#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181220 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229965.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_2229965_Fobs loop_ _publ_author_name 'Jumal, Juliana' 'Ibrahim, Abdul Razak' 'Yamin, Bohari M.' _publ_section_title ; (+-)-1,2-Bis(N'-benzoylthioureido)cyclohexane ; _journal_coeditor_code DN2675 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1256 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.252 _cell_angle_gamma 90.000 _cell_length_a 19.7248 _cell_length_b 11.0544 _cell_length_c 20.6997 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file dn2675Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.67 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 30406.59 36272.33 469.52 o 4 0 0 50983.73 55059.29 678.73 o 6 0 0 21191.36 23135.27 300.69 o 8 0 0 14494.28 14555.91 237.59 o 12 0 0 581.67 584.20 88.34 o 14 0 0 8836.92 7863.30 189.78 o 16 0 0 5920.01 5595.00 161.38 o 18 0 0 2937.40 2702.66 113.89 o 20 0 0 1374.43 1370.18 189.72 o 22 0 0 1357.21 1236.10 89.99 o 1 1 0 3004.43 2968.63 47.22 o 3 1 0 55.81 71.84 5.51 o 5 1 0 28780.88 31424.36 292.58 o 7 1 0 1008.41 988.36 60.58 o 9 1 0 73.32 101.80 11.58 o 11 1 0 697.88 925.02 25.76 o 13 1 0 314.46 366.72 19.79 o 15 1 0 800.60 696.75 30.74 o 17 1 0 311.95 281.46 25.64 o 19 1 0 122.35 104.57 23.16 o 21 1 0 37.42 25.62 25.24 o 23 1 0 18.65 133.82 29.52 o 2 2 0 30550.20 33953.60 386.63 o 4 2 0 29715.04 33890.88 314.81 o 6 2 0 1795.48 2015.03 91.22 o 8 2 0 2617.74 2752.31 41.00 o 10 2 0 15.02 15.84 12.63 o 12 2 0 1073.41 1081.34 29.86 o 14 2 0 449.91 469.15 23.05 o 16 2 0 615.34 654.04 28.71 o 18 2 0 63.44 70.42 23.97 o 20 2 0 495.73 429.90 35.39 o 22 2 0 3.92 39.50 26.12 o 1 3 0 56.46 62.26 14.87 o 3 3 0 60.46 47.13 12.36 o 5 3 0 7753.32 7953.61 112.01 o 7 3 0 4854.10 4883.10 64.05 o 9 3 0 2284.40 2183.85 40.60 o 11 3 0 8668.47 8937.61 180.02 o 13 3 0 1907.41 1907.06 41.55 o 15 3 0 559.94 564.39 35.28 o 17 3 0 592.16 566.65 32.24 o 19 3 0 0.09 13.47 23.57 o 21 3 0 10.15 27.72 27.68 o 23 3 0 288.41 438.76 39.24 o 0 4 0 43.01 64.61 23.10 o 2 4 0 16063.32 17082.93 239.23 o 4 4 0 21027.92 21545.34 233.11 o 6 4 0 4771.26 4978.65 84.63 o 8 4 0 1655.62 1845.86 49.59 o 10 4 0 20.54 29.24 18.52 o 12 4 0 310.79 326.70 24.99 o 14 4 0 1126.95 1171.40 41.01 o 16 4 0 579.34 537.34 31.75 o 18 4 0 2195.53 2058.80 64.69 o 20 4 0 1485.25 1466.41 58.35 o 22 4 0 268.54 327.63 35.22 o 1 5 0 797.41 905.32 46.81 o 3 5 0 879.28 793.71 36.55 o 5 5 0 1326.27 1389.29 40.04 o 7 5 0 19.96 26.20 16.29 o 9 5 0 1084.05 1193.49 44.44 o 11 5 0 431.40 439.17 31.57 o 13 5 0 4339.46 4190.39 115.12 o 15 5 0 617.15 