#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213637.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_2213637_Fobs loop_ _publ_author_name 'Sultana, Sarwat' 'Khawar Rauf, M.' 'Ebihara, Masahiro' 'Badshah, Amin' _publ_section_title ; 1-(3-Bromophenyl)-3-pivaloylthiourea ; _journal_coeditor_code ZL2018 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2602 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.1877 _cell_length_b 10.2501 _cell_length_c 21.2676 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file zl2018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _khawar23' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.72 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 4665.32 4963.62 171.65 o 4 0 0 1702.83 1629.86 74.06 o 6 0 0 584.08 695.94 55.80 o 8 0 0 317.10 339.47 58.89 o 1 1 0 6.37 17.90 3.54 o 2 1 0 90.32 594.47 21.26 o 3 1 0 8247.64 7692.39 226.91 o 4 1 0 4820.61 4923.31 171.73 o 5 1 0 1743.66 1864.53 78.27 o 6 1 0 206.71 153.20 35.74 o 7 1 0 79.70 97.42 23.41 o 8 1 0 336.15 430.51 43.03 o 0 2 0 1055.04 1052.61 23.27 o 2 2 0 3835.85 3948.65 79.96 o 3 2 0 263.72 449.68 22.60 o 4 2 0 21.15 143.04 50.27 o 5 2 0 142.48 271.81 27.57 o 6 2 0 70.20 244.94 35.77 o 7 2 0 1599.65 1515.46 72.44 o 1 3 0 5232.39 5413.28 102.28 o 2 3 0 1376.52 1561.56 33.20 o 3 3 0 7305.02 7818.24 161.66 o 4 3 0 3638.87 3650.57 104.62 o 5 3 0 542.63 606.81 31.45 o 6 3 0 1038.70 1049.16 77.38 o 7 3 0 13.90 69.60 25.13 o 0 4 0 11966.91 12655.81 265.00 o 1 4 0 3368.54 3550.60 54.71 o 2 4 0 463.21 672.54 31.37 o 3 4 0 3262.26 3763.59 105.99 o 4 4 0 212.23 377.12 30.02 o 5 4 0 472.87 592.27 30.74 o 6 4 0 645.12 647.46 42.63 o 7 4 0 392.94 430.82 42.42 o 1 5 0 1311.84 1382.47 32.47 o 2 5 0 7.18 331.96 74.30 o 3 5 0 2319.29 2442.49 74.27 o 4 5 0 3778.48 3865.34 116.63 o 5 5 0 2999.92 3055.77 105.50 o 6 5 0 135.28 142.36 40.78 o 7 5 0 227.25 173.97 49.39 o 0 6 0 23.44 40.84 17.74 o 1 6 0 5631.31 5764.94 107.79 o 2 6 0 2710.36 2805.28 53.75 o 3 6 0 218.83 499.90 22.39 o 4 6 0 1074.07 1338.00 44.75 o 5 6 0 1399.37 1327.90 46.16 o 6 6 0 588.68 678.56 66.56 o 7 6 0 124.82 87.84 22.48 o 1 7 0 389.18 450.34 13.70 o 2 7 0 2741.90 2711.07 51.80 o 3 7 0 73.79 106.61 10.11 o 4 7 0 1561.42 1625.34 53.69 o 5 7 0 40.16 87.92 12.42 o 6 7 