#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:59:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221014.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2221014_Fobs loop_ _publ_author_name 'El Ashry, El Sayed H.' 'Amer, Mohammed R.' 'Shah, M. Raza' 'Ng, Seik Weng' _publ_section_title ; Benzyl 2-(4-bromoanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate: second triclinic polymorph ; _journal_coeditor_code BT2877 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o598 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.670 _cell_angle_beta 71.434 _cell_angle_gamma 73.283 _cell_length_a 11.8210 _cell_length_b 12.8904 _cell_length_c 15.8833 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file bt2877Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.74 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0 615.68 376.33 64.11 o 2 0 0 1820.27 1953.33 39.88 o 3 0 0 327.26 344.07 21.83 o 4 0 0 270.10 261.46 13.63 o 5 0 0 242.30 182.27 24.70 o 6 0 0 4690.22 4373.36 93.12 o 7 0 0 2558.63 2612.88 64.14 o 8 0 0 902.99 894.60 33.31 o 9 0 0 865.31 869.76 51.70 o 10 0 0 85.11 99.80 22.96 o 11 0 0 1343.39 1495.85 56.32 o 12 0 0 59.93 71.47 48.17 o 13 0 0 34.23 -5.46 32.67 o 14 0 0 6.02 -37.25 51.63 o -14 1 0 1275.05 1360.73 99.60 o -13 1 0 6.24 53.98 45.23 o -12 1 0 248.98 279.60 53.98 o -11 1 0 5.84 17.44 26.06 o -10 1 0 149.17 133.23 25.02 o -9 1 0 1850.54 1906.10 58.34 o -8 1 0 743.56 729.64 34.78 o -7 1 0 1552.19 1524.20 45.34 o -6 1 0 365.07 447.69 55.10 o -5 1 0 10609.19 10946.30 169.50 o -4 1 0 3805.64 3940.10 65.63 o -3 1 0 13184.07 13498.21 202.74 o -2 1 0 6390.75 6686.46 101.60 o -1 1 0 228.64 226.13 12.29 o 0 1 0 122.98 1.83 1.18 o 1 1 0 10850.43 11451.25 140.46 o 2 1 0 105.74 110.11 5.99 o 3 1 0 5141.56 5350.64 83.78 o 4 1 0 3296.26 3591.09 74.59 o 5 1 0 935.74 919.33 32.94 o 6 1 0 21129.47 22073.25 411.25 o 7 1 0 81.26 91.62 18.37 o 8 1 0 299.04 338.39 20.94 o 9 1 0 731.68 689.42 36.23 o 10 1 0 205.85 191.73 29.41 o 11 1 0 428.12 436.87 36.90 o 12 1 0 1221.09 1190.27 73.59 o 13 1 0 741.93 883.05 52.44 o 14 1 0 0.07 -10.12 35.07 o -13 2 0 1021.31 948.46 77.64 o -12 2 0 7.61 -12.03 37.91 o -11 2 0 125.84 122.48 39.74 o -10 2 0 4.95 -1.83 32.02 o -9 2 0 234.29 186.85 26.53 o -8 2 0 8889.76 8725.73 143.01 o -7 2 0 1253.76 1219.77 