#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181043 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212321.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_2212321_Fobs loop_ _publ_author_name 'Muhammed, Niaz' Zia-ur-Rehman 'Ali, Saqib' 'Meetsma, Auke' _publ_section_title ; 1,3-Bis(4-bromophenyl)thiourea ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o632 _journal_page_last o633 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.026 _cell_angle_gamma 90.000 _cell_length_a 14.0770 _cell_length_b 7.0804 _cell_length_c 14.0540 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file om2078Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'q1154 2006-09-22 16:31:37' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.66 _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+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 2 0 0 1646.97 1630.76 44.67 o 3 0 0 25.16 21.73 3.76 o 4 0 0 3716.02 3652.89 124.70 o 5 0 0 4454.29 4473.05 99.21 o 6 0 0 26.80 44.68 4.63 o 7 0 0 19194.73 19193.49 435.02 o 8 0 0 2642.86 2659.31 61.79 o 9 0 0 1139.50 1156.36 39.00 o 10 0 0 2836.54 2809.73 83.25 o 11 0 0 24436.21 23933.19 645.36 o 12 0 0 5091.19 5224.09 148.69 o 13 0 0 1352.97 1426.05 50.44 o 14 0 0 618.12 602.73 44.01 o 15 0 0 7.67 -1.27 19.25 o 16 0 0 1295.95 1352.46 53.65 o 17 0 0 717.24 740.07 62.07 o 18 0 0 2745.38 2915.48 196.36 o 1 1 0 975.79 1051.58 20.73 o 2 1 0 3096.50 3244.95 55.51 o 3 1 0 1740.83 1799.03 28.94 o 4 1 0 2815.58 2748.08 43.59 o 5 1 0 27367.72 27624.93 425.70 o 6 1 0 20897.35 20463.75 316.29 o 7 1 0 13591.61 14346.30 222.32 o 8 1 0 6846.38 6765.50 106.60 o 9 1 0 0.37 6.63 9.49 o 10 1 0 1327.92 1201.86 47.73 o 11 1 0 18.86 17.37 9.81 o 12 1 0 1412.89 1390.14 34.52 o 13 1 0 7350.97 7348.59 145.61 o 14 1 0 1876.84 1954.48 46.39 o 15 1 0 645.09 638.63 24.33 o 16 1 0 1162.42 1200.63 35.42 o 17 1 0 664.78 670.51 34.86 o 18 1 0 993.36 1039.14 34.93 o 0 2 0 90398.84 100967.77 2702.25 o 1 2 0 24138.68 27168.01 457.39 o 2 2 0 39.35 65.03 6.25 o 3 2 0 70.97 73.63 3.44 o 4 2 0 475.08 463.20 11.86 o 5 2 0 337.49 351.79 10.84 o 6 2 0 1613.08 1545.82 26.53 o 7 2 0 3472.63 3278.76 53.10 o 8 2 0 3277.84 3260.59 53.32 o 9 2 0 299.10 336.23 23.60 o 10 2 0 1742.30 1716.36 40.40 o 11 2 0 9803.02 9404.58 