0 1926.12 1839.42 80.30 o 0 8 0 1799.73 2039.29 64.30 o 1 8 0 1127.52 1115.10 30.13 o 2 8 0 2448.52 2432.98 57.90 o 3 8 0 645.95 837.22 46.74 o 4 8 0 119.05 255.57 39.92 o 5 8 0 734.42 813.33 38.89 o 6 8 0 130.15 111.30 23.12 o 1 9 0 1433.05 1478.65 37.85 o 2 9 0 0.60 100.75 12.76 o 3 9 0 701.69 707.79 22.81 o 4 9 0 0.08 46.81 25.81 o 5 9 0 1844.32 1765.93 49.51 o 0 10 0 1441.77 1527.18 55.35 o 1 10 0 2123.39 2150.71 73.47 o 2 10 0 700.97 751.72 51.60 o 3 10 0 521.28 560.58 36.92 o 4 10 0 12.86 75.28 46.31 o 5 10 0 205.62 186.27 21.24 o 1 11 0 146.30 204.33 28.48 o 2 11 0 1760.43 1710.57 52.85 o 3 11 0 132.27 160.23 21.14 o 4 11 0 411.38 474.79 28.38 o 0 12 0 64.32 60.95 23.30 o 1 12 0 1511.24 1616.56 55.36 o 2 12 0 158.74 151.52 17.84 o 3 12 0 20.96 72.45 17.94 o 1 13 0 149.64 143.45 18.55 o 1 0 1 1681.87 1786.20 43.11 o 2 0 1 14282.83 14040.89 424.90 o 3 0 1 1946.02 2090.39 92.23 o 4 0 1 39.17 228.90 113.21 o 5 0 1 190.83 366.07 147.71 o 6 0 1 2669.83 2466.95 225.58 o 7 0 1 536.74 548.13 43.84 o 8 0 1 62.66 108.30 34.78 o -8 1 1 71.32 72.89 38.79 o -7 1 1 457.57 354.92 36.31 o -6 1 1 545.31 490.22 36.28 o -5 1 1 1458.10 1568.52 125.54 o -4 1 1 1838.46 1834.60 215.86 o -3 1 1 1400.54 1521.98 181.11 o -2 1 1 9139.11 9237.73 191.97 o 2 1 1 9779.54 9226.35 323.68 o 3 1 1 1566.89 1399.62 172.33 o 4 1 1 1627.50 1893.16 355.15 o 5 1 1 1626.01 1677.33 61.38 o 6 1 1 483.65 519.68 36.74 o 7 1 1 475.38 508.52 58.20 o 8 1 1 103.51 170.24 32.43 o -7 2 1 127.11 232.48 76.29 o -6 2 1 458.33 608.05 95.95 o -5 2 1 1325.20 1500.04 64.53 o -4 2 1 600.21 859.99 171.55 o -3 2 1 2184.92 2195.47 56.27 o -2 2 1 4881.26 4794.06 83.08 o -1 2 1 19188.34 20332.81 819.66 o 0 2 1 346.45 397.72 6.00 o 1 2 1 18325.16 20501.17 681.18 o 2 2 1 4758.30 4676.66 86.03 o 3 2 1 1684.17 1700.71 59.56 o 4 2 1 658.16 858.02 207.96 o 5 2 1 1222.45 1150.67 77.67 o 6 2 1 584.55 623.44 62.51 o 7 2 1 82.31 136.14 24.80 o -7 3 1 104.87 134.25 27.49 o -6 3 1 452.82 518.97 42.39 o -5 3 1 1909.30 1958.83 79.24 o -4 3 1 449.33 625.69 73.19 o -3 3 1 5221.78 5504.28 123.35 o -2 3 1 2255.97 2362.22 43.96 o -1 3 1 3052.48 3068.05 64.00 o 0 3 1 3841.53 3852.46 51.30 o 1 3 1 2809.20 2914.24 54.04 o 2 3 1 2238.68 2310.78 44.31 o 3 3 1 6070.92 6196.72 175.13 o 4 3 1 407.94 543.90 150.07 o 