39.23 o -6 2 0 2709.26 2731.41 52.57 o -5 2 0 1724.01 1702.95 43.89 o -4 2 0 4.54 16.58 9.69 o -3 2 0 3676.60 3838.86 76.47 o -2 2 0 14748.13 14978.99 383.91 o -1 2 0 2249.18 2260.30 64.57 o 0 2 0 233.55 227.70 13.33 o 1 2 0 2209.81 2365.15 47.46 o 2 2 0 3.68 5.00 4.12 o 3 2 0 13424.14 13579.74 156.24 o 4 2 0 6278.85 6215.94 122.79 o 5 2 0 609.97 717.80 28.36 o 6 2 0 705.58 734.83 30.30 o 7 2 0 2.94 12.64 15.11 o 8 2 0 273.93 254.20 24.16 o 9 2 0 602.37 595.24 33.63 o 10 2 0 2523.84 2649.70 75.42 o 11 2 0 295.03 278.94 32.23 o 12 2 0 509.19 512.87 40.96 o 13 2 0 1.44 -16.71 31.15 o 14 2 0 60.37 65.56 76.53 o -13 3 0 318.09 304.43 74.77 o -12 3 0 1183.67 1087.75 59.35 o -11 3 0 1131.78 1295.24 63.66 o -10 3 0 432.42 376.15 35.19 o -9 3 0 697.69 696.31 35.48 o -8 3 0 156.56 154.01 22.04 o -7 3 0 2173.48 2047.86 56.88 o -6 3 0 1297.69 1260.09 34.24 o -5 3 0 1.15 19.04 10.83 o -4 3 0 35.84 40.01 9.50 o -3 3 0 3080.62 3102.49 91.56 o -2 3 0 4581.65 4806.34 133.20 o -1 3 0 10967.52 11255.62 291.23 o 0 3 0 125.98 89.07 27.45 o 1 3 0 187.69 200.17 10.69 o 2 3 0 70.91 68.89 6.76 o 3 3 0 13641.79 14125.62 220.73 o 4 3 0 5292.66 5502.19 88.48 o 5 3 0 8685.80 8668.77 170.39 o 6 3 0 1382.23 1437.66 54.12 o 7 3 0 593.41 508.87 27.58 o 8 3 0 2070.97 2133.67 60.96 o 9 3 0 5198.98 5202.37 119.55 o 10 3 0 4812.83 4759.89 114.40 o 11 3 0 91.87 90.37 27.67 o 12 3 0 210.09 170.53 33.18 o 13 3 0 33.57 -16.09 30.53 o 14 3 0 0.66 -31.18 33.47 o -13 4 0 20.11 145.75 70.98 o -12 4 0 226.71 301.82 65.62 o -11 4 0 5.02 -24.46 29.16 o -10 4 0 914.48 993.75 51.21 o -9 4 0 1150.20 1151.02 41.38 o -8 4 0 7.24 -4.95 14.49 o -7 4 0 1649.81 1628.13 42.94 o -6 4 0 5.44 -2.62 12.08 o -5 4 0 3599.09 3653.23 67.18 o -4 4 0 4513.44 4243.83 185.92 o -3 4 0 68.12 33.50 22.09 o -2 4 0 3058.57 1650.26 58.04 o -1 4 0 41.49 73.34 9.92 o 0 4 0 64.50 59.76 11.24 o 1 4 0 393.90 362.39 25.58 o 2 4 0 6330.39 6033.26 117.89 o 3 4 0 2558.22 2676.42 48.25 o 4 4 0 3922.81 4157.33 70.30 o 5 4 0 1227.34 1291.15 28.37 o 6 4 0 4.96 1.81 13.63 o 7 4 0 69.35 53.59 29.28 o 8 4 0 331.58 351.04 28.09 o 9 4 0 117.90 121.06 25.03 o 10 4 0 2274.33 2237.95 97.77 o 11 4 0 517.52 553.10 41.03 o 12 4 0 27.89 9.23 29.77 o 13 4 0 74.78 84.97 34.38 o 14 4 0 104.41 122.62 39.28 o -12 5 0 322.97 501.16 78.17 o -11 5 0 411.39 378.55 