#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:57:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181206 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228523.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_2228523_Fobs loop_ _publ_author_name '\,Celik, \'Ismail' 'Akkurt, Mehmet' '\"Okten, Salih' '\,Cakmak, Osman' 'Garc\'ia-Granda, Santiago' _publ_section_title ; 3,6,8-Tribromoquinoline ; _journal_coeditor_code PV2350 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3133 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.827 _cell_angle_gamma 90.000 _cell_length_a 3.9810 _cell_length_b 12.4176 _cell_length_c 19.7419 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8175 _cod_data_source_file pv2350Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A-3 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 5758.81 6430.39 118.76 o 4 0 0 143.96 149.39 26.09 o 1 1 0 49.47 88.85 22.70 o 2 1 0 442.93 487.82 41.41 o 3 1 0 407.64 373.51 12.35 o 4 1 0 72.18 85.28 17.69 o 1 2 0 25610.66 29492.59 1213.80 o 2 2 0 62.11 129.18 38.74 o 3 2 0 104.93 96.84 8.33 o 4 2 0 375.42 482.76 24.30 o 1 3 0 10661.80 15467.77 151.97 o 2 3 0 7453.65 5387.76 118.43 o 3 3 0 1584.56 1584.65 110.60 o 4 3 0 11.22 -5.67 24.90 o 0 4 0 6906.82 6874.37 71.51 o 1 4 0 13133.73 14144.07 139.23 o 3 4 0 135.89 135.48 11.12 o 4 4 0 130.65 195.78 29.91 o 1 5 0 16.76 40.82 25.97 o 2 5 0 2735.19 2865.05 98.01 o 3 5 0 377.51 345.70 17.77 o 4 5 0 131.78 184.84 27.75 o 0 6 0 4052.00 4121.15 71.22 o 1 6 0 6046.14 5688.90 102.92 o 2 6 0 2928.92 3175.56 102.21 o 3 6 0 2937.03 2997.44 105.83 o 4 6 0 14.75 34.78 21.75 o 1 7 0 200.35 188.81 27.43 o 2 7 0 1871.88 2175.54 41.58 o 3 7 0 3.47 4.60 13.50 o 4 7 0 15.23 16.79 17.43 o 1 8 0 10.81 29.40 11.09 o 2 8 0 556.87 682.83 41.18 o 3 8 0 585.69 658.91 25.21 o 4 8 0 96.87 70.05 18.64 o 1 9 0 2563.99 2870.66 45.14 o 2 9 0 1638.14 1818.44 50.04 o 3 9 0 217.98 265.76 21.15 o 0 10 0 2667.52 2759.88 69.74 o 1 10 0 57.22 46.70 12.58 o 2 10 0 374.09 386.16 19.27 o 3 10 0 477.21 547.89 62.95 o 1 11 0 208.25 241.44 16.21 o 2 11 0 99.53 108.56 12.55 o 1 12 0 16.55 12.20 13.85 o 2 12 0 96.30 96.89 23.19 o 1 13 0 353.76 359.75 30.97 o 2 13 0 23.28 11.96 12.33 o 0 14 0 723.47 775.50 33.97 o 1 14 0 13.07 8.48 10.46 o -3 0 1 190.95 183.64 16.12 o 1 0 1 6943.98 7481.45 81.24 o 3 0 1 712.24 615.25 30.25 o -4 1 1 651.55 845.67 31.72 o -3 1 1 899.37 857.08 59.20 o -2 1 1 2665.00 2829.64 79.17 o -1 1 1 23267.22 29754.57 147.48 o 1 1 1 2184.34 2614.68 52.23 o 2 1 1 3616.64 3903.68 67.01 o 3 1 1 5202.76 4484.26 59.67 o 4 1 1 237.19 341.73 31.61 o -4 2 1 292.22 338.67 22.50 o -3 2 