#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016528.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_2016528_Fobs loop_ _publ_author_name 'Stockmann, Susanne' 'Bruce, Jocelyn' 'Miller, Jorn' 'Koch, Klaus R.' _publ_section_title ; Bipodal 1,1'-acyl-3,3,3',3'-tetraalkylbis(thiourea) ligands with flexible C~3~, C~4~ and C~6~ spacer groups ; _journal_coeditor_code TR3036 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o166 _journal_page_last o170 _journal_volume 64 _journal_year 2008 _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 93.026 _cell_angle_gamma 90.000 _cell_length_a 7.1475 _cell_length_b 27.9986 _cell_length_c 9.3870 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file tr3036Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.27 _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 0 686.15 674.92 25.75 o 4 0 0 183.47 181.71 18.01 o 6 0 0 3906.50 3487.53 114.31 o 8 0 0 187.99 311.43 58.46 o 1 1 0 1487.15 1708.04 33.78 o 2 1 0 597.94 648.87 17.71 o 3 1 0 180.15 174.52 10.65 o 4 1 0 177.97 173.66 12.44 o 5 1 0 120.76 99.80 11.51 o 6 1 0 1558.07 1288.13 50.95 o 7 1 0 157.99 179.43 30.21 o 8 1 0 17.66 22.63 21.69 o 0 2 0 16.84 3.10 3.37 o 2 2 0 174.31 149.04 13.73 o 3 2 0 4043.63 4166.12 83.70 o 4 2 0 2552.01 2510.72 75.52 o 5 2 0 611.19 674.90 25.38 o 6 2 0 0.34 -2.07 8.79 o 7 2 0 34.08 41.87 20.03 o 8 2 0 31.63 18.40 20.96 o 1 3 0 821.31 893.68 25.59 o 2 3 0 2838.08 2900.40 58.37 o 3 3 0 3656.76 3903.37 96.21 o 4 3 0 1606.18 1664.94 41.39 o 5 3 0 1126.93 989.01 38.69 o 6 3 0 2.07 7.99 10.37 o 7 3 0 54.84 48.05 19.63 o 8 3 0 509.03 490.63 49.68 o 0 4 0 9432.36 10944.06 399.80 o 1 4 0 16480.58 17681.16 364.22 o 2 4 0 5446.11 5752.22 109.31 o 3 4 0 6.37 11.38 6.11 o 4 4 0 2301.64 2292.63 63.56 o 5 4 0 340.00 389.74 19.36 o 6 4 0 0.99 -2.50 9.23 o 7 4 0 150.47 157.35 22.32 o 8 4 0 12.06 19.71 22.50 o 1 5 0 1795.57 1757.99 36.35 o 2 5 0 182.55 190.85 8.60 o 3 5 0 5673.04 5767.38 112.60 o 4 5 0 739.79 770.06 29.54 o 5 5 0 1614.38 1545.39 51.04 o 6 5 0 1105.12 1030.64 43.57 o 7 5 0 180.86 219.81 24.63 o 8 5 0 0.37 20.56 22.02 o 0 6 0 5425.75 6515.34 244.18 o 1 6 0 10944.05 11828.59 215.80 o 2 6 0 981.53 965.24 22.09 o 3 6 0 680.93 730.19 25.80 o 4 6 0 