69.02 o -10 5 0 1226.16 1233.44 58.05 o -9 5 0 306.39 342.70 23.68 o -8 5 0 958.67 987.19 32.45 o -7 5 0 0.65 2.71 14.15 o -6 5 0 1035.03 997.22 37.47 o -5 5 0 2327.27 2257.33 47.83 o -4 5 0 6678.25 6884.63 136.09 o -3 5 0 9047.27 9218.05 250.84 o -2 5 0 2428.42 2348.73 179.40 o -1 5 0 220.55 235.41 16.51 o 0 5 0 304.60 259.96 29.67 o 1 5 0 3640.13 3465.43 59.81 o 2 5 0 4848.42 4714.81 78.00 o 3 5 0 1594.01 1556.61 44.69 o 4 5 0 12.05 -2.22 8.77 o 5 5 0 611.91 800.86 23.01 o 6 5 0 536.63 583.56 19.17 o 7 5 0 1952.11 1807.18 55.17 o 8 5 0 1608.53 1538.22 52.87 o 9 5 0 5.24 -0.79 42.55 o 10 5 0 323.12 337.21 92.09 o 11 5 0 487.49 545.97 43.00 o 12 5 0 622.59 608.59 45.18 o 13 5 0 181.23 262.63 41.12 o 14 5 0 449.23 374.52 47.97 o -12 6 0 5.17 -53.59 58.43 o -11 6 0 47.31 -0.26 49.67 o -10 6 0 657.84 693.78 57.45 o -9 6 0 362.17 375.00 38.05 o -8 6 0 1799.48 1725.34 42.86 o -7 6 0 262.12 265.22 20.04 o -6 6 0 1577.76 1497.18 53.30 o -5 6 0 1854.82 1726.19 49.88 o -4 6 0 3087.37 2843.67 99.60 o -3 6 0 1941.70 1823.86 88.89 o -2 6 0 734.66 817.32 39.28 o -1 6 0 37.68 27.59 12.84 o 0 6 0 4333.34 4724.79 81.49 o 1 6 0 105.55 105.95 15.14 o 2 6 0 8143.79 8087.36 128.83 o 3 6 0 8620.77 7812.16 474.36 o 4 6 0 278.81 372.52 18.07 o 5 6 0 64.50 46.72 11.52 o 6 6 0 31.39 41.15 11.09 o 7 6 0 546.07 515.51 31.23 o 8 6 0 5144.71 5177.34 120.39 o 9 6 0 130.14 156.06 27.99 o 10 6 0 117.96 80.58 33.14 o 11 6 0 42.04 70.73 33.46 o 12 6 0 482.07 507.96 44.23 o 13 6 0 638.39 664.96 51.11 o 14 6 0 911.28 945.55 61.86 o -11 7 0 170.24 188.88 64.31 o -10 7 0 162.95 152.22 30.97 o -9 7 0 1235.71 1323.92 87.94 o -8 7 0 6.44 1.42 22.54 o -7 7 0 18.71 -15.80 33.03 o -6 7 0 4583.43 4580.62 92.88 o -5 7 0 3945.57 3873.03 74.63 o -4 7 0 92.26 90.85 17.35 o -3 7 0 1039.05 1032.42 44.72 o -2 7 0 2800.35 2857.23 58.11 o -1 7 0 917.47 899.93 28.97 o 0 7 0 4062.68 3979.48 72.71 o 1 7 0 628.86 669.60 30.68 o 2 7 0 231.10 224.82 15.74 o 3 7 0 583.38 591.69 23.00 o 4 7 0 85.60 106.19 14.42 o 5 7 0 4034.50 3936.79 73.27 o 6 7 0 259.39 279.59 19.93 o 7 7 0 119.31 105.09 49.34 o 8 7 0 14.19 0.09 21.63 o 9 7 0 827.73 933.82 67.58 o 10 7 0 270.26 254.01 33.64 o 11 7 0 444.58 493.22 43.03 o 12 7 0 3.03 57.63 36.14 o 13 7 0 58.41 1.34 51.17 o 14 7 0 51.74 37.83 42.03 o -10 8 0 563.30 638.20 46.35 o -9 