183.30 o 12 2 0 2951.81 2893.99 62.10 o 13 2 0 947.82 911.19 27.52 o 14 2 0 115.70 120.44 14.84 o 15 2 0 35.74 36.02 16.63 o 16 2 0 515.57 516.61 27.99 o 17 2 0 550.80 580.68 28.84 o 1 3 0 2013.35 2196.61 39.56 o 2 3 0 267.04 307.57 9.05 o 3 3 0 254.22 290.35 8.82 o 4 3 0 562.19 497.22 14.70 o 5 3 0 3663.03 3685.87 59.19 o 6 3 0 2468.91 2340.82 40.96 o 7 3 0 3369.50 3346.04 54.65 o 8 3 0 1593.66 1507.38 27.72 o 9 3 0 1373.64 1261.51 26.76 o 10 3 0 390.96 374.68 18.09 o 11 3 0 177.75 184.73 15.34 o 12 3 0 1111.89 1071.87 33.89 o 13 3 0 84.99 105.91 16.10 o 14 3 0 1339.44 1370.81 62.32 o 15 3 0 69.66 30.33 20.51 o 16 3 0 0.89 -11.99 19.35 o 17 3 0 281.97 280.50 25.60 o 0 4 0 588.65 709.40 42.19 o 1 4 0 5769.65 6394.82 110.32 o 2 4 0 2.86 -5.59 8.68 o 3 4 0 274.35 314.48 12.71 o 4 4 0 189.28 201.70 8.98 o 5 4 0 16.62 10.62 7.27 o 6 4 0 793.00 725.47 21.35 o 7 4 0 217.91 212.20 10.23 o 8 4 0 425.21 417.57 13.49 o 9 4 0 91.52 96.99 10.99 o 10 4 0 364.12 362.75 19.13 o 11 4 0 9.44 33.48 26.78 o 12 4 0 202.18 223.03 23.24 o 13 4 0 65.17 56.06 17.45 o 14 4 0 6.49 11.25 18.08 o 15 4 0 65.95 97.34 20.34 o 16 4 0 27.37 32.69 20.58 o 1 5 0 145.79 151.68 9.97 o 2 5 0 1594.47 1571.65 35.69 o 3 5 0 0.82 -8.85 8.85 o 4 5 0 19.88 4.82 10.30 o 5 5 0 2337.37 2190.29 72.58 o 6 5 0 161.90 170.94 10.65 o 7 5 0 617.21 666.84 19.06 o 8 5 0 483.04 513.06 16.53 o 9 5 0 517.12 506.84 24.43 o 10 5 0 925.40 949.98 50.75 o 11 5 0 196.42 223.67 30.27 o 12 5 0 3.96 4.22 16.54 o 13 5 0 690.59 728.39 38.49 o 14 5 0 8.24 7.55 19.34 o 15 5 0 63.50 37.88 20.11 o 0 6 0 7593.73 7749.78 319.94 o 1 6 0 306.75 350.28 15.07 o 2 6 0 453.57 453.27 16.63 o 3 6 0 5.60 -4.78 11.14 o 4 6 0 537.39 517.85 19.15 o 5 6 0 212.99 231.83 24.11 o 6 6 0 72.23 77.47 12.81 o 7 6 0 1629.88 1545.10 37.78 o 8 6 0 195.41 193.12 15.07 o 9 6 0 93.70 108.87 14.59 o 10 6 0 7.14 27.64 17.50 o 11 6 0 1762.10 1852.47 57.86 o 12 6 0 243.38 236.28 22.51 o 13 6 0 353.38 419.82 27.64 o 14 6 0 0.57 -7.86 29.54 o 1 7 0 73.19 61.46 14.76 o 2 7 0 1015.65 960.33 26.99 o 3 7 0 53.64 77.26 13.52 o 4 7 0 101.30 105.69 15.78 o 5 7 0 3797.74 3630.51 76.73 o 6 7 0 2845.13 2685.09 59.52 o 7 7 0 699.88 729.02 25.35 o 8 7 0 197.83 198.03 17.61 o 9 7 0 25.55 40.06 18.90 o 10 7 0 105.86 111.10 24.39 o 11 7 0 2.51 -16.60 45.14 o 12 7 0 303.92 315.20 31.80 o 0 8 0 3392.33 3417.67 106.12 o 1 8 0 1710.78 1633.89 43.56 o 2 8 0 1025.75 964.99 32.37 o 3 8 0 136.48 125.35 16.53 o 4 8 0 125.82 112.34 16.44 o 5 8 0 177.72 166.42 17.38 o 6 8 0 9.92 8.00 16.58 o 7 8 0 937.39 885.54 37.14 o 8 8 0 279.31 296.33 23.46 o 9 8 0 0.76 -14.79 28.78 o 1 9 0 161.64 162.69 22.04 o 2 9 0 9.35 -18.42 19.43 o 3 9 0 66.60 78.89 20.91 o 4 9 0 548.34 561.43 25.22 o 5 9 0 665.07 648.69 26.67 o -18 1 1 176.62 208.95 20.51 o -17 1 1 56.03 54.41 17.02 o -16 1 1 169.99 186.24 17.88 o -15 1 1 683.11 739.26 26.16 o -14 1 1 480.03 467.67 19.94 o -13 1 1 156.49 167.77 14.16 o -12 1 1 1129.89 1067.67 26.15 o -11 1 1 56.64 50.41 10.11 o -10 1 1 97.04 107.69 30.27 o -9 1 1 1197.68 1203.86 28.51 o -8 1 1 3071.23 2822.48 46.14 o -7 1 1 2933.30 2913.75 47.08 o -6 1 1 445.22 449.60 21.10 o -5 1 1 159.04 165.50 4.97 o -4 1 1 3162.48 3185.77 55.59 o -3 1 1 13.20 45.02 3.93 o -2 1 1 147.51 179.77 4.86 o -1 1 1 58.86 74.50 3.50 o 0 1 1 21.42 50.30 7.68 o 1 1 1 700.34 716.29 13.11 o 2 1 1 1095.24 1018.36 16.88 o 3 1 1 6404.59 6681.73 103.72 o 4 1 1 4376.57 4210.32 66.25 o 5 1 1 3635.22 3673.36 58.25 o 6 1 1 440.76 396.55 9.56 o 7 1 1 321.54 334.98 9.20 o 8 1 1 189.42 174.95 7.82 o 9 1 1 60.87 68.25 8.98 o 10 1 1 31.78 30.10 11.24 o 11 1 1 2025.76 1922.38 43.38 o 12 1 1 355.48 351.40 21.83 o 13 1 1 2.37 -5.69 12.64 o 14 1 1 486.76 486.43 21.24 o 15 1 1 151.95 157.85 17.31 o 16 1 1 220.37 239.65 19.24 o 17 1 1 199.44 235.46 20.21 o -18 2 1 237.28 263.75 24.82 o -17 2 1 91.46 58.76 19.00 o -16 2 1 76.80 81.84 21.95 o -15 2 1 1319.75 1357.06 41.76 o -14 2 1 530.78 554.10 21.69 o -13 2 1 7931.05 7511.34 148.60 o -12 2 1 11.33 -2.40 10.82 o -11 2 1 43.48 41.61 10.31 o -10 2 1 1527.90 1444.29 46.42 o -9 2 1 4847.47 4569.54 91.08 o -8 2 1 250.42 258.73 8.33 o -7 2 1 389.62 363.32 9.35 o -6 2 1 1401.44 1402.00 24.29 o -5 2 1 192.46 208.36 6.27 o -4 2 1 3850.86 3952.34 62.56 o -3 2 1 5467.97 5833.15 91.05 o -2 2 1 67346.57 73983.11 1240.78 o -1 2 1 7900.20 8533.25 207.06 o 0 2 1 6136.71 7023.94 108.88 o 1 2 1 6943.54 7890.21 133.93 o 2 2 1 2798.24 2824.00 49.25 o 3 2 1 842.11 798.65 14.49 o 4 2 1 83.99 88.68 4.50 o 5 2 1 6316.47 6058.49 95.12 o 6 2 1 1651.97 1645.39 33.06 o 7 2 1 295.62 323.32 9.40 