629.92 604.77 21.31 o 5 6 0 2054.80 1789.99 56.93 o 6 6 0 407.11 341.25 27.25 o 7 6 0 161.34 141.69 21.07 o 8 6 0 62.48 30.06 22.13 o 1 7 0 1062.77 1055.39 28.64 o 2 7 0 365.08 378.62 15.32 o 3 7 0 806.87 727.15 21.64 o 4 7 0 3077.95 3151.25 68.70 o 5 7 0 2515.71 2161.36 147.92 o 6 7 0 1.42 0.25 10.30 o 7 7 0 135.99 146.59 21.32 o 8 7 0 99.50 50.69 23.61 o 0 8 0 0.87 4.47 8.28 o 1 8 0 1706.32 1426.86 33.04 o 2 8 0 203.67 253.81 18.53 o 3 8 0 148.79 161.41 8.85 o 4 8 0 220.84 237.42 19.13 o 5 8 0 730.36 659.18 51.03 o 6 8 0 516.79 574.51 34.30 o 7 8 0 202.14 234.96 26.00 o 8 8 0 423.83 425.95 49.31 o 1 9 0 1929.79 1869.31 39.86 o 2 9 0 25.63 33.12 5.84 o 3 9 0 43.57 50.82 9.58 o 4 9 0 29.77 26.77 12.03 o 5 9 0 974.04 906.07 37.88 o 6 9 0 116.47 132.98 18.71 o 7 9 0 219.83 218.58 36.34 o 8 9 0 450.36 478.33 38.67 o 0 10 0 877.75 1027.74 52.31 o 1 10 0 1006.29 1034.41 27.42 o 2 10 0 5769.37 5940.64 102.22 o 3 10 0 3089.88 3202.64 82.09 o 4 10 0 292.51 307.32 26.90 o 5 10 0 179.58 196.99 20.86 o 6 10 0 0.00 5.13 10.92 o 7 10 0 297.46 290.54 30.82 o 8 10 0 0.41 14.96 16.77 o 1 11 0 6556.50 7025.32 133.35 o 2 11 0 135.98 146.34 11.96 o 3 11 0 1816.73 1824.00 42.79 o 4 11 0 145.91 148.61 16.49 o 5 11 0 312.67 329.73 40.93 o 6 11 0 117.44 152.50 20.49 o 7 11 0 1600.11 1496.95 88.80 o 8 11 0 78.64 85.17 30.37 o 0 12 0 4777.60 5271.95 208.37 o 1 12 0 5368.90 6030.10 116.47 o 2 12 0 223.94 217.81 12.95 o 3 12 0 173.10 207.98 11.47 o 4 12 0 527.93 574.24 42.40 o 5 12 0 93.25 105.79 16.81 o 6 12 0 361.90 291.04 27.48 o 7 12 0 17.87 30.37 15.72 o 8 12 0 109.38 153.39 49.09 o 1 13 0 941.93 955.17 25.82 o 2 13 0 687.52 672.01 27.99 o 3 13 0 501.74 481.73 28.04 o 4 13 0 33.17 11.79 9.44 o 5 13 0 350.57 341.33 26.93 o 6 13 0 113.68 138.00 20.20 o 7 13 0 267.87 285.36 29.40 o 8 13 0 607.56 553.54 53.24 o 0 14 0 2147.55 2302.16 103.97 o 1 14 0 264.87 247.53 12.83 o 2 14 0 5750.44 5677.28 131.08 o 3 14 0 52.62 59.21 14.74 o 4 14 0 1541.94 1534.29 63.01 o 5 14 0 121.11 125.17 18.95 o 6 14 0 0.47 -3.58 12.26 o 7 14 0 40.30 45.95 16.89 o 8 14 0 895.31 925.26 66.30 o 1 15 0 438.09 496.73 26.43 o 2 15 0 75.80 90.75 10.20 o 3 15 0 1264.17 1219.30 73.61 o 4 15 0 99.44 95.60 16.61 o 5 15 0 77.26 71.22 16.06 o 6 15 0 