5 3 1 1511.41 1515.18 45.44 o 6 3 1 540.66 624.67 139.58 o 7 3 1 197.84 198.33 30.65 o -7 4 1 361.38 337.61 62.94 o -6 4 1 374.42 437.05 106.70 o -5 4 1 53.37 131.73 87.37 o -4 4 1 1660.36 1594.73 56.69 o -3 4 1 4648.06 4876.00 101.97 o -2 4 1 6180.36 6407.01 120.10 o -1 4 1 3233.89 3351.91 49.91 o 0 4 1 18.87 21.03 4.16 o 1 4 1 2605.67 2835.08 49.12 o 2 4 1 5569.64 5899.87 136.45 o 3 4 1 4967.93 5193.31 137.46 o 4 4 1 1732.64 1701.61 39.30 o 5 4 1 14.22 255.25 43.52 o 6 4 1 369.57 449.80 37.16 o 7 4 1 429.50 557.12 45.54 o -7 5 1 390.27 391.21 36.78 o -6 5 1 439.36 578.38 45.16 o -5 5 1 178.53 387.55 48.15 o -4 5 1 971.97 1265.08 113.78 o -3 5 1 1903.05 2024.99 67.02 o -2 5 1 5559.00 5902.86 136.99 o -1 5 1 6500.99 7076.64 124.69 o 0 5 1 1069.26 1206.96 20.94 o 1 5 1 6829.66 7433.05 175.18 o 2 5 1 6177.72 6304.16 155.29 o 3 5 1 1815.62 1840.86 58.22 o 4 5 1 1100.44 1192.69 40.64 o 5 5 1 97.22 151.66 61.82 o 6 5 1 560.13 658.00 51.22 o 7 5 1 431.84 456.60 39.37 o -7 6 1 107.81 53.73 45.95 o -6 6 1 358.97 383.65 36.64 o -5 6 1 412.99 493.04 30.82 o -4 6 1 1699.76 1953.80 61.20 o -3 6 1 2768.31 2862.16 83.53 o -2 6 1 1631.09 1695.72 41.39 o -1 6 1 1202.64 1213.89 23.47 o 0 6 1 3497.83 3845.74 60.87 o 1 6 1 1365.48 1366.03 31.78 o 2 6 1 1254.30 1306.38 53.80 o 3 6 1 2734.12 2631.76 83.37 o 4 6 1 1570.37 1686.83 168.82 o 5 6 1 365.38 449.37 27.59 o 6 6 1 555.50 543.65 114.60 o 7 6 1 92.99 77.78 19.72 o -6 7 1 493.49 588.12 68.62 o -5 7 1 1366.62 1309.87 44.12 o -4 7 1 278.35 470.58 47.58 o -3 7 1 600.29 586.79 22.07 o -2 7 1 450.20 566.34 28.12 o -1 7 1 560.89 589.66 15.19 o 0 7 1 5880.68 6025.44 103.55 o 1 7 1 461.49 449.59 14.49 o 2 7 1 553.48 587.66 18.28 o 3 7 1 662.95 653.27 25.66 o 4 7 1 224.42 226.99 22.96 o 5 7 1 1046.72 1026.41 31.23 o 6 7 1 510.00 600.77 86.71 o -6 8 1 35.23 113.53 30.31 o -5 8 1 156.09 232.23 21.02 o -4 8 1 1284.72 1324.66 42.76 o -3 8 1 2270.53 2345.45 69.46 o -2 8 1 1590.25 1697.98 52.22 o -1 8 1 1497.03 1500.21 33.10 o 0 8 1 482.84 474.18 12.36 o 1 8 1 1253.56 1223.33 35.50 o 2 8 1 1746.74 1756.75 42.37 o 3 8 1 2349.24 2323.78 51.48 o 4 8 1 1290.35 1358.63 57.58 o 5 8 1 190.29 292.17 22.34 o 6 8 1 24.78 57.92 20.22 o -5 9 1 151.05 262.49 69.42 o -4 9 1 857.09 881.71 29.04 o -3 9 1 10.70 83.05 23.70 o -2 