#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016530.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_2016530_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.164 _cell_angle_beta 97.767 _cell_angle_gamma 92.111 _cell_length_a 9.3206 _cell_length_b 10.6717 _cell_length_c 15.5370 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file tr3036IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' xm in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 135.41 _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 0 149.25 133.93 13.85 o 2 0 0 12646.32 13338.51 387.24 o 3 0 0 65.89 61.90 8.33 o 4 0 0 1033.73 1042.87 31.34 o 5 0 0 334.08 378.19 20.04 o 6 0 0 260.62 265.16 32.87 o 7 0 0 121.25 174.89 45.83 o 8 0 0 139.67 183.78 50.76 o 9 0 0 3.22 -2.44 24.66 o 10 0 0 6.72 38.12 76.87 o 11 0 0 7.34 46.21 82.19 o -11 1 0 413.41 372.16 84.36 o -10 1 0 17.25 42.32 38.04 o -9 1 0 915.98 968.23 98.02 o -8 1 0 2.08 22.02 26.16 o -7 1 0 46.46 47.11 20.32 o -6 1 0 937.26 959.93 37.10 o -5 1 0 4974.12 5302.01 197.45 o -4 1 0 2033.84 2159.75 82.79 o -3 1 0 1967.62 2065.08 53.81 o -2 1 0 1140.12 1094.08 34.21 o -1 1 0 4692.05 4947.59 50.22 o 0 1 0 3626.17 3789.06 40.81 o 1 1 0 3161.23 3236.54 89.41 o 2 1 0 7215.56 7246.67 84.12 o 3 1 0 845.10 799.06 39.10 o 4 1 0 976.57 988.42 44.22 o 5 1 0 2082.79 1938.57 97.61 o 6 1 0 633.92 578.10 64.48 o 8 1 0 90.31 11.68 44.92 o 9 1 0 777.92 786.34 105.31 o 10 1 0 212.09 260.60 79.64 o 11 1 0 155.14 103.07 72.51 o -11 2 0 4.36 23.17 36.59 o -10 2 0 180.83 210.41 66.01 o -9 2 0 125.50 74.79 38.81 o -8 2 0 198.76 230.67 39.54 o -7 2 0 41.82 51.24 19.78 o -6 2 0 5.68 6.15 9.09 o -5 2 0 2930.31 3045.83 112.92 o -4 2 0 417.92 423.84 27.99 o -3 2 0 483.32 475.82 22.57 o -2 2 0 69.16 67.61 9.94 o -1 2 0 4258.66 4366.11 60.37 o 0 2 0 222.05 224.37 10.25 o 1 2 0 4414.04 4232.88 107.23 o 2 2 0 2117.14 2061.21 40.43 o 3 2 0 980.10 934.03 58.11 o 4 2 0 2322.63 2411.14 101.36 o 5 2 0 671.14 680.18 62.01 o 6 2 0 293.27 268.22 48.82 o 7 2 0 158.91 176.73 46.43 o 8 2 0 1223.01 1273.09 107.37 o 9 2 0 0.06 -16.70 31.43 o 10 2 0 26.83 38.15 46.68 o 11 2 0 47.84 56.99 57.65 o -11 3 0 129.90 156.08 61.30 o -10 3 0 99.60 147.08 52.77 o -9 3 0 4.07 7.95 27.34 o -8 3 0 