74.65 67.66 17.45 o 7 15 0 197.01 221.70 27.75 o 0 16 0 9.27 13.52 13.50 o 1 16 0 1835.01 1914.62 45.44 o 2 16 0 743.46 685.09 26.28 o 3 16 0 505.26 536.68 36.68 o 4 16 0 3822.91 3754.65 182.78 o 5 16 0 158.94 168.61 21.72 o 6 16 0 32.64 29.27 15.20 o 7 16 0 2.96 8.29 15.93 o 1 17 0 1405.14 1402.34 36.55 o 2 17 0 453.52 446.67 32.31 o 3 17 0 53.82 66.37 17.13 o 4 17 0 12.86 6.18 11.16 o 5 17 0 202.96 185.33 22.80 o 6 17 0 185.21 178.81 24.04 o 7 17 0 1017.65 1100.82 59.82 o 0 18 0 307.46 285.31 33.20 o 1 18 0 1428.32 1508.54 39.22 o 2 18 0 4214.56 3538.61 177.22 o 3 18 0 103.67 97.11 19.84 o 4 18 0 0.24 6.93 20.59 o 5 18 0 674.61 630.09 38.70 o 6 18 0 128.94 122.54 21.63 o 7 18 0 8.41 19.78 18.28 o 1 19 0 600.99 666.65 24.21 o 2 19 0 71.86 83.75 36.02 o 3 19 0 102.77 130.17 33.30 o 4 19 0 902.12 922.71 61.77 o 5 19 0 1272.14 1180.95 50.46 o 6 19 0 53.05 72.75 19.37 o 7 19 0 10.43 17.77 18.56 o 0 20 0 226.18 196.12 30.66 o 1 20 0 1040.94 1000.64 30.83 o 2 20 0 907.38 878.71 45.68 o 3 20 0 294.06 304.67 53.91 o 4 20 0 1501.98 1280.35 63.96 o 5 20 0 439.47 432.75 43.08 o 6 20 0 113.02 136.12 23.35 o 7 20 0 40.08 80.08 26.42 o 1 21 0 838.76 905.69 29.57 o 2 21 0 3454.42 3448.96 116.39 o 3 21 0 3.36 16.79 14.83 o 4 21 0 2.85 0.80 16.86 o 5 21 0 375.93 426.61 42.66 o 6 21 0 176.42 205.07 34.34 o 1 22 0 27.72 46.57 16.20 o 2 22 0 480.95 469.19 38.47 o 3 22 0 271.54 299.69 33.47 o 4 22 0 260.88 298.81 35.86 o 5 22 0 20.99 17.00 17.88 o 6 22 0 1.67 -2.65 18.17 o 1 23 0 41.75 28.03 15.14 o 2 23 0 153.89 156.66 26.61 o 3 23 0 1223.80 1217.80 61.63 o 4 23 0 29.98 36.23 18.03 o 5 23 0 222.11 219.01 70.82 o 6 23 0 934.44 1099.80 72.66 o 0 24 0 1342.19 1409.39 58.39 o 1 24 0 0.12 -11.20 14.51 o 2 24 0 301.05 265.67 37.85 o 3 24 0 189.50 179.21 28.35 o 4 24 0 101.40 181.41 30.78 o 5 24 0 215.88 205.00 61.67 o 6 24 0 11.82 7.82 19.92 o 1 25 0 2303.52 2185.43 85.22 o 2 25 0 59.11 109.57 23.07 o 3 25 0 10.08 -15.40 15.40 o 4 25 0 8.27 14.51 17.74 o 5 25 0 378.56 509.35 50.71 o 6 25 0 223.04 215.76 38.21 o 0 26 0 567.61 506.79 82.59 o 1 26 0 111.34 136.18 23.66 o 2 26 0 1137.22 1150.76 60.07 o 3 26 0 68.39 49.81 21.41 o 4 26 0 21.88 52.81 23.77 o 5 26 0 3.12 -2.61 19.96 o 1 27 0 66.18 61.39 28.85 o 2 27 