9 1 1107.92 1117.28 40.98 o -1 9 1 2079.28 2190.16 44.25 o 0 9 1 0.60 30.94 8.60 o 1 9 1 2099.17 2185.79 46.47 o 2 9 1 993.46 1036.32 38.08 o 3 9 1 32.86 45.56 11.07 o 4 9 1 844.51 827.91 24.46 o 5 9 1 154.30 152.40 28.33 o -5 10 1 76.37 89.58 21.51 o -4 10 1 837.37 870.93 35.31 o -3 10 1 1103.51 1147.07 36.10 o -2 10 1 1262.14 1240.26 34.89 o -1 10 1 379.23 338.80 16.41 o 0 10 1 82.88 72.77 9.10 o 1 10 1 466.24 472.30 23.40 o 2 10 1 1298.60 1336.41 42.36 o 3 10 1 1059.90 1161.66 44.30 o 4 10 1 850.76 909.99 68.85 o 5 10 1 97.75 80.73 19.72 o -4 11 1 169.86 173.71 22.49 o -3 11 1 524.39 583.81 29.11 o -2 11 1 24.86 156.16 23.24 o -1 11 1 305.33 356.22 27.10 o 0 11 1 1513.54 1522.69 86.11 o 1 11 1 346.68 357.37 21.16 o 2 11 1 110.97 111.27 33.70 o 3 11 1 500.17 495.26 26.86 o 4 11 1 188.51 187.79 25.44 o -3 12 1 255.86 232.51 32.57 o -2 12 1 374.32 361.85 24.68 o -1 12 1 198.73 206.93 19.42 o 0 12 1 457.29 480.74 31.35 o 1 12 1 278.39 312.74 21.12 o 2 12 1 389.40 372.13 24.35 o 3 12 1 223.50 255.14 22.26 o -1 13 1 751.66 740.16 56.53 o 0 13 1 10.31 30.39 29.34 o 1 13 1 818.76 843.21 37.30 o 1 0 2 1839.47 1770.64 55.13 o 3 0 2 3072.85 3049.00 96.50 o 4 0 2 11.38 125.06 47.90 o 5 0 2 3251.85 3096.66 110.08 o 6 0 2 53.70 83.81 43.68 o 7 0 2 552.34 547.07 46.91 o 8 0 2 1.26 48.31 30.96 o -7 1 2 57.96 82.34 25.05 o -6 1 2 303.64 347.13 33.95 o -5 1 2 527.58 629.74 44.50 o -4 1 2 551.27 589.37 81.62 o -3 1 2 929.44 1025.56 36.02 o -2 1 2 7534.45 7399.35 139.41 o -1 1 2 8587.42 8394.45 159.63 o 1 1 2 8961.06 8781.64 234.38 o 2 1 2 7844.61 7880.13 187.76 o 3 1 2 982.85 1083.92 34.25 o 4 1 2 524.30 577.78 70.75 o 5 1 2 510.86 689.55 100.14 o 6 1 2 179.99 242.18 30.57 o 7 1 2 100.66 179.82 32.16 o -7 2 2 219.03 211.99 30.42 o -6 2 2 1626.18 1607.18 72.23 o -5 2 2 369.02 467.81 35.72 o -4 2 2 5009.49 4809.93 148.47 o -3 2 2 1714.06 1867.37 48.95 o -2 2 2 2877.28 2800.04 73.02 o -1 2 2 808.69 840.44 15.39 o 0 2 2 1694.49 1652.93 22.79 o 1 2 2 820.97 808.32 15.97 o 2 2 2 2218.47 2169.05 52.99 o 3 2 2 1539.74 1724.76 38.07 o 4 2 2 5066.41 4818.48 148.45 o 5 2 2 414.33 473.91 41.62 o 6 2 2 1651.18 1622.20 92.83 o 7 2 2 192.86 248.69 33.22 o -7 3 2 392.73 411.03 38.61 o -6 3 2 304.18 361.16 76.48 o -5 3 2 72.08 180.62 57.94 o -4 3 2 262.91 326.94 