46.66 39.26 27.37 o -7 3 0 758.92 764.46 40.72 o -6 3 0 667.98 595.34 37.12 o -5 3 0 1227.75 1245.32 50.91 o -4 3 0 565.26 583.70 38.77 o -3 3 0 192.43 243.54 19.21 o -2 3 0 16.67 21.51 8.33 o -1 3 0 1597.37 1568.30 32.78 o 0 3 0 722.22 704.86 22.20 o 1 3 0 3088.37 3107.24 124.55 o 2 3 0 120.57 129.61 16.09 o 3 3 0 1177.69 1167.36 37.41 o 4 3 0 2289.72 2454.36 108.22 o 5 3 0 858.50 872.98 71.61 o 6 3 0 1.94 20.35 19.97 o 7 3 0 21.02 34.47 23.48 o 8 3 0 269.04 286.21 63.57 o 9 3 0 167.83 157.01 56.61 o 10 3 0 268.83 201.85 65.41 o -11 4 0 11.58 17.85 37.33 o -10 4 0 224.26 270.63 71.11 o -9 4 0 0.66 5.62 25.51 o -8 4 0 69.72 84.06 28.09 o -7 4 0 283.31 342.05 32.45 o -6 4 0 289.36 268.61 27.41 o -5 4 0 262.88 262.74 25.14 o -4 4 0 117.32 108.63 16.96 o -3 4 0 1529.95 1457.39 43.36 o -2 4 0 24.42 28.95 9.44 o -1 4 0 1561.67 1458.60 34.93 o 0 4 0 1023.26 1082.79 82.91 o 1 4 0 70.14 101.24 11.56 o 2 4 0 126.69 164.12 15.13 o 3 4 0 1413.37 1290.51 78.14 o 4 4 0 959.26 945.30 41.96 o 5 4 0 728.40 654.62 64.89 o 6 4 0 93.26 109.59 36.61 o 7 4 0 88.57 77.97 35.41 o 8 4 0 330.81 314.73 65.05 o 9 4 0 13.44 19.99 31.95 o 10 4 0 259.74 207.50 67.58 o -10 5 0 21.50 24.33 35.38 o -9 5 0 11.92 17.15 20.83 o -8 5 0 84.33 91.73 29.26 o -7 5 0 118.85 150.27 24.81 o -6 5 0 232.61 235.49 27.59 o -5 5 0 552.30 581.53 34.93 o -4 5 0 899.37 854.46 38.83 o -3 5 0 1462.31 1544.99 47.26 o -2 5 0 2.71 10.85 8.26 o -1 5 0 2129.83 2130.20 45.31 o 0 5 0 1178.96 1147.31 48.69 o 1 5 0 79.22 99.97 12.54 o 2 5 0 393.86 370.45 22.29 o 3 5 0 1156.70 1096.19 37.76 o 4 5 0 195.50 198.79 25.64 o 5 5 0 180.52 151.80 41.36 o 6 5 0 587.61 528.63 72.35 o 7 5 0 15.08 27.84 25.67 o 8 5 0 156.55 200.54 58.64 o 9 5 0 51.86 71.99 40.48 o 10 5 0 79.27 71.00 43.47 o -10 6 0 26.44 81.97 45.75 o -9 6 0 953.60 842.14 69.65 o -8 6 0 14.44 34.07 17.01 o -7 6 0 27.82 23.78 14.24 o -6 6 0 298.06 312.41 31.94 o -5 6 0 12.43 10.19 11.15 o -4 6 0 556.53 485.45 31.56 o -3 6 0 186.29 186.48 21.39 o -2 6 0 203.62 178.82 21.89 o -1 6 0 14.56 8.81 8.12 o 0 6 0 0.02 3.87 7.47 o 1 6 0 2290.17 2322.01 93.24 o 2 6 0 23.31 33.51 10.62 o 3 6 0 440.65 462.73 27.57 o 4 6 0 170.10 228.79 29.33 o 5 6 0 650.60 563.57 67.96 o 6 6 0 940.52 846.32 86.83 o 7 6 0 227.49 