2 603.62 577.60 9.76 o 4 0 2 3703.78 3567.46 56.43 o 5 0 2 42.79 44.07 3.03 o 6 0 2 785.78 779.17 18.75 o -7 1 2 79.87 77.51 2.94 o -6 1 2 23.83 24.12 1.68 o -5 1 2 229.34 223.13 5.28 o -4 1 2 891.60 849.16 12.58 o -3 1 2 804.69 825.70 15.00 o -2 1 2 2.65 7.08 1.18 o 0 1 2 6.53 3.79 0.19 o 1 1 2 0.84 3.28 0.19 o 2 1 2 1910.84 1996.35 21.07 o 3 1 2 1190.49 1221.63 13.15 o 4 1 2 409.38 435.73 6.29 o 5 1 2 350.36 327.36 6.35 o 6 1 2 1.80 4.87 1.33 o -7 2 2 42.02 45.94 3.34 o -6 2 2 31.59 32.94 1.96 o -5 2 2 542.50 526.11 9.36 o -4 2 2 587.62 592.34 9.20 o -3 2 2 259.92 265.80 4.55 o -2 2 2 1957.64 2047.41 29.64 o -1 2 2 3536.51 3506.00 41.66 o 0 2 2 1861.49 1962.97 20.68 o 1 2 2 455.92 500.77 5.57 o 2 2 2 1388.34 1528.51 18.51 o 3 2 2 1020.43 1048.27 14.11 o 4 2 2 316.43 302.65 4.21 o 5 2 2 0.54 2.34 0.97 o 6 2 2 150.27 151.01 5.13 o -6 3 2 662.38 668.85 30.67 o -5 3 2 2.84 3.07 0.73 o -4 3 2 708.60 686.77 9.66 o -3 3 2 3922.96 3813.65 54.08 o -2 3 2 538.40 580.15 8.81 o -1 3 2 4999.60 5054.55 70.44 o 0 3 2 5245.84 5319.64 116.60 o 1 3 2 1140.58 1221.19 14.96 o 2 3 2 6063.09 6077.40 110.19 o 3 3 2 1503.29 1469.74 21.31 o 4 3 2 377.89 378.62 5.54 o 5 3 2 1071.29 788.66 15.81 o 6 3 2 127.14 124.98 4.84 o -6 4 2 5.69 5.71 1.57 o -5 4 2 272.78 266.27 6.41 o -4 4 2 181.80 186.74 6.26 o -3 4 2 436.35 437.14 7.98 o -2 4 2 380.34 365.33 8.49 o -1 4 2 307.81 316.33 4.10 o 0 4 2 692.52 737.40 10.21 o 1 4 2 252.92 245.52 3.37 o 2 4 2 928.09 965.94 14.50 o 3 4 2 355.29 356.27 6.55 o 4 4 2 520.67 497.05 6.63 o 5 4 2 70.82 66.92 3.19 o 6 4 2 104.89 101.80 4.05 o -6 5 2 49.19 40.66 2.49 o -5 5 2 10.40 10.13 1.10 o -4 5 2 319.15 294.57 5.31 o -3 5 2 1.09 1.98 0.63 o -2 5 2 34.58 36.13 1.35 o -1 5 2 928.81 924.73 10.30 o 0 5 2 444.07 429.03 5.51 o 1 5 2 180.05 181.76 2.79 o 2 5 2 981.42 964.82 11.67 o 3 5 2 99.23 100.69 2.34 o 4 5 2 0.58 2.49 0.68 o 5 5 2 167.92 172.19 7.00 o 6 5 2 59.60 58.91 5.73 o -5 6 2 550.08 538.22 9.81 o -4 6 2 345.61 342.70 6.85 o -3 6 2 103.99 99.13 3.03 o -2 6 2 2494.28 2466.21 50.30 o -1 6 2 465.91 477.07 6.15 o 0 6 2 401.37 392.53 4.92 o 1 6 2 2689.89 2684.14 30.51 o 2 6 2 131.81 129.30 2.86 o 3 6 2 435.74 423.07 7.55 o 4 6 2 819.27 791.16 16.09 o 5 6 2 1.91 3.33 1.31 o -5 7 2 9.76 9.20 1.84 o -4 7 2 225.38 221.60 7.12 o -3 7 2 93.44 90.26 2.39 o -2 7 2 56.72 61.70 1.93 o -1 7 2 345.45 348.03 5.11 o 0 7 2 288.67 285.92 3.87 o 1 7 2 8.91 9.90 0.67 o 2 7 2 275.67 266.78 4.96 o 3 7 2 0.58 2.27 0.79 o 4 7 2 5.56 3.40 