o 8 2 1 627.00 589.73 13.97 o 9 2 1 12729.83 12499.25 214.53 o 10 2 1 1406.27 1361.16 32.94 o 11 2 1 1587.68 1518.83 36.58 o 12 2 1 19.47 13.48 11.26 o 13 2 1 427.86 434.49 19.32 o 14 2 1 86.92 92.20 15.04 o 15 2 1 224.04 204.59 21.03 o 16 2 1 1463.19 1505.09 48.23 o 17 2 1 300.44 331.18 46.41 o -17 3 1 403.91 490.37 27.27 o -16 3 1 561.07 560.36 27.92 o -15 3 1 3985.07 3855.11 94.68 o -14 3 1 769.49 735.94 29.69 o -13 3 1 68.30 40.96 14.92 o -12 3 1 1651.79 1622.48 45.12 o -11 3 1 3.62 -4.82 12.82 o -10 3 1 1280.19 1204.75 34.38 o -9 3 1 2893.87 2748.29 84.93 o -8 3 1 17580.30 17470.10 271.46 o -7 3 1 8755.00 8627.56 135.41 o -6 3 1 3324.30 3550.87 57.35 o -5 3 1 79.38 71.84 4.99 o -4 3 1 6988.53 7119.90 122.11 o -3 3 1 534.54 553.28 13.10 o -2 3 1 820.61 886.77 18.14 o -1 3 1 437.76 482.25 11.79 o 0 3 1 1492.47 1489.56 21.93 o 1 3 1 30.30 25.06 4.19 o 2 3 1 1209.35 1173.41 22.70 o 3 3 1 26569.38 28455.69 479.90 o 4 3 1 18191.79 18323.23 283.61 o 5 3 1 9829.32 10307.94 160.91 o 6 3 1 5641.76 5627.58 89.36 o 7 3 1 2664.80 2777.83 46.19 o 8 3 1 1774.17 1688.85 46.85 o 9 3 1 84.36 89.87 8.99 o 10 3 1 1548.41 1453.28 40.23 o 11 3 1 7283.64 6900.83 157.15 o 12 3 1 987.18 920.83 31.78 o 13 3 1 184.59 191.05 20.94 o 14 3 1 3253.16 3261.32 137.49 o 15 3 1 389.60 349.22 27.54 o 16 3 1 1537.47 1603.46 71.86 o -16 4 1 78.34 61.81 20.34 o -15 4 1 1725.74 1807.92 92.56 o -14 4 1 2132.19 2078.25 67.71 o -13 4 1 7786.39 7801.10 178.41 o -12 4 1 22.18 9.85 15.07 o -11 4 1 130.94 156.84 17.56 o -10 4 1 1864.58 1804.16 58.70 o -9 4 1 7025.87 6922.05 135.36 o -8 4 1 150.06 161.92 10.16 o -7 4 1 1552.81 1468.35 29.72 o -6 4 1 2906.97 2947.52 61.07 o -5 4 1 441.25 456.82 13.57 o -4 4 1 4002.18 4076.91 72.06 o -3 4 1 16152.98 17347.12 294.20 o -2 4 1 50976.71 54750.34 921.46 o -1 4 1 2565.70 2552.13 42.60 o 0 4 1 2009.61 1806.00 28.54 o 1 4 1 6.80 4.43 5.36 o 2 4 1 277.58 282.20 9.87 o 3 4 1 208.11 241.32 9.20 o 4 4 1 39.29 32.06 6.80 o 5 4 1 6697.02 6588.48 114.45 o 6 4 1 1414.98 1431.94 28.95 o 7 4 1 10.04 29.09 10.13 o 8 4 1 2979.07 2919.94 54.07 o 9 4 1 11803.00 11852.63 227.90 o 10 4 1 2331.68 2287.92 58.79 o 11 4 1 2717.94 2637.62 66.98 o 12 4 1 269.39 278.15 19.71 o 13 4 1 118.79 133.39 18.45 o 14 4 1 768.71 774.22 41.75 o 15 4 1 149.07 