239.12 58.44 o 8 6 0 0.06 -10.61 21.47 o 9 6 0 160.30 159.89 58.11 o -9 7 0 82.52 93.33 51.70 o -8 7 0 307.31 337.76 39.39 o -7 7 0 138.57 149.98 27.40 o -6 7 0 222.09 279.67 32.09 o -5 7 0 361.93 371.48 34.16 o -4 7 0 217.35 230.75 26.31 o -3 7 0 5.32 8.19 13.13 o -2 7 0 320.94 258.03 34.75 o -1 7 0 600.60 531.45 43.47 o 0 7 0 1214.87 1056.01 58.48 o 1 7 0 381.26 385.68 39.78 o 2 7 0 109.60 169.53 37.60 o 3 7 0 12.26 13.11 16.08 o 4 7 0 713.23 610.19 71.06 o 5 7 0 8.21 1.51 21.86 o 6 7 0 91.74 77.26 34.86 o 7 7 0 5.90 47.03 29.76 o 8 7 0 36.24 32.09 34.80 o 9 7 0 14.34 2.82 33.51 o -9 8 0 390.21 389.33 85.65 o -8 8 0 6.17 27.54 23.43 o -7 8 0 876.59 865.00 67.51 o -6 8 0 208.20 195.37 73.79 o -5 8 0 4.09 3.05 15.56 o -4 8 0 168.27 186.29 35.91 o -3 8 0 13.23 34.52 19.24 o -2 8 0 4.37 -6.35 11.35 o -1 8 0 567.43 506.61 46.67 o 0 8 0 139.72 114.67 27.79 o 1 8 0 73.49 56.99 22.97 o 2 8 0 1.76 4.02 13.24 o 3 8 0 15.80 47.41 20.68 o 4 8 0 80.71 101.94 40.59 o 5 8 0 208.35 278.07 63.65 o 6 8 0 16.99 28.69 28.63 o 7 8 0 10.90 0.11 28.63 o 8 8 0 10.50 26.27 32.83 o -8 9 0 0.55 13.63 21.73 o -7 9 0 5.81 -3.62 18.05 o -6 9 0 22.18 39.96 24.94 o -5 9 0 470.48 428.49 54.00 o -4 9 0 260.45 277.47 44.61 o -3 9 0 67.19 88.65 28.30 o -2 9 0 8.52 23.74 18.43 o -1 9 0 38.29 35.14 22.91 o 0 9 0 270.13 259.57 40.44 o 1 9 0 68.18 77.57 26.13 o 2 9 0 620.60 577.68 52.45 o 3 9 0 193.82 173.41 50.41 o 4 9 0 113.74 192.72 53.04 o 5 9 0 1.25 11.52 26.27 o 6 9 0 319.53 455.59 85.54 o 7 9 0 56.57 80.16 37.66 o -7 10 0 151.24 203.88 46.10 o -6 10 0 1.35 -16.59 17.53 o -5 10 0 449.93 437.20 58.04 o -4 10 0 25.06 19.56 20.12 o -3 10 0 60.84 107.44 32.22 o -2 10 0 20.26 8.20 18.65 o -1 10 0 854.03 876.05 65.93 o 0 10 0 137.87 131.06 32.25 o 1 10 0 1.31 7.90 17.63 o 2 10 0 461.62 457.31 53.04 o 3 10 0 101.96 86.03 40.75 o 4 10 0 295.67 294.85 70.26 o 5 10 0 135.97 117.11 47.01 o 6 10 0 10.49 45.39 37.98 o -6 11 0 261.11 353.67 58.82 o -5 11 0 118.47 146.87 40.10 o -4 11 0 92.39 132.07 36.84 o -3 11 0 281.54 280.63 51.00 o -2 11 0 111.46 128.21 36.49 o -1 11 0 85.37 57.56 26.99 o 0 11 0 5.74 43.19 24.24 o 1 11 0 121.01 115.01 33.04 o 2 11 0 1.90 2.95 23.68 o 3 11 0 388.78 398.85 79.29 o 4 11 0 457.67 441.66 86.86 o -4 12 