8 0 277.17 284.56 33.37 o -8 8 0 56.03 33.62 29.97 o -7 8 0 136.38 196.77 38.95 o -6 8 0 300.62 248.87 30.84 o -5 8 0 1512.33 1384.96 43.69 o -4 8 0 133.92 150.77 36.09 o -3 8 0 2019.74 1949.87 48.82 o -2 8 0 1428.03 1497.25 57.75 o -1 8 0 309.63 357.19 55.75 o 0 8 0 9903.37 10017.28 163.39 o 1 8 0 3067.53 3204.15 77.35 o 2 8 0 1174.21 1154.80 47.51 o 3 8 0 2289.45 2192.08 41.58 o 4 8 0 196.07 182.96 15.00 o 5 8 0 1281.28 1211.19 36.59 o 6 8 0 7819.00 7727.79 131.26 o 7 8 0 2609.05 2459.88 73.52 o 8 8 0 85.29 77.93 26.42 o 9 8 0 219.35 167.20 30.67 o 10 8 0 40.85 32.02 29.30 o 11 8 0 13.72 -18.70 32.52 o 12 8 0 142.64 179.68 40.42 o 13 8 0 127.34 99.76 69.34 o -10 9 0 233.53 141.18 34.97 o -9 9 0 130.18 89.69 34.35 o -8 9 0 3432.03 3404.41 99.26 o -7 9 0 231.70 215.29 28.31 o -6 9 0 255.39 227.10 27.83 o -5 9 0 303.63 330.10 27.59 o -4 9 0 428.29 383.88 26.09 o -3 9 0 4.38 7.80 17.25 o -2 9 0 23.33 29.95 22.27 o -1 9 0 23.08 44.09 16.98 o 0 9 0 1589.75 1494.19 50.29 o 1 9 0 6129.70 5920.73 127.85 o 2 9 0 2238.44 2106.38 60.55 o 3 9 0 947.61 888.00 30.64 o 4 9 0 86.26 54.19 18.66 o 5 9 0 2247.56 2179.44 44.67 o 6 9 0 213.95 236.24 22.87 o 7 9 0 20.40 24.05 26.93 o 8 9 0 2237.56 2149.29 72.23 o 9 9 0 36.70 2.41 29.85 o 10 9 0 24.54 -6.55 29.71 o 11 9 0 335.38 377.75 43.86 o 12 9 0 540.47 567.84 72.94 o 13 9 0 661.50 741.99 64.57 o -9 10 0 476.18 515.61 40.44 o -8 10 0 416.41 455.08 49.40 o -7 10 0 1187.05 1252.66 51.79 o -6 10 0 4.24 -11.46 24.51 o -5 10 0 103.67 84.84 25.59 o -4 10 0 70.99 63.83 32.03 o -3 10 0 559.77 555.03 30.36 o -2 10 0 4595.05 4442.57 88.07 o -1 10 0 1329.11 1338.99 55.79 o 0 10 0 405.23 483.86 47.97 o 1 10 0 1288.73 1205.90 48.48 o 2 10 0 502.74 545.93 27.14 o 3 10 0 27.40 44.55 18.18 o 4 10 0 3468.17 3368.18 60.89 o 5 10 0 1570.12 1487.33 74.69 o 6 10 0 182.07 189.98 19.16 o 7 10 0 93.88 75.76 29.05 o 8 10 0 66.15 70.87 36.40 o 9 10 0 20.33 -28.27 27.03 o 10 10 0 43.23 59.46 33.63 o 11 10 0 195.89 141.08 39.67 o 12 10 0 58.70 33.78 38.86 o -8 11 0 368.12 369.27 70.45 o -7 11 0 1242.26 1247.26 52.55 o -6 11 0 268.40 240.70 46.66 o -5 11 0 105.63 107.09 27.58 o -4 11 0 77.89 41.99 28.41 o -3 11 0 2871.34 2915.95 72.80 o -2 11 0 448.03 525.99 31.18 o -1 11 0 347.34 355.39 34.82 o 0 11 0 2910.30 2837.12 110.13 o 1 11 0 131.89 153.81 27.13 