162.74 22.38 o 16 4 1 1953.47 2005.62 59.06 o -15 5 1 1347.83 1392.61 45.71 o -14 5 1 560.88 641.92 30.18 o -13 5 1 824.50 835.37 78.00 o -12 5 1 78.70 101.90 21.47 o -11 5 1 291.62 310.78 20.77 o -10 5 1 1432.09 1392.74 40.95 o -9 5 1 1944.40 1889.06 43.27 o -8 5 1 8624.66 8513.25 147.94 o -7 5 1 6916.33 6566.76 178.55 o -6 5 1 1715.57 1704.13 34.41 o -5 5 1 0.92 0.14 9.47 o 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2418.70 53.30 o 0 6 1 841.74 823.20 25.37 o 1 6 1 5.30 -0.65 10.45 o 2 6 1 40.53 45.09 11.34 o 3 6 1 36.40 29.37 11.68 o 4 6 1 509.21 467.62 18.02 o 5 6 1 337.78 331.72 17.43 o 6 6 1 1227.30 1200.54 31.71 o 7 6 1 9.69 -7.22 12.25 o 8 6 1 2316.85 2275.01 51.46 o 9 6 1 1490.02 1506.08 38.85 o 10 6 1 1362.21 1426.70 56.72 o 11 6 1 729.98 799.80 37.43 o 12 6 1 612.68 673.30 30.84 o 13 6 1 9.25 -8.31 20.25 o -12 7 1 21.73 43.98 25.85 o -11 7 1 663.10 610.02 36.60 o -10 7 1 200.32 170.23 31.60 o -9 7 1 703.89 679.28 36.25 o -8 7 1 307.85 305.61 19.00 o -7 7 1 1886.55 1740.61 43.86 o -6 7 1 128.25 131.53 15.87 o -5 7 1 4.22 -3.90 13.51 o -4 7 1 19.64 1.62 13.92 o -3 7 1 1009.87 937.53 26.50 o -2 7 1 2.96 4.51 12.44 o -1 7 1 71.30 76.13 20.86 o 0 7 1 96.48 76.51 15.13 o 1 7 1 108.51 136.70 16.17 o 2 7 1 961.21 945.78 27.22 o 3 7 1 650.50 631.91 21.32 o 4 7 1 1944.62 1951.18 53.63 o 5 7 1 2205.50 2117.54 49.89 o 6 7 1 132.48 112.04 16.19 o 7 7 1 1511.36 1390.07 38.05 o 8 7 1 1827.69 1689.26 42.86 o 9 7 1 510.82 493.66 26.89 o 10 7 1 462.71 423.27 46.83 o 11 7 1 74.25 98.31 25.39 o -9 8 1 142.92 173.52 45.14 o -8 8 1 901.27 842.42 34.90 o -7 8 1 357.43 339.40 21.51 o -6 8 1 212.23 232.14 20.30 o -5 8 1 41.67 37.93 15.95 o -4 8 1 297.56 243.71 24.83 o -3 8 1 2391.13 2211.15 48.45 o -2 8 1 91.46 103.22 18.11 o -1 8 1 291.06 296.45 28.51 o 0 8 1 4.04 -16.43 16.43 o 1 8 1 23.70 22.82 16.44 o 2 8 1 179.36 161.05 19.14 o 3 8 1 45.70 38.99 15.68 o 4 8 1 414.03 415.98 20.93 o 5 8 1 179.64 189.47 18.20 o 6 8 1 93.32 94.01 19.22 o 7 8 1 7.64 -5.70 17.39 o 8 8 1 522.52 482.27 24.68 o 9 8 1 61.63 50.91 27.62 o -5 9 1 0.03 -13.28 19.44 o -4 9 1 102.06 95.70 20.88 o -3 9 1 62.10 44.77 22.43 o -2 9 1 19.28 -22.42 22.42 o -1 9 1 28.27 6.81 21.26 o 0 9 1 255.91 229.60 29.14 o 1 9 1 110.23 113.19 24.16 o 2 9 1 6.43 7.12 21.81 o 3 