608.43 36.32 o 17 5 0 5.76 -8.98 22.95 o 19 5 0 36.02 80.71 26.31 o 21 5 0 129.42 153.32 33.49 o 0 6 0 5184.90 4820.32 119.60 o 2 6 0 2753.35 2713.18 63.47 o 4 6 0 933.23 1072.08 38.23 o 6 6 0 1616.40 1507.36 46.47 o 8 6 0 425.69 407.58 28.44 o 10 6 0 30.29 67.34 23.36 o 12 6 0 1125.26 1065.91 45.65 o 14 6 0 1102.99 1036.54 43.43 o 16 6 0 1112.25 1035.44 46.06 o 18 6 0 634.17 619.71 39.93 o 20 6 0 172.20 211.78 49.07 o 1 7 0 371.44 369.97 23.35 o 3 7 0 8252.41 7832.55 110.86 o 5 7 0 4706.03 4576.75 102.11 o 7 7 0 1072.56 994.92 41.43 o 9 7 0 233.41 211.95 26.14 o 11 7 0 310.12 282.00 30.29 o 13 7 0 1083.95 1109.98 45.22 o 15 7 0 82.69 88.36 24.77 o 17 7 0 6.73 26.83 24.79 o 19 7 0 212.38 247.30 37.32 o 0 8 0 891.06 863.68 52.23 o 2 8 0 1890.82 1734.94 46.50 o 4 8 0 30.14 62.42 15.09 o 6 8 0 380.98 339.35 29.47 o 8 8 0 239.60 226.33 27.17 o 10 8 0 455.01 438.96 33.73 o 12 8 0 182.92 172.96 28.17 o 14 8 0 7.30 16.08 23.45 o 16 8 0 101.64 121.24 35.28 o 18 8 0 108.81 144.18 46.40 o 1 9 0 4979.81 4768.99 112.25 o 3 9 0 1328.48 1330.73 42.65 o 5 9 0 618.05 565.66 42.18 o 7 9 0 545.74 565.14 36.95 o 9 9 0 25.57 21.02 23.12 o 11 9 0 119.41 154.14 29.77 o 13 9 0 109.74 138.67 30.96 o 15 9 0 464.39 444.68 43.11 o 17 9 0 556.76 615.89 50.38 o 0 10 0 51.34 66.56 26.22 o 2 10 0 550.85 598.32 43.43 o 4 10 0 343.22 304.09 42.97 o 6 10 0 768.58 800.12 44.81 o 8 10 0 458.04 436.96 35.47 o 10 10 0 0.02 10.86 32.53 o 12 10 0 0.48 11.60 30.14 o 14 10 0 32.63 84.84 36.76 o 1 11 0 111.72 227.72 26.47 o 3 11 0 58.30 96.55 24.30 o 5 11 0 73.79 85.38 33.91 o 7 11 0 107.53 192.44 41.61 o 9 11 0 34.67 58.18 29.65 o 11 11 0 2.84 49.20 27.96 o 13 11 0 23.48 97.95 33.65 o 0 12 0 800.76 783.83 143.16 o 2 12 0 7.90 37.91 22.67 o 4 12 0 34.78 88.42 22.11 o 6 12 0 6.78 56.61 28.23 o 8 12 0 0.02 50.83 29.72 o 10 12 0 6.41 50.33 70.93 o 1 13 0 851.94 909.06 52.66 o 3 13 0 318.23 481.43 81.82 o 5 13 0 77.12 251.70 43.42 o -23 1 1 19.01 60.12 33.79 o -21 1 1 22.85 29.29 29.26 o -19 1 1 66.37 81.45 21.19 o -17 1 1 13.87 29.01 19.52 o -15 1 1 1130.87 1118.23 37.57 o -13 1 1 1686.25 1597.95 36.43 o -11 1 1 694.05 687.64 22.69 o -9 1 1 5433.02 6547.02 108.00 o -7 1 1 16674.91 18716.64 186.28 o -5 1 1 706.27 763.66 16.46 o -3 1 1 30743.48 34774.59 291.56 o -1 1 1 6415.41 6810.06 90.07 o 1 1 1 241.64 158.51 20.00 o 3 1 1 71205.35 76446.61 856.01 o 5 1 1 23650.62 26211.96 247.19 o 7 1 1 3279.08 3197.46 47.14 o 9 1 1 140.09 133.48 12.08 o 11 1 1 650.41 653.86 23.98 o 13 1 1 481.28 462.60 21.31 o 15 1 1 15.34 46.09 15.62 o 17 1 1 54.27 53.90 21.19 o 19 1 1 142.98 110.03 26.50 o 21 1 1 42.53 16.23 29.43 o 23 1 1 595.70 511.93 47.36 o -22 2 1 439.07 449.42 