17.19 o -3 3 2 1226.68 1561.61 105.17 o -2 3 2 153.46 193.79 24.12 o -1 3 2 12990.07 13713.37 328.75 o 0 3 2 322.25 287.87 6.51 o 1 3 2 14525.72 14440.89 344.19 o 2 3 2 67.32 119.35 18.67 o 3 3 2 1188.71 1564.22 79.03 o 4 3 2 259.98 351.41 39.16 o 5 3 2 33.76 123.58 18.90 o 6 3 2 257.76 293.13 99.27 o 7 3 2 278.10 432.31 41.89 o -7 4 2 679.89 753.33 56.30 o -6 4 2 170.40 242.05 31.51 o -5 4 2 3778.67 3578.50 106.59 o -4 4 2 440.82 551.78 20.27 o -3 4 2 3745.02 4056.46 84.10 o -2 4 2 227.28 465.96 73.34 o -1 4 2 1708.79 1690.32 33.56 o 0 4 2 13.85 24.95 2.23 o 1 4 2 1862.82 1810.28 33.68 o 2 4 2 194.78 398.48 50.52 o 3 4 2 3356.35 3732.29 102.03 o 4 4 2 417.10 578.19 24.94 o 5 4 2 3945.02 3822.95 103.00 o 6 4 2 157.73 227.34 35.12 o 7 4 2 542.84 540.82 41.79 o -7 5 2 33.17 104.67 31.12 o -6 5 2 729.52 692.70 42.33 o -5 5 2 98.32 190.03 31.41 o -4 5 2 992.72 1068.08 37.69 o -3 5 2 9.09 157.92 24.75 o -2 5 2 1669.73 1970.04 119.80 o -1 5 2 822.91 732.75 25.55 o 0 5 2 9395.34 9826.42 157.64 o 1 5 2 977.30 905.02 29.82 o 2 5 2 1592.06 1708.31 61.69 o 3 5 2 0.23 97.28 23.24 o 4 5 2 900.01 919.73 41.67 o 5 5 2 69.19 92.23 30.99 o 6 5 2 534.80 581.97 40.42 o 7 5 2 19.15 69.01 43.89 o -7 6 2 153.20 147.87 28.12 o -6 6 2 1359.24 1321.38 139.59 o -5 6 2 445.63 601.76 41.47 o -4 6 2 2929.89 2932.64 90.29 o -3 6 2 390.25 648.15 45.36 o -2 6 2 1667.85 1649.17 47.65 o -1 6 2 77.94 88.68 5.30 o 0 6 2 1143.93 1179.90 27.62 o 1 6 2 125.75 146.87 6.38 o 2 6 2 1359.94 1304.86 40.61 o 3 6 2 417.10 635.81 58.35 o 4 6 2 3784.84 3631.67 131.73 o 5 6 2 344.85 409.99 31.28 o 6 6 2 1543.33 1562.33 109.25 o 7 6 2 169.87 121.60 22.98 o -6 7 2 122.38 183.11 49.60 o -5 7 2 134.30 223.11 32.43 o -4 7 2 370.10 380.32 50.59 o -3 7 2 104.41 116.64 11.61 o -2 7 2 140.31 152.07 12.86 o -1 7 2 3340.40 3441.54 71.52 o 0 7 2 948.45 994.17 26.21 o 1 7 2 3819.15 3858.52 71.78 o 2 7 2 131.32 148.35 19.75 o 3 7 2 38.86 76.48 9.47 o 4 7 2 373.20 345.85 18.64 o 5 7 2 112.43 154.51 13.74 o 6 7 2 94.79 199.89 45.10 o -6 8 2 238.64 287.32 33.19 o -5 8 2 1023.25 997.73 57.72 o -4 8 2 1016.95 1016.29 91.54 o -3 8 2 1389.19 1602.96 81.77 o -2 8 2 530.48 569.27 21.72 o -1 8 2 84.15 78.57 8.98 o 0 8 2 107.68 113.25 6.40 o 1 8 2 66.80 69.03 6.38 o 2 8 2 706.19 733.50 33.59 o 3 8 2 1075.31 