#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210740.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_2210740_Fobs loop_ _publ_author_name 'McKenzie, Jean M.' 'Koch, Klaus R.' _publ_section_title ; N-(4-Chlorobenzoyl)-N',N'-diethylthiourea ; _journal_coeditor_code OB2057 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4263 _journal_page_last o4264 _journal_volume 62 _journal_year 2006 _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 93.871 _cell_angle_gamma 90.000 _cell_length_a 6.9055 _cell_length_b 18.4825 _cell_length_c 10.0281 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7491 _[local]_cod_data_source_file ob2057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.12 _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 1 0 0 9730.97 11068.13 238.41 o 2 0 0 88.89 85.73 7.74 o 3 0 0 4134.57 4055.14 98.68 o 4 0 0 52.29 49.75 8.98 o 5 0 0 1583.62 1465.14 49.83 o 6 0 0 165.42 167.29 18.80 o 7 0 0 99.02 104.87 16.67 o 8 0 0 66.89 101.88 19.23 o 1 1 0 895.58 816.22 16.48 o 2 1 0 14876.26 16387.85 250.97 o 3 1 0 1332.07 1408.65 29.63 o 4 1 0 2.34 11.01 2.67 o 5 1 0 64.29 69.98 8.12 o 6 1 0 143.70 131.94 11.85 o 7 1 0 65.65 82.05 14.84 o 8 1 0 64.48 77.66 21.01 o 9 1 0 9.66 -17.68 17.68 o 0 2 0 2.60 1.99 1.50 o 1 2 0 1348.89 1446.99 25.08 o 2 2 0 19923.32 21118.22 321.61 o 3 2 0 501.77 521.39 15.13 o 4 2 0 817.03 803.31 29.64 o 5 2 0 920.40 815.89 25.31 o 6 2 0 46.00 34.14 6.97 o 7 2 0 155.21 177.58 15.12 o 8 2 0 89.14 112.33 16.14 o 9 2 0 11.11 -6.18 19.03 o 1 3 0 3.40 3.87 1.65 o 2 3 0 14705.89 15280.76 234.81 o 3 3 0 3349.28 3262.90 58.22 o 4 3 0 1458.10 1595.01 35.21 o 5 3 0 493.58 456.75 18.20 o 6 3 0 25.18 24.45 6.28 o 7 3 0 969.77 947.48 43.87 o 8 3 0 262.10 263.09 45.48 o 9 3 0 55.53 39.44 25.45 o 0 4 0 296.27 370.14 12.28 o 1 4 0 750.19 784.52 23.88 o 2 4 0 2136.07 2211.68 39.68 o 3 4 0 256.74 279.10 11.55 o 4 4 0 3513.65 3457.78 64.14 o 5 4 0 3799.35 3572.56 68.68 o 6 4 0 520.29 461.97 29.41 o 7 4 0 340.78 365.26 25.83 o 8 4 0 422.58 373.98 28.46 o 1 5 0 205.65 240.34 11.85 o 2 5 0 3308.75 3561.97 69.13 o 3 5 0 499.83 600.23 29.88 o 4 5 0 130.99 116.81 8.89 o 5 5 0 660.85 645.81 21.15 o 6 5 0 200.73 246.15 19.89 o 7 5 0 77.12 72.56 13.19 o 8 5 0 165.15 172.97 19.97 o 0 6 0 21939.37 23548.35 504.37 o 1 6 0 87.51 71.57 7.85 o 2 6 0 1618.28 1773.53 37.79 o 3 6 0 3648.46 3834.59 77.28 o 4 6 0 201.83 217.22 11.44 o 5 6 0 265.75 259.04 28.77 o 6 6 0 993.56 958.88 35.87 o 7 6 0 8.06 16.56 9.51 o 8 6 0 554.55 556.09 34.49 o 1 7 0 1.28 5.06 4.37 o 2 7 0 4541.38 5033.43 121.68 o 3 7 0 1682.48 1658.28 38.58 o 4 7 0 622.11 585.15 28.91 o 5 7 0 298.74 296.51 23.36 o 6 7 0 100.61 123.95 15.87 o 7 7 0 182.98 188.27 19.78 o 8 7 0 210.77 228.63 23.92 o 0 8 0 417.71 