0 133.37 154.14 40.65 o -3 12 0 77.35 88.07 33.28 o -2 12 0 200.52 228.63 50.62 o -1 12 0 4.46 2.61 21.26 o 0 12 0 84.05 46.72 28.42 o 1 12 0 382.47 421.47 59.37 o 2 12 0 1.44 23.86 30.72 o -3 -12 1 17.73 11.55 33.05 o -2 -12 1 2.67 21.31 29.18 o -1 -12 1 98.21 115.00 33.36 o 0 -12 1 21.61 25.04 23.01 o 1 -12 1 206.51 210.11 46.05 o 2 -12 1 60.24 59.09 29.43 o 3 -12 1 247.47 310.57 54.62 o 4 -12 1 3.10 36.16 24.77 o -5 -11 1 103.16 124.79 50.35 o -4 -11 1 628.65 637.23 97.58 o -3 -11 1 418.27 370.87 78.19 o -2 -11 1 500.71 511.56 59.09 o -1 -11 1 38.36 52.38 25.17 o 0 -11 1 34.69 39.70 42.03 o 1 -11 1 100.01 87.94 30.23 o 2 -11 1 587.03 654.69 67.61 o 3 -11 1 57.54 83.39 30.75 o 4 -11 1 0.10 -19.02 19.02 o 5 -11 1 67.77 72.78 37.92 o 6 -11 1 83.93 107.20 38.15 o -6 -10 1 23.44 33.62 31.13 o -5 -10 1 388.80 397.15 81.10 o -4 -10 1 16.07 34.91 28.63 o -3 -10 1 8.49 15.96 26.30 o -2 -10 1 26.14 45.07 22.22 o -1 -10 1 4.03 18.79 16.92 o 0 -10 1 923.69 838.22 63.33 o 1 -10 1 0.00 -0.41 16.54 o 2 -10 1 917.72 828.20 65.24 o 3 -10 1 0.93 14.92 19.40 o 4 -10 1 250.29 229.37 43.56 o 5 -10 1 275.40 267.73 52.08 o 6 -10 1 265.68 289.62 51.18 o 7 -10 1 76.50 87.65 33.57 o -7 -9 1 2.21 22.35 32.25 o -6 -9 1 26.69 69.41 37.98 o -5 -9 1 2.04 -3.32 23.59 o -4 -9 1 22.61 39.22 29.18 o -3 -9 1 43.07 29.95 26.66 o -2 -9 1 367.31 385.09 45.32 o -1 -9 1 22.26 40.17 20.32 o 0 -9 1 470.59 471.14 49.70 o 1 -9 1 261.00 244.00 39.49 o 2 -9 1 116.73 178.91 35.62 o 3 -9 1 66.77 86.94 27.97 o 4 -9 1 1270.81 1175.51 74.80 o 5 -9 1 0.54 -10.42 14.93 o 6 -9 1 384.38 376.24 53.04 o 7 -9 1 37.49 40.34 23.55 o 8 -9 1 4.90 4.16 21.37 o -8 -8 1 48.13 83.13 43.20 o -7 -8 1 30.15 44.81 33.32 o -6 -8 1 3.79 35.24 29.15 o -5 -8 1 92.01 70.79 36.34 o -4 -8 1 3.93 -8.01 17.91 o -3 -8 1 1246.69 1242.59 126.66 o -2 -8 1 49.37 54.61 23.37 o -1 -8 1 108.43 109.13 25.92 o 0 -8 1 261.31 288.49 37.68 o 1 -8 1 3225.99 2917.80 142.89 o 2 -8 1 665.62 643.57 50.61 o 3 -8 1 111.37 125.24 29.75 o 4 -8 1 0.54 -6.09 12.89 o 5 -8 1 9.22 -0.52 15.18 o 6 -8 1 81.66 83.06 31.33 o 7 -8 1 135.53 122.83 31.96 o 8 -8 1 445.58 461.96 46.48 o 9 -8 1 58.14 87.42 31.02 o -9 -7 1 55.30 82.91 46.27 o -8 -7 1 0.22 -22.46 24.38 o -7 -7 1 0.02 18.54 26.44 o -6 -7 