0 37.49 39.17 19.02 o 3 27 0 643.96 621.35 51.22 o 4 27 0 111.93 154.48 66.81 o 5 27 0 34.67 53.62 27.30 o 1 28 0 11.11 -14.72 21.97 o 2 28 0 684.04 585.57 47.42 o 3 28 0 183.21 140.17 28.28 o 4 28 0 434.00 394.64 46.38 o 5 28 0 133.14 80.67 33.92 o 1 29 0 244.38 220.99 32.67 o 2 29 0 275.23 311.93 37.77 o 3 29 0 41.02 72.77 24.12 o 4 29 0 0.04 17.85 22.96 o 0 30 0 816.75 969.38 81.82 o 1 30 0 756.34 699.47 69.92 o 2 30 0 177.65 259.97 50.29 o 3 30 0 11.62 62.68 23.90 o 4 30 0 213.06 226.03 66.91 o 1 31 0 163.64 303.23 51.63 o 2 31 0 172.88 224.52 28.06 o 3 31 0 331.76 354.76 43.61 o 0 32 0 78.12 100.16 36.05 o 1 32 0 0.17 32.76 31.07 o 2 32 0 26.41 25.71 18.05 o 3 32 0 116.97 187.11 51.58 o 1 33 0 0.38 19.41 29.42 o 2 33 0 137.85 119.01 24.86 o 1 34 0 21.69 41.43 33.98 o -7 0 1 215.06 298.47 53.95 o -5 0 1 308.58 249.20 25.05 o -3 0 1 101.36 133.90 13.60 o -1 0 1 10805.28 12028.03 250.52 o 1 0 1 1095.00 1063.73 32.75 o 3 0 1 4521.00 4498.66 127.02 o 5 0 1 976.19 937.87 100.99 o 7 0 1 4.00 21.73 26.29 o -8 1 1 41.38 46.34 31.14 o -7 1 1 0.13 12.98 17.29 o -6 1 1 7.99 -0.66 11.27 o -5 1 1 3.09 8.40 6.54 o -4 1 1 1705.13 1681.51 41.74 o -3 1 1 470.59 417.91 13.72 o -2 1 1 653.40 657.41 15.57 o -1 1 1 3910.77 4382.03 61.82 o 0 1 1 2694.50 2975.70 65.43 o 1 1 1 3172.19 3385.25 74.04 o 2 1 1 5.85 16.66 4.87 o 3 1 1 1527.45 1514.27 69.87 o 4 1 1 2489.24 2423.41 55.77 o 5 1 1 57.95 70.11 10.19 o 6 1 1 996.15 912.05 38.95 o 7 1 1 976.06 893.93 57.39 o 8 1 1 31.03 19.83 22.05 o -8 2 1 772.02 719.13 105.78 o -7 2 1 2.71 21.41 18.43 o -6 2 1 79.46 91.87 19.71 o -5 2 1 38.76 42.30 9.83 o -4 2 1 1035.16 984.59 24.18 o -3 2 1 748.70 723.49 22.25 o -2 2 1 21102.79 23677.27 346.92 o -1 2 1 2046.97 2189.58 32.49 o 0 2 1 597.32 616.61 25.18 o 1 2 1 176.21 186.53 6.76 o 2 2 1 518.84 549.20 16.58 o 3 2 1 2698.43 2870.86 61.05 o 4 2 1 310.10 290.05 15.75 o 5 2 1 4.31 13.76 6.81 o 6 2 1 838.38 821.09 38.11 o 7 2 1 18.04 7.05 21.99 o 8 2 1 179.32 187.15 34.30 o -8 3 1 286.60 326.02 41.36 o -7 3 1 64.63 60.83 21.79 o -6 3 1 0.18 16.58 10.18 o -5 3 1 1100.58 1122.93 33.84 o -4 3 1 6355.62 6478.54 113.04 o -3 3 1 29.93 43.96 5.18 o -2 3 1 1675.86 1735.72 29.44 o -1 3 1 7304.87 7934.51 130.11 o 0 3 1 74.10 71.86 