1 578.49 571.84 40.42 o -2 2 1 12399.06 12756.85 158.81 o -1 2 1 664.43 706.90 102.43 o 0 2 1 1318.26 1430.03 98.79 o 1 2 1 16574.88 20557.43 762.99 o 2 2 1 6390.75 6438.41 124.13 o 3 2 1 38.59 30.10 7.03 o 4 2 1 436.68 571.44 25.46 o -4 3 1 39.50 65.50 28.81 o -3 3 1 2226.27 2360.40 62.19 o -2 3 1 165.68 214.99 36.18 o -1 3 1 5146.74 8109.63 103.40 o 0 3 1 56.16 63.82 13.85 o 1 3 1 15137.13 19887.05 3020.75 o 2 3 1 1284.10 818.85 62.42 o 3 3 1 614.74 588.41 21.76 o 4 3 1 0.01 -1.07 20.65 o -4 4 1 168.06 220.13 29.54 o -3 4 1 2876.13 3088.39 78.08 o -2 4 1 839.25 673.53 317.49 o -1 4 1 2838.92 2855.07 248.11 o 0 4 1 4034.17 4364.32 61.43 o 1 4 1 8470.55 8969.42 120.65 o 2 4 1 1271.08 355.91 55.27 o 3 4 1 363.55 316.09 13.45 o 4 4 1 8.46 25.00 23.68 o -4 5 1 785.55 1256.70 50.54 o -3 5 1 40.35 40.46 13.15 o -2 5 1 42.64 48.88 13.19 o -1 5 1 4763.07 4694.91 419.95 o 0 5 1 3949.66 4305.83 46.75 o 1 5 1 1525.45 1550.76 64.65 o 2 5 1 8919.59 9804.50 92.68 o 3 5 1 182.52 188.73 16.19 o 4 5 1 915.49 1411.80 52.07 o -4 6 1 77.04 117.06 25.13 o -3 6 1 107.78 124.06 16.69 o -2 6 1 211.14 229.30 18.65 o -1 6 1 1478.86 1158.77 691.75 o 0 6 1 22.26 30.97 11.51 o 2 6 1 1.64 -5.53 11.22 o 3 6 1 560.45 611.90 37.91 o 4 6 1 1.02 2.25 20.39 o -4 7 1 111.17 140.50 21.81 o -3 7 1 19.70 39.60 13.68 o -2 7 1 6265.12 6343.20 106.80 o -1 7 1 256.19 252.45 30.43 o 0 7 1 25248.20 26053.61 197.36 o 1 7 1 227.22 187.76 27.26 o 2 7 1 30.39 36.78 13.19 o 3 7 1 1141.85 1125.89 33.21 o 4 7 1 25.39 44.20 19.16 o -4 8 1 41.36 38.07 19.25 o -3 8 1 426.35 492.86 22.32 o -2 8 1 4242.81 4251.94 100.70 o -1 8 1 285.04 260.65 23.29 o 1 8 1 7925.93 8373.13 117.17 o 2 8 1 5.73 7.83 13.90 o 3 8 1 153.25 197.39 17.78 o 4 8 1 3.10 27.96 15.60 o -3 9 1 0.70 13.46 15.51 o -2 9 1 65.23 100.96 13.87 o -1 9 1 3036.04 3007.67 60.96 o 0 9 1 26.71 40.30 21.63 o 1 9 1 1762.12 1745.47 30.11 o 2 9 1 75.90 95.09 14.66 o 3 9 1 468.06 517.84 24.72 o -3 10 1 170.65 192.42 25.37 o -2 10 1 304.32 318.40 17.94 o -1 10 1 226.03 243.23 39.13 o 0 10 1 1625.48 1753.47 40.04 o 1 10 1 2051.71 2192.17 58.54 o 2 10 1 2340.36 2362.87 47.97 o 3 10 1 247.94 277.87 32.15 o -3 11 1 19.89 12.58 15.97 o -2 11 1 193.04 198.91 14.31 o -1 11 1 4137.01 3916.50 143.13 o 0 11 1 1403.01 1321.91 34.87 o 1 11 1 627.14 673.86 23.35 o 2 11 1 7.89 16.91 13.77 o -2 12 1 0.54 -4.51 11.33 o -1 12 1 17.63 44.21 15.35 o 0 12 1 3.79 -1.24 20.39 o 1 12 1 30.11 48.97 11.90 o 2 12 1 33.50 38.95 16.00 o -1 13 1 1885.07 1965.49 57.28 o 1 13 1 318.36 332.56 41.84 o 2 13 1 113.71 95.27 12.72 o -1 14 1 13.19 12.41 10.02 o 0 14 1 380.97 409.15 19.09 o 1 14 1 528.38 563.23 29.45 o 0 15 1 0.06 