1.36 o -4 8 2 91.03 90.47 2.65 o -3 8 2 14.51 13.38 1.18 o -2 8 2 176.14 185.51 3.83 o -1 8 2 262.50 257.47 4.36 o 0 8 2 106.82 105.70 2.17 o 1 8 2 219.76 220.95 3.87 o 2 8 2 2.54 3.57 1.10 o 3 8 2 101.68 101.26 2.68 o -2 9 2 2.13 2.51 0.70 o -1 9 2 218.87 218.27 4.30 o 0 9 2 279.59 276.05 6.69 o 1 9 2 38.70 35.60 1.75 o 2 9 2 163.36 171.99 3.83 o -7 1 3 68.90 70.75 2.75 o -6 1 3 400.96 411.65 8.84 o -5 1 3 117.13 112.34 4.43 o -4 1 3 399.48 395.46 11.15 o -3 1 3 3517.72 3632.05 61.74 o -2 1 3 1039.62 1065.18 14.11 o 1 1 3 335.10 352.87 4.22 o 2 1 3 2502.30 2525.98 32.60 o 3 1 3 3476.19 3440.00 44.32 o 4 1 3 79.18 86.49 1.52 o 5 1 3 807.19 809.30 12.22 o 6 1 3 276.73 276.37 8.72 o -7 2 3 406.85 445.86 11.62 o -6 2 3 86.27 87.23 2.98 o -5 2 3 1122.66 1087.71 18.12 o -4 2 3 2258.05 2201.72 28.84 o -3 2 3 94.79 108.88 2.09 o -2 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5 3 296.51 277.81 6.30 o -3 5 3 883.00 858.71 13.22 o -2 5 3 442.52 436.37 7.20 o -1 5 3 792.84 785.15 10.08 o 0 5 3 2229.23 2238.96 27.22 o 1 5 3 247.35 248.70 3.75 o 2 5 3 1161.15 1162.01 13.63 o 3 5 3 1048.27 1031.60 14.09 o 4 5 3 3.78 9.39 1.20 o 5 5 3 291.48 305.19 8.61 o -5 6 3 5.37 6.10 0.94 o -4 6 3 1.10 1.63 0.74 o -3 6 3 57.52 57.30 1.72 o -2 6 3 51.41 54.18 1.74 o -1 6 3 0.40 1.18 0.47 o 0 6 3 65.38 67.66 1.51 o 1 6 3 0.80 1.93 0.43 o 2 6 3 9.65 7.30 0.64 o 3 6 3 75.34 111.94 3.96 o 4 6 3 4.62 4.38 1.07 o 5 6 3 3.37 3.41 1.21 o -5 7 3 91.24 83.22 3.98 o -4 7 3 182.77 181.61 3.41 o -3 7 3 705.38 705.75 12.87 o -2 7 3 9.22 8.47 0.93 o -1 7 3 287.98 286.27 4.85 o 0 7 3 1088.13 1077.03 12.89 o 1 7 3 48.55 47.13 1.41 o 2 7 3 447.41 419.56 7.56 o 3 7 3 426.26 423.97 9.88 o 4 7 3 0.41 -0.32 0.97 o -4 8 3 143.05 156.01 4.13 o -3 8 3 0.11 0.11 0.64 o -2 8 3 510.15 522.49 11.07 o -1 8 3 305.56 315.89 5.64 o 0 8 3 2.98 2.80 0.57 o 1 8 3 427.16 427.51 7.59 o 2 8 3 430.29 424.86 7.87 o 3 8 3 33.74 34.23 2.05 o -2 9 3 1.22 1.69 0.70 o -1 9 3 62.56 64.17 2.14 o 0 9 3 0.80 1.08 0.82 o 1 9 3 0.04 0.42 0.75 o 2 9 3 0.12 -0.39 1.04 o -7 0 4 254.89 257.55 7.27 o -6 0 4 1233.29 1277.13 42.35 o -5 0 4 259.51 255.83 7.39 o -4 0 4 3241.05 3057.60 68.60 o -3 0 4 1189.60 1151.84 21.60 o -2 0 4 260.44 255.30 7.91 o 0 0 4 3070.19 3035.77 47.72 o 2 0 4 6315.44 6320.23 140.03 o 3 0 4 10.51 11.55 0.70 o 4 0 4 1464.45 1429.60 23.13 o 5 0 4 1074.91 987.93 63.01 o -7 1 4 3.11 4.29 1.30 o -6 1 4 565.97 571.39 10.18 o -5 1 4 13.88 14.63 1.26 o -4 1 4 10.49 13.36 0.85 o -3 1 