7.19 o 1 3 1 6136.13 6571.44 121.80 o 2 3 1 1784.07 1882.11 40.77 o 3 3 1 4544.61 4953.32 98.38 o 4 3 1 1613.70 1585.64 40.45 o 5 3 1 6.65 11.45 11.66 o 6 3 1 67.16 41.63 12.77 o 7 3 1 52.15 92.92 32.49 o 8 3 1 211.95 274.38 39.44 o -8 4 1 151.03 162.40 31.69 o -7 4 1 452.34 428.99 43.15 o -6 4 1 74.36 77.96 14.71 o -5 4 1 104.74 92.22 14.56 o -4 4 1 713.29 674.24 25.29 o -3 4 1 7549.32 8294.96 183.70 o -2 4 1 1544.83 1738.43 37.83 o -1 4 1 2544.11 2773.39 61.99 o 0 4 1 9437.52 10360.47 188.27 o 1 4 1 0.46 -0.62 2.92 o 2 4 1 8449.68 9508.65 176.52 o 3 4 1 1530.63 1538.72 50.10 o 4 4 1 69.79 67.87 8.82 o 5 4 1 16.59 23.44 8.96 o 6 4 1 508.99 501.77 31.70 o 7 4 1 213.31 195.05 23.90 o 8 4 1 711.80 754.53 58.42 o -8 5 1 97.22 117.45 29.48 o -7 5 1 540.96 475.96 34.02 o -6 5 1 1234.74 1056.56 47.82 o -5 5 1 110.51 121.81 15.49 o -4 5 1 44.70 59.79 7.60 o -3 5 1 2829.94 2893.62 53.47 o -2 5 1 121.45 125.79 10.65 o -1 5 1 6567.95 6881.65 127.80 o 0 5 1 193.37 204.67 13.93 o 1 5 1 7188.45 8083.43 133.08 o 2 5 1 2.99 4.59 3.55 o 3 5 1 2736.31 2715.43 58.63 o 4 5 1 98.58 86.99 9.45 o 5 5 1 594.01 577.08 23.73 o 6 5 1 437.79 396.82 29.10 o 7 5 1 645.83 659.17 39.44 o 8 5 1 28.27 50.56 24.43 o -8 6 1 73.66 118.80 30.53 o -7 6 1 37.78 18.17 17.13 o -6 6 1 24.66 24.29 12.32 o -5 6 1 424.04 399.65 26.22 o -4 6 1 16.16 16.57 7.90 o -3 6 1 402.16 442.91 15.99 o -2 6 1 745.39 707.90 34.56 o -1 6 1 11.04 7.39 3.60 o 0 6 1 13004.08 14137.13 257.01 o 1 6 1 1181.35 1111.77 22.99 o 2 6 1 3057.29 3315.42 59.13 o 3 6 1 296.60 332.52 21.44 o 4 6 1 1722.82 1529.50 67.61 o 5 6 1 69.21 97.70 14.54 o 6 6 1 28.04 35.93 13.23 o 7 6 1 120.29 134.81 20.48 o 8 6 1 2.95 32.86 27.84 o -8 7 1 174.22 217.38 37.06 o -7 7 1 667.18 594.52 57.29 o -6 7 1 284.29 263.11 44.54 o -5 7 1 342.68 276.82 29.35 o -4 7 1 278.27 336.24 22.18 o -3 7 1 8835.06 9502.05 209.97 o -2 7 1 1467.62 1361.86 39.05 o -1 7 1 17611.48 20048.11 419.79 o 0 7 1 2757.64 2871.36 66.50 o 1 7 1 9096.93 9618.15 178.39 o 2 7 1 1440.89 1699.44 33.77 o 3 7 1 4546.02 4696.08 94.61 o 4 7 1 232.09 185.67 15.59 o 5 7 1 2198.28 2068.38 63.20 o 6 7 1 249.04 232.77 23.12 o 7 7 1 2.57 5.24 13.20 o 8 7 1 416.03 453.66 47.85 o -8 8 1 640.37 591.95 66.87 o -7 8 1 846.77 