12.39 8.22 o -4 0 2 471.19 520.65 37.71 o -2 0 2 20628.72 20958.11 159.71 o 2 0 2 3623.19 3871.21 92.26 o 4 0 2 86.56 79.86 24.54 o -4 1 2 134.50 158.15 19.60 o -3 1 2 28.28 27.13 8.37 o -2 1 2 47.03 60.13 11.03 o -1 1 2 8593.45 8284.13 56.24 o 0 1 2 9.66 -1.43 26.06 o 1 1 2 66014.71 82099.23 5488.05 o 2 1 2 2340.25 2865.33 59.15 o 3 1 2 74.68 83.40 8.46 o 4 1 2 19.20 5.91 14.26 o -4 2 2 0.15 -9.17 16.14 o -3 2 2 3.93 15.97 7.89 o -2 2 2 1275.75 1201.91 35.94 o -1 2 2 11207.44 10713.58 252.56 o 0 2 2 5.94 5.81 11.26 o 1 2 2 8.87 38.86 12.53 o 2 2 2 11168.46 11505.89 314.90 o 3 2 2 5.20 -3.59 12.39 o 4 2 2 262.72 342.28 33.89 o -4 3 2 50.12 72.85 28.73 o -3 3 2 2417.90 2376.58 121.77 o -2 3 2 23.45 25.50 15.96 o -1 3 2 1115.25 1193.04 59.96 o 0 3 2 47552.19 47388.88 183.26 o 1 3 2 11190.37 14363.30 1735.08 o 2 3 2 10671.42 6383.63 150.34 o 3 3 2 70.89 64.05 8.55 o 4 3 2 46.47 46.47 22.78 o -4 4 2 107.77 159.03 30.39 o -3 4 2 989.44 1076.96 35.30 o -2 4 2 1201.31 947.96 415.73 o -1 4 2 12257.76 12482.31 682.33 o 0 4 2 10365.98 11099.79 101.26 o 1 4 2 1506.25 1575.68 57.91 o 2 4 2 47.68 38.47 47.96 o 3 4 2 25.89 30.02 8.98 o 4 4 2 52.61 67.22 24.61 o -4 5 2 246.84 337.69 31.73 o -3 5 2 71.31 81.35 33.07 o -2 5 2 1823.87 1715.74 52.02 o -1 5 2 237.36 197.11 19.32 o 0 5 2 228.12 223.42 21.47 o 1 5 2 324.89 264.96 40.40 o 2 5 2 498.78 568.74 26.97 o 3 5 2 83.56 85.50 10.30 o 4 5 2 620.62 882.55 43.58 o -4 6 2 101.47 152.74 23.46 o -3 6 2 563.76 560.10 24.31 o -2 6 2 108.42 100.02 11.60 o -1 6 2 24114.75 21799.13 202.96 o 0 6 2 3888.24 4211.24 51.56 o 2 6 2 988.52 1143.60 27.93 o 3 6 2 1711.38 1763.39 72.94 o 4 6 2 38.71 74.37 23.42 o -4 7 2 11.63 18.95 16.49 o -3 7 2 64.79 91.82 14.42 o -2 7 2 869.84 868.73 75.74 o -1 7 2 6078.46 5783.98 115.12 o 0 7 2 4280.57 4680.27 90.72 o 1 7 2 1985.13 1479.55 726.25 o 2 7 2 433.41 459.00 27.29 o 3 7 2 94.21 92.01 15.79 o 4 7 2 151.91 227.88 21.96 o -4 8 2 114.69 120.25 21.50 o -3 8 2 36.52 41.37 13.02 o -2 8 2 52.32 53.42 30.95 o -1 8 2 742.91 730.97 19.06 o 0 8 2 120.83 153.44 25.51 o 1 8 2 1035.10 1070.45 50.23 o 2 8 2 520.39 551.79 32.32 o 3 8 2 505.19 540.92 24.13 o -3 9 2 661.55 622.28 45.18 o -2 9 2 1717.97 1772.84 39.26 o -1 9 2 427.38 430.46 16.82 o 0 9 2 1201.46 1399.47 56.12 o 1 9 2 4108.04 3781.24 109.70 o 2 9 2 52.37 38.83 14.53 o 3 9 2 5.00 -4.47 10.64 o -3 10 2 438.74 424.18 32.55 o -2 10 2 234.81 244.70 16.53 o -1 10 2 79.57 94.47 15.46 o 0 10 2 578.32 627.32 43.37 o 1 10 2 429.69 409.71 20.57 o 2 10 2 427.61 491.40 26.25 o 3 10 2 218.41 299.87 26.77 o -3 11 2 302.73 331.67 22.90 o -2 11 2 257.36 266.71 15.01 o -1 11 2 322.03 357.91 33.32 o 