o 2 11 0 96.81 86.73 23.40 o 3 11 0 672.13 660.32 37.95 o 4 11 0 895.77 934.01 36.70 o 5 11 0 138.48 92.97 21.47 o 6 11 0 33.47 19.64 22.32 o 7 11 0 279.97 289.36 28.51 o 8 11 0 883.94 845.80 127.31 o 9 11 0 14.38 -9.87 32.17 o 10 11 0 1465.31 1403.18 124.96 o 11 11 0 238.93 289.15 47.51 o 12 11 0 610.71 673.63 58.67 o -6 12 0 488.74 554.75 73.46 o -5 12 0 7.04 41.04 52.81 o -4 12 0 81.30 66.91 27.76 o -3 12 0 1173.08 1129.86 46.24 o -2 12 0 75.63 73.45 24.98 o -1 12 0 345.85 392.16 37.62 o 0 12 0 9.05 15.60 26.94 o 1 12 0 370.35 433.32 36.75 o 2 12 0 270.44 261.71 25.64 o 3 12 0 274.64 288.66 33.47 o 4 12 0 268.19 299.01 34.74 o 5 12 0 321.65 407.73 29.45 o 6 12 0 668.85 724.93 65.81 o 7 12 0 334.23 339.65 31.18 o 8 12 0 51.44 98.15 35.21 o 9 12 0 29.83 48.40 52.87 o 10 12 0 650.37 774.07 54.59 o 11 12 0 112.78 201.26 45.40 o -5 13 0 701.80 834.87 88.36 o -4 13 0 2093.15 1924.89 113.98 o -3 13 0 1723.39 1631.31 107.19 o -2 13 0 15.80 -20.65 45.36 o -1 13 0 433.71 400.90 60.65 o 0 13 0 498.84 475.10 41.26 o 1 13 0 243.92 300.10 36.40 o 2 13 0 1621.35 1675.36 65.64 o 3 13 0 1489.38 1467.52 61.84 o 4 13 0 131.61 149.07 26.64 o 5 13 0 59.27 67.91 25.58 o 6 13 0 111.44 105.79 31.28 o 7 13 0 622.96 656.72 39.39 o 8 13 0 301.46 366.44 48.04 o 9 13 0 68.36 47.73 30.92 o 10 13 0 278.33 384.28 53.27 o -3 14 0 162.22 71.89 63.66 o -2 14 0 1201.05 1385.43 102.74 o -1 14 0 437.48 462.46 68.36 o 0 14 0 269.30 320.77 62.48 o 1 14 0 56.61 32.29 54.38 o 2 14 0 770.53 956.56 80.39 o 3 14 0 1676.53 1642.29 105.36 o 4 14 0 404.69 406.27 42.63 o 5 14 0 5.33 -12.65 31.07 o 6 14 0 300.45 276.82 40.06 o 7 14 0 48.62 45.19 21.51 o 8 14 0 217.29 212.26 41.62 o 0 15 0 472.04 643.50 78.17 o 1 15 0 211.85 239.73 67.84 o 2 15 0 151.19 293.06 67.84 o 3 15 0 7.91 -13.59 49.80 o 4 15 0 526.85 701.28 78.69 o -3 -15 1 487.30 602.46 80.00 o -2 -15 1 9.75 124.44 57.51 o -1 -15 1 39.89 41.96 60.91 o -7 -14 1 73.46 58.56 55.68 o -6 -14 1 281.11 152.93 43.27 o -5 -14 1 765.44 804.41 72.81 o -4 -14 1 983.07 1045.97 87.58 o -3 -14 1 6.47 -33.85 51.76 o -2 -14 1 87.71 69.80 56.34 o -1 -14 1 3248.62 3761.81 160.65 o 0 -14 1 782.06 733.43 82.48 o 1 -14 1 99.45 175.16 59.47 o 2 -14 1 587.18 610.82 81.96 o 3 -14 1 42.25 -38.17 56.73 o -9 -13 1 288.30 323.76 38.95 o -8 -13 1 94.92 80.53 30.96 o -7 -13 1 