738.04 49.72 o -6 8 1 177.33 154.02 28.83 o -5 8 1 513.98 496.07 29.85 o -4 8 1 1341.57 1373.32 70.60 o -3 8 1 642.63 683.86 27.12 o -2 8 1 723.25 688.03 25.00 o -1 8 1 1224.76 1278.98 62.63 o 0 8 1 165.90 217.10 12.94 o 1 8 1 1797.24 1964.10 42.55 o 2 8 1 61.62 32.94 9.12 o 3 8 1 62.39 72.28 11.16 o 4 8 1 75.86 82.96 28.90 o 5 8 1 517.24 473.73 28.77 o 6 8 1 128.63 120.27 18.06 o 7 8 1 0.29 18.77 14.63 o 8 8 1 21.58 33.06 22.43 o -8 9 1 158.16 176.75 33.79 o -7 9 1 24.57 6.85 13.55 o -6 9 1 751.05 665.33 37.51 o -5 9 1 1734.64 1592.17 62.81 o -4 9 1 52.19 65.19 11.43 o -3 9 1 165.74 183.06 22.36 o -2 9 1 282.79 299.27 17.37 o -1 9 1 3686.68 3864.73 100.03 o 0 9 1 4393.34 4515.76 101.96 o 1 9 1 1852.05 1910.92 42.30 o 2 9 1 634.62 601.68 16.23 o 3 9 1 1260.14 1338.24 29.39 o 4 9 1 198.46 212.22 18.88 o 5 9 1 2502.21 2265.09 81.07 o 6 9 1 170.10 152.77 20.34 o 7 9 1 3.68 -6.32 12.44 o 8 9 1 48.46 41.47 19.14 o -8 10 1 11.00 23.62 19.01 o -7 10 1 141.60 179.03 24.03 o -6 10 1 227.48 190.17 21.76 o -5 10 1 0.51 10.79 10.40 o -4 10 1 1672.03 1551.63 50.37 o -3 10 1 264.12 317.04 20.60 o -2 10 1 0.03 -0.48 5.71 o -1 10 1 5552.19 6025.48 213.87 o 0 10 1 2792.91 3196.29 75.65 o 1 10 1 3158.12 3425.70 70.13 o 2 10 1 108.91 164.81 10.22 o 3 10 1 390.86 377.09 13.21 o 4 10 1 1704.88 1541.36 72.33 o 5 10 1 13.36 25.66 11.19 o 6 10 1 351.84 357.94 29.08 o 7 10 1 253.74 216.66 30.82 o 8 10 1 577.63 691.08 62.20 o -8 11 1 25.47 41.00 18.80 o -7 11 1 0.62 0.32 13.71 o -6 11 1 260.58 307.66 28.29 o -5 11 1 501.19 428.89 29.53 o -4 11 1 1.81 6.48 8.64 o -3 11 1 295.42 278.22 29.66 o -2 11 1 5213.75 5783.01 163.79 o -1 11 1 4221.26 4521.34 103.71 o 0 11 1 141.06 137.09 11.30 o 1 11 1 3496.58 3766.01 76.98 o 2 11 1 102.45 104.01 7.83 o 3 11 1 79.65 104.96 7.38 o 4 11 1 1081.05 981.08 37.92 o 5 11 1 37.70 83.39 25.04 o 6 11 1 403.78 329.79 28.26 o 7 11 1 214.00 188.79 24.49 o 8 11 1 42.69 33.19 19.26 o -8 12 1 48.70 70.94 38.64 o -7 12 1 1.64 -11.97 11.97 o -6 12 1 214.93 240.40 25.36 o -5 12 1 422.73 461.81 30.70 o -4 12 1 1384.81 1411.96 67.56 o -3 12 1 106.00 122.96 14.49 o -2 12 1 242.93 254.48 9.42 o -1 12 1 118.39 98.33 9.79 o 0 12 1 18.99 3.34 5.79 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