0 11 2 105.74 109.24 16.80 o 1 11 2 487.75 502.92 22.00 o 2 11 2 76.29 88.02 16.35 o -2 12 2 591.47 598.87 35.31 o -1 12 2 79.65 87.10 22.04 o 0 12 2 4.19 8.75 13.50 o 1 12 2 69.01 81.10 13.73 o 2 12 2 2089.67 2012.40 51.76 o -1 13 2 102.80 122.78 23.15 o 0 13 2 459.71 404.72 20.94 o 1 13 2 138.39 146.14 15.19 o 2 13 2 19.90 23.74 12.63 o -1 14 2 3.79 -1.58 10.06 o 0 14 2 155.65 182.06 21.86 o 1 14 2 10.40 -4.92 16.86 o 0 15 2 165.23 141.04 10.20 o -3 0 3 3762.47 3594.67 474.49 o -1 0 3 16565.09 15398.84 98.25 o 1 0 3 169.65 123.45 25.37 o 3 0 3 641.04 507.11 39.25 o -4 1 3 229.60 303.20 22.88 o -3 1 3 1946.26 1868.51 41.74 o -2 1 3 2.10 2.60 8.09 o -1 1 3 11032.58 10306.82 53.77 o 0 1 3 467.83 327.15 13.67 o 1 1 3 15478.28 17244.50 86.28 o 2 1 3 2264.73 2431.38 56.34 o 3 1 3 1808.89 1499.35 182.35 o 4 1 3 11.67 20.16 11.77 o -4 2 3 961.13 1291.62 38.00 o -3 2 3 1172.98 1142.06 77.46 o -2 2 3 4328.31 4171.14 93.37 o -1 2 3 816.26 791.80 45.02 o 0 2 3 6493.90 7598.00 135.74 o 1 2 3 1062.30 1291.02 197.04 o 2 2 3 2292.05 2356.42 248.24 o 3 2 3 913.47 735.78 102.84 o 4 2 3 1106.11 1363.27 36.20 o -4 3 3 99.67 132.57 17.65 o -3 3 3 441.39 426.04 18.57 o -2 3 3 794.85 718.22 31.57 o -1 3 3 1.08 1.91 11.58 o 0 3 3 1856.24 2073.33 46.62 o 1 3 3 314.81 363.60 24.97 o 2 3 3 1095.14 1010.31 353.19 o 3 3 3 510.72 422.06 15.40 o 4 3 3 18.54 15.45 13.63 o -4 4 3 6.41 25.81 24.36 o -3 4 3 2158.59 2202.71 162.81 o -2 4 3 6598.16 4473.05 2470.22 o -1 4 3 511.12 527.54 47.36 o 0 4 3 34313.38 35973.17 200.37 o 1 4 3 4141.93 4816.46 444.44 o 2 4 3 3804.30 3454.94 97.15 o 3 4 3 4258.05 3738.41 50.86 o 4 4 3 63.15 75.04 24.80 o -4 5 3 11.06 57.03 22.71 o -3 5 3 78.36 71.84 32.73 o -2 5 3 4960.28 4570.56 81.98 o -1 5 3 4289.36 3806.39 82.57 o 0 5 3 826.05 719.77 35.53 o 1 5 3 19.38 21.54 33.02 o 2 5 3 6938.47 7637.26 206.45 o 3 5 3 114.27 69.97 13.08 o 4 5 3 22.38 49.54 23.45 o -4 6 3 0.53 15.08 19.50 o -3 6 3 725.44 761.16 37.26 o -2 6 3 1448.70 1464.40 36.69 o -1 6 3 3450.84 3134.36 81.92 o 0 6 3 507.20 664.20 37.68 o 2 6 3 18.74 29.22 12.95 o 3 6 3 928.32 955.06 125.91 o 4 6 3 224.43 369.92 29.78 o -4 7 3 36.49 76.20 18.58 o -3 7 3 38.12 58.19 19.01 o -2 7 3 6434.44 6269.32 77.54 o -1 7 3 1498.72 1444.31 60.08 o 0 7 3 25.25 47.10 23.40 o 1 7 3 178.32 113.52 54.66 o 2 7 3 3935.52 4561.20 89.22 o 3 7 3 69.03 67.94 18.49 o 4 7 3 8.62 13.91 16.99 o -4 8 3 35.97 20.27 18.79 o -3 8 3 419.79 482.35 27.83 o -2 8 3 9.52 17.02 11.91 o -1 8 3 5138.68 4808.18 92.96 o 0 8 3 2.50 -1.54 20.70 o 1 8 3 4972.98 4465.45 73.11 o 2 8 3 759.44 888.57 32.86 o 3 8 3 391.94 431.95 21.49 o -3 9 3 0.18 6.40 27.13 o -2 9 3 81.00 49.65 