1141.14 42.08 o 4 8 2 981.71 1033.00 49.38 o 5 8 2 1261.83 1199.12 48.75 o 6 8 2 251.82 231.01 53.63 o -5 9 2 143.10 194.27 19.13 o -4 9 2 91.42 150.86 21.65 o -3 9 2 464.42 458.16 19.02 o -2 9 2 1328.03 1327.14 41.63 o -1 9 2 740.53 754.57 21.86 o 0 9 2 4292.29 4519.58 89.45 o 1 9 2 758.26 717.07 31.65 o 2 9 2 1268.16 1300.03 44.53 o 3 9 2 467.52 478.62 21.49 o 4 9 2 109.63 153.92 13.70 o 5 9 2 126.99 135.00 15.87 o -5 10 2 529.76 495.85 32.50 o -4 10 2 1015.24 1017.66 52.57 o -3 10 2 997.28 1053.09 42.88 o -2 10 2 470.99 509.17 18.57 o -1 10 2 69.15 62.90 9.98 o 0 10 2 39.71 47.91 8.38 o 1 10 2 76.58 64.11 10.76 o 2 10 2 290.15 297.74 19.76 o 3 10 2 1158.17 1161.75 42.50 o 4 10 2 1102.44 1066.39 39.85 o 5 10 2 438.49 382.97 46.75 o -4 11 2 46.91 116.26 21.29 o -3 11 2 327.74 359.08 43.43 o -2 11 2 180.72 148.36 15.93 o -1 11 2 1836.48 1869.21 56.68 o 0 11 2 25.68 55.61 12.00 o 1 11 2 1496.31 1582.51 54.84 o 2 11 2 149.02 153.43 16.85 o 3 11 2 341.31 362.16 33.14 o 4 11 2 55.47 73.88 21.64 o -3 12 2 639.35 623.02 31.48 o -2 12 2 203.53 174.96 18.38 o -1 12 2 163.82 143.91 17.59 o 0 12 2 710.23 732.25 33.14 o 1 12 2 110.93 86.78 14.18 o 2 12 2 259.54 279.90 23.17 o 3 12 2 720.75 759.72 37.43 o -1 13 2 141.20 135.85 23.10 o 0 13 2 1263.48 1224.93 56.60 o 1 13 2 104.48 105.63 24.68 o 1 0 3 4685.63 4622.12 117.65 o 2 0 3 2546.89 2549.69 104.62 o 3 0 3 806.33 970.29 69.81 o 4 0 3 4992.21 4547.17 141.62 o 5 0 3 193.57 257.68 28.63 o 6 0 3 69.80 173.31 62.96 o 7 0 3 930.28 881.29 57.72 o -7 1 3 476.03 458.20 42.85 o -6 1 3 231.43 431.53 51.58 o -5 1 3 216.88 407.37 34.34 o -4 1 3 2036.25 2012.37 56.11 o -3 1 3 2031.21 1969.98 61.65 o -2 1 3 1138.74 1331.16 75.79 o -1 1 3 8781.51 8780.87 225.66 o 0 1 3 659.27 521.52 30.05 o 1 1 3 10143.44 9567.32 407.82 o 2 1 3 1744.59 1791.33 62.70 o 3 1 3 1951.63 2033.47 60.99 o 4 1 3 2111.16 2152.56 78.37 o 5 1 3 147.95 401.79 100.49 o 6 1 3 305.16 423.07 71.77 o 7 1 3 528.79 486.64 38.88 o -7 2 3 199.61 210.83 29.77 o -6 2 3 544.36 612.61 63.78 o -5 2 3 1130.03 1235.57 56.29 o -4 2 3 827.60 1005.38 211.19 o -3 2 3 2835.66 2732.08 66.21 o -2 2 3 573.90 582.08 15.43 o -1 2 3 1336.51 1364.42 23.60 o 0 2 3 1639.91 1650.17 25.60 o 1 2 3 1640.21 1678.62 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