4 1740.56 1794.71 21.79 o -2 1 4 342.62 344.22 5.49 o -1 1 4 2.53 3.82 0.30 o 0 1 4 2351.07 2469.89 34.89 o 1 1 4 830.51 859.55 11.38 o 2 1 4 45.23 44.74 0.94 o 3 1 4 1153.65 1120.84 14.86 o 4 1 4 55.00 55.31 1.16 o 5 1 4 11.84 12.53 0.89 o 6 1 4 214.89 206.04 5.24 o -6 2 4 51.85 47.80 2.79 o -5 2 4 4.29 4.00 0.69 o -4 2 4 668.80 657.15 9.26 o -3 2 4 656.26 660.19 11.06 o -2 2 4 739.61 750.68 11.23 o -1 2 4 1139.36 1112.07 12.74 o 0 2 4 52.93 47.35 0.83 o 1 2 4 806.46 844.79 9.17 o 2 2 4 1458.76 1422.67 17.17 o 3 2 4 15.48 16.53 0.72 o 4 2 4 527.55 511.17 7.97 o 5 2 4 305.34 291.37 5.62 o 6 2 4 0.00 0.84 1.23 o -6 3 4 470.50 478.54 10.14 o -5 3 4 1295.61 1297.98 19.21 o -4 3 4 479.84 466.81 6.90 o -3 3 4 2366.85 2326.98 30.49 o -2 3 4 3477.65 3486.42 49.34 o -1 3 4 531.31 568.80 6.80 o 0 3 4 5225.10 5115.48 80.19 o 1 3 4 3085.06 3065.01 36.59 o 2 3 4 702.81 710.43 8.46 o 3 3 4 1820.17 1744.39 25.30 o 4 3 4 563.80 573.95 10.11 o 5 3 4 283.76 268.77 4.79 o 6 3 4 318.45 323.56 8.88 o -6 4 4 38.19 41.57 2.82 o -5 4 4 19.87 18.51 1.19 o -4 4 4 630.39 599.99 9.57 o -3 4 4 207.62 203.66 5.29 o -2 4 4 199.90 200.84 4.26 o -1 4 4 1867.43 1833.62 21.13 o 0 4 4 503.39 529.46 6.51 o 1 4 4 1131.81 1112.77 13.84 o 2 4 4 770.20 773.28 9.86 o 3 4 4 6.48 7.54 0.67 o 4 4 4 99.84 104.97 2.26 o 5 4 4 82.83 78.29 6.16 o 6 4 4 3.13 2.35 1.62 o -6 5 4 62.69 72.99 4.89 o -5 5 4 109.51 105.24 2.38 o -4 5 4 21.89 23.85 1.21 o -3 5 4 1247.82 1224.25 17.86 o -2 5 4 322.79 315.51 5.43 o -1 5 4 1.85 2.04 0.41 o 0 5 4 1242.05 1248.89 14.55 o 1 5 4 230.48 238.69 3.64 o 2 5 4 4.96 5.37 0.53 o 3 5 4 404.32 409.17 8.60 o 4 5 4 12.40 18.17 1.03 o 5 5 4 30.36 35.72 2.71 o -5 6 4 43.05 48.03 2.27 o -4 6 4 664.18 654.90 13.21 o -3 6 4 674.43 663.69 9.98 o -2 6 4 695.80 673.74 10.61 o -1 6 4 1846.48 1774.54 25.92 o 0 6 4 106.37 102.41 2.08 o 1 6 4 534.13 526.22 7.18 o 2 6 4 1394.66 1405.54 17.59 o 3 6 4 74.26 71.64 2.63 o 4 6 4 533.39 549.47 14.10 o 5 6 4 298.81 320.03 8.79 o -4 7 4 1.13 1.02 0.81 o -3 7 4 175.60 175.99 4.17 o -2 7 4 0.41 0.91 0.71 o -1 7 4 1.81 1.68 0.52 o 0 7 4 316.01 297.83 4.59 o 1 7 4 15.80 16.24 1.10 o 2 7 4 11.96 10.24 1.03 o 3 7 4 202.88 205.47 5.36 o 4 7 4 31.70 32.61 2.29 o -3 8 4 0.90 0.91 0.68 o -2 8 4 1.78 1.35 0.58 o -1 8 4 77.17 78.57 2.19 o 0 8 4 10.93 10.03 0.89 o 1 8 4 64.60 67.11 2.05 o 2 8 4 87.89 88.35 2.70 o 3 8 4 5.92 6.10 1.62 o -2 9 4 276.73 287.89 5.16 o -1 9 4 123.24 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