37.45 o -20 2 1 355.18 421.70 34.38 o -18 2 1 0.38 -14.84 21.64 o -16 2 1 524.34 515.67 26.40 o -14 2 1 3199.37 3248.26 56.57 o -12 2 1 3860.09 3754.40 63.36 o -10 2 1 2116.98 2716.75 44.34 o -8 2 1 100.21 92.30 12.02 o -6 2 1 31872.71 36466.40 381.74 o -4 2 1 120009.12 131665.31 1635.48 o -2 2 1 47534.16 52398.81 523.18 o 0 2 1 87441.12 22401.39 38769.89 o 2 2 1 1606.58 1504.14 33.77 o 4 2 1 2756.11 3021.79 104.58 o 6 2 1 2514.38 2745.75 40.45 o 8 2 1 26.35 56.86 18.14 o 10 2 1 29210.76 30245.16 298.56 o 12 2 1 7552.38 7466.79 91.73 o 14 2 1 297.97 279.07 20.06 o 16 2 1 1439.21 1310.95 38.99 o 18 2 1 1959.91 1849.52 59.98 o 20 2 1 551.33 480.44 36.31 o 22 2 1 29.63 47.04 26.37 o -23 3 1 33.36 80.53 29.37 o -21 3 1 3.35 48.13 26.32 o -19 3 1 515.85 542.46 32.95 o -17 3 1 726.02 699.24 33.87 o -15 3 1 5.36 77.46 19.09 o -13 3 1 1779.30 1886.25 42.13 o -11 3 1 170.97 208.72 16.45 o -9 3 1 1885.27 1880.39 34.88 o -7 3 1 238.37 187.87 12.70 o -5 3 1 12627.13 13352.09 164.52 o -3 3 1 2444.44 2449.12 54.46 o -1 3 1 1259.38 1191.47 69.33 o 1 3 1 40379.86 44120.44 807.48 o 3 3 1 503.20 492.35 22.88 o 5 3 1 9596.29 10386.21 146.56 o 7 3 1 36.09 39.39 17.74 o 9 3 1 49.45 85.58 15.56 o 11 3 1 2832.28 2837.03 62.10 o 13 3 1 2471.39 2736.68 63.81 o 15 3 1 929.17 845.94 35.15 o 17 3 1 45.57 39.14 21.27 o 19 3 1 314.35 409.74 35.09 o 21 3 1 20.60 54.00 25.97 o 23 3 1 148.21 187.08 32.50 o -22 4 1 391.53 421.41 37.81 o -20 4 1 59.45 70.34 26.95 o -18 4 1 294.81 265.53 27.65 o -16 4 1 1114.09 1034.48 40.28 o -14 4 1 247.08 243.00 25.86 o -12 4 1 1373.30 1349.41 35.06 o -10 4 1 1319.14 1357.45 32.45 o -8 4 1 15372.70 16262.79 231.97 o -6 4 1 7533.07 7295.86 94.91 o -4 4 1 455.95 464.37 47.49 o -2 4 1 0.52 18.25 24.64 o 0 4 1 2400.35 2079.30 65.92 o 2 4 1 303.47 402.81 41.08 o 4 4 1 6852.48 6943.14 115.31 o 6 4 1 9936.07 10126.97 143.63 o 8 4 1 7218.52 7711.08 121.72 o 10 4 1 478.31 551.71 28.05 o 12 4 1 2328.28 2170.81 50.56 o 14 4 1 142.76 172.14 25.72 o 16 4 1 2500.94 2265.09 58.00 o 18 4 1 13.79 47.28 22.10 o 20 4 1 23.74 38.12 26.03 o 22 4 1 3.58 23.03 27.29 o -21 5 1 12.73 54.53 34.82 o -19 5 1 94.29 131.15 27.98 o -17 5 1 43.61 57.35 23.73 o -15 5 1 2998.24 2961.35 86.81 o -13 5 1 57.74 171.85 42.90 o -11 5 1 4117.47 3816.77 74.47 o -9 5 1 9712.33 9569.33 164.98 o -7 5 1 6737.90 6912.78 95.13 o -5 5 1 2160.37 2827.45 50.35 o -3 5 1 1350.44 1139.79 68.03 o -1 5 1 4232.01 2724.66 1276.98 o 1 5 1 3457.72 3366.79 55.99 o 3 5 1 229.26 212.02 25.83 o 5 5 1 5458.43 6051.83 173.56 o 7 5 1 2620.11 2535.93 60.25 o 9 5 1 8960.08 8812.60 140.46 o 11 5 1 2613.42 2626.57 69.09 o 13 5 1 955.27 893.40 42.02 o 15 5 1 704.71 736.67 38.48 