1 14.24 23.78 25.97 o -5 -7 1 3.51 8.20 23.37 o -4 -7 1 1846.85 1782.38 116.48 o -3 -7 1 9.28 9.72 14.51 o -2 -7 1 145.90 109.90 25.46 o -1 -7 1 2536.87 2550.57 85.95 o 0 -7 1 762.53 749.67 48.75 o 1 -7 1 21.10 24.13 15.75 o 2 -7 1 698.60 646.02 37.86 o 3 -7 1 578.82 552.58 33.24 o 4 -7 1 84.03 102.63 20.37 o 5 -7 1 260.40 266.26 29.98 o 6 -7 1 630.54 641.62 43.15 o 7 -7 1 475.26 476.11 42.83 o 8 -7 1 332.12 369.09 40.79 o 9 -7 1 7.67 23.02 23.84 o -9 -6 1 0.03 4.66 28.88 o -8 -6 1 300.94 225.85 61.60 o -7 -6 1 0.63 4.14 22.19 o -6 -6 1 277.06 297.84 38.63 o -5 -6 1 136.29 162.80 28.41 o -4 -6 1 136.13 148.83 24.92 o -3 -6 1 98.94 113.10 17.31 o -2 -6 1 247.79 236.61 20.95 o -1 -6 1 2512.52 2504.83 116.01 o 0 -6 1 195.15 172.98 17.64 o 1 -6 1 35.90 56.23 12.57 o 2 -6 1 45.57 42.17 12.73 o 3 -6 1 229.26 224.09 23.24 o 4 -6 1 1097.07 1010.07 53.51 o 5 -6 1 1533.89 1444.08 71.45 o 6 -6 1 13.55 21.59 12.45 o 7 -6 1 3.80 18.89 12.37 o 8 -6 1 750.96 738.36 58.05 o 9 -6 1 130.37 136.37 38.05 o 10 -6 1 5.76 19.34 24.61 o -10 -5 1 315.42 382.12 85.35 o -9 -5 1 297.18 217.92 63.05 o -8 -5 1 176.13 177.63 53.81 o -7 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267.18 27.39 o 7 -4 1 555.94 559.58 39.28 o 8 -4 1 20.15 37.85 20.53 o 9 -4 1 21.83 22.30 21.35 o 10 -4 1 196.82 209.75 46.59 o -10 -3 1 13.20 17.39 35.52 o -9 -3 1 113.00 150.98 52.96 o -8 -3 1 1.07 12.12 22.87 o -7 -3 1 28.11 56.61 28.52 o -6 -3 1 62.68 59.65 27.97 o -5 -3 1 1658.26 1768.37 98.46 o -4 -3 1 13.67 20.16 16.89 o -3 -3 1 79.11 82.39 13.08 o -2 -3 1 610.56 627.50 28.31 o -1 -3 1 4.09 4.35 6.17 o 0 -3 1 2459.54 2408.32 64.18 o 1 -3 1 456.93 443.38 19.72 o 2 -3 1 352.57 351.81 19.68 o 3 -3 1 1199.47 1201.13 59.05 o 4 -3 1 17.26 25.74 9.91 o 5 -3 1 148.83 152.71 19.70 o 6 -3 1 576.14 578.73 33.76 o 7 -3 1 2359.28 2411.07 96.04 o 8 -3 1 61.82 67.62 25.61 o 9 -3 1 594.73 575.65 61.21 o 10 -3 1 23.01 14.70 31.57 o 11 -3 1 186.12 154.98 62.75 o -11 -2 1 20.85 43.11 53.21 o -10 -2 1 34.75 81.76 49.89 o -9 -2 1 283.26 257.11 64.09 o -8 -2 1 309.84 284.24 60.14 o -7 -2 1 21.54 25.51 25.53 o -6 -2 1 24.45 39.96 25.42 o -5 -2 1 2409.07 2465.41 110.96 o -4 -2 1 1137.97 1021.08 65.79 o 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