405.50 521.31 45.16 o -6 -13 1 415.79 342.93 68.17 o -5 -13 1 1206.64 1285.72 59.41 o -4 -13 1 210.05 248.98 40.49 o -3 -13 1 6.48 28.62 30.90 o -2 -13 1 1.78 10.85 49.28 o -1 -13 1 244.22 232.54 55.68 o 0 -13 1 961.86 887.94 77.77 o 1 -13 1 550.13 580.89 69.28 o 2 -13 1 224.30 172.93 57.78 o 3 -13 1 207.76 182.74 63.92 o 4 -13 1 1560.89 1525.69 105.88 o 5 -13 1 400.80 431.75 73.33 o -10 -12 1 1022.61 1019.72 61.87 o -9 -12 1 780.95 806.67 55.76 o -8 -12 1 1579.63 1644.85 61.23 o -7 -12 1 11.52 -13.58 25.76 o -6 -12 1 277.01 298.27 29.59 o -5 -12 1 3.52 11.40 15.60 o -4 -12 1 131.03 113.57 25.08 o -3 -12 1 1384.15 1465.89 47.71 o -2 -12 1 466.31 454.11 30.29 o -1 -12 1 1865.01 2005.51 68.54 o 0 -12 1 551.54 550.86 40.38 o 1 -12 1 53.01 49.02 44.83 o 2 -12 1 812.52 910.42 78.69 o 3 -12 1 827.37 850.81 76.47 o 4 -12 1 552.56 515.01 67.58 o 5 -12 1 309.09 373.45 63.27 o 6 -12 1 3.69 60.00 63.00 o -11 -11 1 209.17 166.50 42.38 o -10 -11 1 168.97 107.40 39.72 o -9 -11 1 118.98 107.36 44.77 o -8 -11 1 430.55 431.25 41.61 o -7 -11 1 1671.40 1746.90 53.36 o -6 -11 1 617.63 591.91 56.88 o -5 -11 1 793.85 763.00 39.53 o -4 -11 1 1.09 11.11 18.29 o -3 -11 1 2179.97 2159.24 55.80 o -2 -11 1 6514.30 6585.04 146.24 o -1 -11 1 745.79 710.17 68.56 o 0 -11 1 353.47 390.28 34.35 o 1 -11 1 40.56 7.29 25.06 o 2 -11 1 60.32 39.78 25.58 o 3 -11 1 302.34 299.51 53.53 o 4 -11 1 1506.71 1559.36 53.11 o 5 -11 1 3518.22 3615.41 150.19 o 6 -11 1 58.59 77.12 52.68 o 7 -11 1 9.38 -69.41 57.38 o -12 -10 1 96.23 122.37 44.83 o -11 -10 1 46.67 85.09 41.44 o -10 -10 1 22.98 -5.69 69.87 o -9 -10 1 113.47 132.47 33.53 o -8 -10 1 20.22 -0.79 28.20 o -7 -10 1 312.12 332.73 35.21 o -6 -10 1 530.59 448.20 60.85 o -5 -10 1 2913.86 2833.67 74.64 o -4 -10 1 1126.44 1112.74 51.18 o -3 -10 1 150.13 138.43 20.90 o -2 -10 1 52.16 39.06 23.04 o -1 -10 1 157.84 169.49 46.08 o 0 -10 1 631.19 548.24 39.41 o 1 -10 1 557.40 569.45 73.53 o 2 -10 1 710.37 689.28 31.26 o 3 -10 1 5.14 15.18 20.64 o 4 -10 1 754.74 769.16 35.43 o 5 -10 1 286.92 336.09 40.51 o 6 -10 1 1110.37 1126.61 52.96 o 7 -10 1 31.67 63.99 29.90 o 8 -10 1 13.60 -58.43 50.06 o 9 -10 1 92.97 188.36 68.76 o -12 -9 1 1.19 -10.04 37.22 o -11 -9 1 60.72 113.16 36.65 o -10 -9 1 895.77 877.48 74.77 o 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