o 17 5 1 88.93 114.72 25.49 o 19 5 1 387.25 409.20 34.91 o 21 5 1 50.98 84.47 31.43 o -20 6 1 5.25 17.93 29.13 o -18 6 1 95.19 125.12 27.12 o -16 6 1 774.62 776.13 41.01 o -14 6 1 8.12 39.05 25.73 o -12 6 1 62.54 134.81 32.62 o -10 6 1 3285.54 3056.98 72.15 o -8 6 1 1982.44 1820.15 52.54 o -6 6 1 143.07 383.14 43.50 o -4 6 1 1152.03 1388.36 54.16 o -2 6 1 974.17 948.84 37.74 o 0 6 1 6427.48 6723.55 122.98 o 2 6 1 177.21 232.98 17.87 o 4 6 1 246.45 324.14 19.16 o 6 6 1 1385.98 1516.43 47.49 o 8 6 1 601.25 536.81 31.94 o 10 6 1 793.67 742.39 38.65 o 12 6 1 73.59 73.85 24.68 o 14 6 1 67.06 52.58 22.12 o 16 6 1 1633.88 1670.33 57.08 o 18 6 1 52.97 80.57 25.75 o 20 6 1 1.14 22.56 26.67 o -19 7 1 26.78 42.77 30.21 o -17 7 1 196.10 183.58 33.41 o -15 7 1 232.44 287.98 30.07 o -13 7 1 443.47 487.86 33.65 o -11 7 1 208.99 220.04 25.05 o -9 7 1 12.81 -0.46 20.20 o -7 7 1 309.89 261.96 49.20 o -5 7 1 780.92 740.25 38.48 o -3 7 1 670.85 717.49 41.03 o -1 7 1 70.14 63.72 13.20 o 1 7 1 16.83 30.24 12.99 o 3 7 1 77.31 113.02 15.97 o 5 7 1 1052.45 1236.38 52.52 o 7 7 1 1595.30 1424.79 49.79 o 9 7 1 1251.42 1032.63 44.75 o 11 7 1 458.10 406.22 35.32 o 13 7 1 29.58 61.15 32.28 o 15 7 1 101.51 84.59 25.18 o 17 7 1 0.18 31.00 25.47 o 19 7 1 0.77 -26.18 37.59 o -18 8 1 56.29 89.73 31.95 o -16 8 1 262.90 247.71 35.99 o -14 8 1 14.50 53.62 28.04 o -12 8 1 387.91 299.17 29.61 o -10 8 1 384.65 369.58 31.01 o -8 8 1 911.96 895.72 46.39 o -6 8 1 1726.54 1723.68 55.69 o -4 8 1 343.72 361.01 23.14 o -2 8 1 626.30 576.01 36.43 o 0 8 1 46.55 98.63 20.29 o 2 8 1 1509.01 1542.78 43.86 o 4 8 1 305.99 320.34 26.56 o 6 8 1 61.59 51.52 21.61 o 8 8 1 384.29 318.63 30.11 o 10 8 1 1820.62 1574.37 75.07 o 12 8 1 491.30 490.05 45.86 o 14 8 1 7.91 39.31 27.03 o 16 8 1 307.68 330.99 33.22 o 18 8 1 0.51 38.19 30.05 o -17 9 1 20.00 29.99 33.74 o -15 9 1 0.26 88.80 32.49 o -13 9 1 57.17 83.63 27.92 o -11 9 1 634.41 658.29 47.17 o -9 9 1 1182.26 1179.79 50.19 o -7 9 1 1237.18 1162.96 54.76 o -5 9 1 318.07 399.49 30.94 o -3 9 1 378.72 375.23 47.31 o -1 9 1 442.56 417.82 39.46 o 1 9 1 19.66 43.83 18.11 o 3 9 1 197.89 192.83 25.07 o 5 9 1 13.49 38.73 21.97 o 7 9 1 944.73 1018.63 47.59 o 9 9 1 332.96 373.48 33.61 o 11 9 1 507.84 450.91 36.71 o 13 9 1 354.92 387.59 42.82 o 15 9 1 815.03 884.47 53.83 o 17 9 1 307.90 324.91 41.87 o -14 10 1 102.63 135.32 34.19 o -12 10 1 195.34 173.85 34.11 o -10 10 1 55.52 38.47 24.57 o -8 10 1 390.32 400.08 48.82 o -6 10 1 13.88 103.63 25.01 o -4 10 1 485.11 503.31 37.49 o -2 10 1 66.72 84.56 32.82 o 0 10 1 399.78 413.34 28.69 o 2 10 1 535.34 491.64 34.82 o 4 10 1 62.42 95.83 23.75 o 6 10 1 42.29 96.21 26.28 o 8 10 1 338.99 364.70 