9 1 21.82 40.37 22.48 o 4 9 1 18.15 10.39 22.64 o 5 9 1 96.67 71.85 24.32 o -18 0 2 693.61 810.64 42.54 o -17 0 2 2921.14 3218.04 101.81 o -16 0 2 1750.64 1696.56 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9049.27 174.35 o -1 4 7 3928.25 3591.72 129.63 o 0 4 7 1119.07 1108.07 41.76 o 1 4 7 273.57 271.74 13.56 o 2 4 7 118.33 134.92 12.04 o 3 4 7 158.51 149.06 12.32 o 4 4 7 3937.88 3767.86 77.58 o 5 4 7 139.39 149.50 12.88 o 6 4 7 1324.15 1339.03 34.41 o 7 4 7 2038.16 2014.91 46.95 o 8 4 7 3711.84 3808.23 92.71 o 9 4 7 1618.33 1649.19 54.73 o 10 4 7 2092.89 2073.09 85.77 o 11 4 7 24.18 4.41 25.05 o 12 4 7 660.09 696.03 41.47 o 13 4 7 4.50 -26.57 26.57 o -15 5 7 800.92 883.90 46.58 o -14 5 7 565.33 622.73 61.50 o -13 5 7 63.85 27.34 37.81 o -12 5 7 5.53 24.17 22.49 o -11 5 7 994.81 1011.92 59.81 o -10 5 7 1879.83 1966.68 86.33 o -9 5 7 6851.34 7049.26 199.32 o -8 5 7 6632.98 6781.18 186.17 o -7 5 7 1170.39 1180.59 31.22 o -6 5 7 178.47 220.42 14.46 o -5 5 7 710.62 701.15 23.40 o -4 5 7 683.19 714.62 21.55 o -3 5 7 707.82 740.06 21.28 o -2 5 7 746.41 761.23 28.61 o -1 5 7 518.39 545.99 23.16 o 0 5 7 0.80 3.39 14.33 o 1 5 7 647.90 648.79 27.42 o 2 5 7 6666.48 6415.50 146.82 o 3 5 7 4273.66 4274.60 88.02 o 4 5 7 4565.91 4472.84 91.83 o 5 5 7 1426.43 1412.99 36.64 o 6 5 7 445.09 458.00 20.83 o 7 5 7 105.33 101.19 16.44 o 8 5 7 6.56 -8.95 15.24 o 9 5 7 1334.94 1365.00 38.59 o 10 5 7 963.72 968.12 47.86 o 11 5 7 872.06 1036.10 51.47 o 12 5 7 47.46 54.35 29.40 o -14 6 7 661.56 780.20 145.58 o -13 6 7 674.48 726.99 42.74 o -12 6 7 104.45 74.60 26.30 o -11 6 7 575.05 553.65 35.18 o -10 6 7 710.38 661.59 36.95 o -9 6 7 959.66 892.66 57.55 o -8 6 7 50.65 66.58 20.75 o -7 6 7 24.19 19.15 16.66 o -6 6 7 131.18 113.31 17.27 o -5 6 7 960.09 951.39 29.77 o -4 6 7 4453.40 4536.84 93.51 o -3 6 7 5410.36 5391.67 109.32 o -2 6 7 3318.97 3368.54 83.81 o -1 6 7 305.24 295.38 34.38 o 0 6 7 179.88 226.16 20.11 o 1 6 7 57.52 73.05 17.75 o 2 6 7 4.77 -14.32 23.49 o 3 6 7 38.58 21.44 17.10 o 4 6 7 598.88 644.57 29.22 o 5 6 7 844.68 846.22 33.79 o 6 6 7 54.68 38.89 19.57 o 7 6 7 142.16 169.84 21.48 o 8 6 7 1233.78 1278.12 44.07 o 9 6 7 1032.95 1058.12 41.44 o 10 6 7 220.08 273.10 48.53 o -11 7 7 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