16.08 o -1 9 3 2.89 4.12 13.57 o 0 9 3 836.70 892.72 47.89 o 1 9 3 365.00 361.67 18.96 o 2 9 3 18.33 -0.52 17.08 o 3 9 3 28.00 32.74 12.18 o -3 10 3 2.84 -16.41 20.43 o -2 10 3 168.61 129.44 17.20 o -1 10 3 969.01 922.71 50.46 o 0 10 3 11960.68 12040.59 158.35 o 1 10 3 1119.35 1053.74 53.53 o 2 10 3 627.18 724.87 121.37 o 3 10 3 57.34 41.33 19.97 o -3 11 3 184.32 203.09 20.49 o -2 11 3 348.84 310.55 24.88 o -1 11 3 948.33 932.93 47.48 o 0 11 3 7.87 9.69 16.04 o 1 11 3 794.19 872.08 39.01 o 2 11 3 50.79 64.68 22.41 o 3 11 3 162.15 185.95 19.55 o -2 12 3 20.54 15.51 17.62 o -1 12 3 18.36 25.05 21.90 o 0 12 3 2.70 14.39 11.73 o 1 12 3 559.01 612.35 35.69 o 2 12 3 127.48 110.70 21.35 o -2 13 3 101.94 106.84 15.40 o -1 13 3 501.04 492.07 16.73 o 0 13 3 249.91 231.21 14.12 o 1 13 3 523.60 544.45 37.45 o 2 13 3 95.73 82.51 13.35 o -1 14 3 230.26 201.29 20.37 o 0 14 3 1357.71 1291.62 55.27 o 1 14 3 42.43 31.99 9.91 o 0 15 3 48.51 49.44 11.46 o -4 0 4 381.51 486.57 39.58 o -2 0 4 8746.47 8552.08 103.55 o 0 0 4 18927.28 14802.24 146.10 o 2 0 4 12259.50 13265.86 179.01 o 4 0 4 154.92 185.29 17.84 o -4 1 4 1.72 -1.58 17.61 o -3 1 4 13.08 27.71 11.27 o -2 1 4 960.65 901.48 38.71 o -1 1 4 23316.21 21905.47 515.50 o 1 1 4 9437.98 10108.70 203.14 o 2 1 4 1072.44 1018.18 65.64 o 3 1 4 24.74 27.52 7.41 o 4 1 4 24.63 31.51 11.41 o -4 2 4 180.90 233.54 37.84 o -3 2 4 286.87 294.71 16.44 o -2 2 4 2321.86 2392.48 130.62 o -1 2 4 4110.53 4065.57 153.72 o 0 2 4 2488.53 3008.66 96.89 o 1 2 4 1312.49 1762.82 211.23 o 2 2 4 18.64 11.77 26.06 o 3 2 4 582.03 475.45 111.08 o 4 2 4 43.89 49.11 14.81 o -4 3 4 3.65 12.94 16.19 o -3 3 4 95.75 87.99 13.25 o -2 3 4 8003.71 6424.88 937.95 o -1 3 4 11019.98 10530.03 401.02 o 0 3 4 41803.62 45966.37 232.78 o 1 3 4 1805.28 2257.96 34.68 o 2 3 4 100.29 73.63 27.75 o 3 3 4 3250.93 2692.76 490.42 o 4 3 4 6.88 7.38 13.09 o -4 4 4 38.84 66.21 24.59 o -3 4 4 457.40 508.80 42.65 o -2 4 4 2050.04 1955.72 69.34 o -1 4 4 227.70 207.37 13.81 o 0 4 4 69.75 121.70 23.75 o 1 4 4 11467.60 13845.39 900.32 o 2 4 4 507.31 481.99 41.28 o 3 4 4 96.80 84.89 11.68 o 4 4 4 0.17 -7.32 12.77 o -4 5 4 428.30 610.60 37.78 o -3 5 4 80.10 63.22 19.54 o -2 5 4 67.12 80.36 13.01 o -1 5 4 987.48 911.67 45.61 o 0 5 4 4093.21 4805.50 92.16 o 1 5 4 10625.64 13220.83 749.74 o 2 5 4 1694.44 1835.97 40.33 o 3 5 4 824.38 799.06 90.13 o 4 5 4 261.17 345.01 30.41 o -4 6 4 7.18 26.33 21.35 o -3 6 4 2105.98 2391.69 61.67 o -2 6 4 39.11 66.90 13.71 o -1 6 4 236.07 197.12 27.38 o 0 6 4 3.56 5.11 20.69 o 1 6 4 14434.32 17233.75 188.36 o 2 6 4 41.46 28.62 12.65 o 3 6 4 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