33.83 o 10 10 1 54.76 50.95 29.29 o 12 10 1 107.30 146.29 41.16 o 14 10 1 21.74 51.11 31.69 o -13 11 1 161.79 235.69 43.50 o -11 11 1 60.50 94.63 35.16 o -9 11 1 27.13 53.35 26.14 o -7 11 1 659.88 709.83 51.15 o -5 11 1 1241.22 1217.56 61.92 o -3 11 1 786.47 717.64 104.98 o -1 11 1 128.02 146.86 24.49 o 1 11 1 1.90 48.79 21.43 o 3 11 1 193.11 241.28 27.57 o 5 11 1 305.30 408.05 39.87 o 7 11 1 176.69 216.28 32.67 o 9 11 1 283.01 299.80 39.59 o 11 11 1 674.00 713.91 63.91 o 13 11 1 570.84 563.19 49.68 o -10 12 1 99.93 163.27 61.97 o -8 12 1 113.87 150.13 37.07 o -6 12 1 0.78 45.84 56.20 o -4 12 1 231.12 268.30 35.15 o -2 12 1 140.36 145.96 61.27 o 0 12 1 4.92 75.41 36.84 o 2 12 1 2.59 67.70 22.79 o 4 12 1 0.35 97.22 26.97 o 6 12 1 10.26 84.85 88.27 o 8 12 1 61.01 120.14 38.81 o 10 12 1 7.35 40.41 32.10 o -5 13 1 3.37 102.11 53.30 o -3 13 1 0.49 33.00 104.54 o -1 13 1 24.76 -23.94 47.87 o 1 13 1 0.02 60.62 28.60 o 3 13 1 170.20 221.09 29.47 o 5 13 1 25.67 53.48 49.63 o -22 0 2 175.68 180.03 49.48 o -20 0 2 1501.11 1537.97 92.22 o -18 0 2 3404.76 3130.07 98.01 o -16 0 2 3388.90 3424.39 102.29 o -14 0 2 139.39 261.71 29.24 o -12 0 2 8133.18 9012.56 160.71 o -10 0 2 33158.05 35183.51 480.93 o -8 0 2 39944.84 43616.78 576.23 o -6 0 2 14441.72 15548.03 219.10 o -4 0 2 28868.52 32496.80 422.45 o -2 0 2 8554.52 9776.67 133.70 o 0 0 2 34435.56 36460.04 847.34 o 2 0 2 212.54 170.05 9.20 o 4 0 2 22623.24 24694.06 327.34 o 6 0 2 151840.47 171924.45 2156.71 o 8 0 2 34669.81 37199.40 488.41 o 10 0 2 712.86 790.58 27.98 o 12 0 2 2431.72 2346.24 69.78 o 14 0 2 2746.01 2554.15 96.98 o 16 0 2 5057.39 4320.90 320.16 o 18 0 2 1276.30 1164.81 61.46 o 20 0 2 3375.45 2779.73 96.98 o 22 0 2 2298.20 2012.81 112.36 o -23 1 2 275.45 363.11 36.10 o -21 1 2 173.24 173.83 30.87 o -19 1 2 19.25 49.81 36.79 o -17 1 2 147.98 208.96 22.95 o -15 1 2 138.71 117.66 18.87 o -13 1 2 953.11 929.28 31.33 o -11 1 2 1908.00 1955.32 41.44 o -9 1 2 1246.22 1217.69 111.15 o -7 1 2 12390.34 14036.70 143.26 o -5 1 2 1068.82 1090.27 21.75 o -3 1 2 457.43 543.12 14.88 o -1 1 2 386.12 576.48 14.05 o 1 1 2 31.98 58.62 3.91 o 3 1 2 10464.52 11049.16 114.84 o 5 1 2 7240.03 8173.54 88.78 o 7 1 2 525.16 617.15 19.34 o 9 1 2 3296.75 3347.52 53.28 o 11 1 2 1804.56 1889.95 37.17 o 13 1 2 135.10 200.51 17.24 o 15 1 2 1.22 32.54 15.06 o 17 1 2 1058.81 953.92 38.05 o 19 1 2 180.86 190.37 28.97 o 21 1 2 232.95 216.03 30.56 o 23 1 2 49.81 73.50 33.83 o -22 2 2 135.54 163.35 29.94 o -20 2 2 94.45 117.69 25.81 o -18 2 2 196.03 221.20 27.67 o -16 2 2 96.84 82.30 19.78 o -14 2 2 1313.97 1178.43 36.41 o -12 2 2 1147.18 1144.43 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