493.78 14.11 o 1 8 0 2393.58 2694.58 69.18 o 2 8 0 2022.26 2087.16 59.68 o 3 8 0 260.46 280.00 20.14 o 4 8 0 404.84 377.93 25.59 o 5 8 0 279.11 302.97 26.42 o 6 8 0 310.43 345.41 52.98 o 7 8 0 28.21 27.62 9.96 o 8 8 0 232.87 244.44 30.45 o 1 9 0 2440.86 2772.88 72.19 o 2 9 0 1920.45 1848.23 55.30 o 3 9 0 925.93 818.79 33.96 o 4 9 0 390.09 425.99 69.66 o 5 9 0 639.41 597.85 35.69 o 6 9 0 229.89 218.26 25.07 o 7 9 0 28.25 38.56 13.18 o 8 9 0 15.94 5.24 13.95 o 0 10 0 250.81 221.56 9.76 o 1 10 0 15.79 40.54 4.77 o 2 10 0 63.89 61.48 10.17 o 3 10 0 0.17 -3.84 5.94 o 4 10 0 268.46 237.53 22.81 o 5 10 0 187.86 187.15 22.31 o 6 10 0 292.47 321.53 30.88 o 7 10 0 559.89 539.41 41.21 o 1 11 0 4845.89 5337.26 129.00 o 2 11 0 6.44 6.38 5.77 o 3 11 0 46.89 52.66 13.16 o 4 11 0 1484.36 1390.12 63.84 o 5 11 0 195.16 182.48 27.13 o 6 11 0 30.76 15.06 12.18 o 7 11 0 15.87 17.24 13.19 o 0 12 0 5197.10 5060.38 96.07 o 1 12 0 0.73 2.91 3.21 o 2 12 0 344.11 404.61 27.70 o 3 12 0 1863.27 1816.77 91.28 o 4 12 0 65.55 29.59 10.97 o 5 12 0 848.22 777.59 40.27 o 6 12 0 20.09 20.84 12.33 o 7 12 0 66.25 39.75 15.08 o 1 13 0 32.94 33.15 5.62 o 2 13 0 236.84 255.02 20.69 o 3 13 0 83.04 95.41 14.66 o 4 13 0 6.11 3.42 9.34 o 5 13 0 138.84 193.30 50.36 o 6 13 0 157.03 134.23 32.47 o 7 13 0 210.13 214.05 29.11 o 0 14 0 301.88 341.30 33.66 o 1 14 0 873.66 889.75 32.98 o 2 14 0 372.33 299.93 26.70 o 3 14 0 776.80 733.60 38.64 o 4 14 0 0.74 -6.84 8.33 o 5 14 0 16.26 -1.67 10.53 o 6 14 0 173.24 204.93 48.00 o 7 14 0 69.06 57.02 17.25 o 1 15 0 1215.25 1196.38 46.00 o 2 15 0 1146.75 983.56 37.63 o 3 15 0 167.49 124.21 26.53 o 4 15 0 148.94 171.68 22.12 o 5 15 0 415.44 405.45 34.27 o 6 15 0 278.48 317.32 49.22 o 0 16 0 2999.40 2844.42 120.62 o 1 16 0 380.66 332.73 25.28 o 2 16 0 35.14 43.45 7.98 o 3 16 0 106.58 65.32 11.36 o 4 16 0 3.45 6.78 11.13 o 5 16 0 256.24 266.19 23.83 o 6 16 0 451.83 454.31 32.80 o 1 17 0 590.29 593.46 33.20 o 2 17 0 22.97 10.47 9.28 o 3 17 0 78.34 90.93 14.41 o 4 17 0 556.02 588.02 30.72 o 5 17 0 136.09 130.53 18.21 o 6 17 0 6.67 26.61 16.59 o 0 18 0 44.64 91.09 21.27 o 1 18 0 278.21 282.79 25.66 o 2 18 0 451.16 458.25 32.16 o 3 18 0 463.70 570.29 54.55 o 4 18 0 3.42 4.99 10.36 o 5 18 0 475.16 554.20 39.01 o 6 18 0 89.27 140.28 26.79 o 1 19 0 105.69 110.76 21.22 o 2 19 0 263.61 321.46 28.91 o 3 19 0 573.62 457.99 34.25 o 4 19 0 24.87 21.03 14.34 o 5 19 0 2.68 6.69 12.00 o 0 20 0 11.55 30.33 17.87 o 1 20 0 638.40 611.22 38.96 o 2 20 0 14.16 19.55 17.47 o 3 20 0 929.53 915.77 63.83 o 4 20 0 86.61 90.22 28.23 o 5 20 0 0.61 -23.08 28.97 o 1 21 0 477.62 477.41 51.88 o 2 21 0 161.07 170.73 23.01 o 3 21 0 1.60 15.70 21.79 o 4 21 0 45.20 40.22 28.28 o 0 22 0 414.47 435.37 52.00 o 1 22 0 137.82 159.00 30.45 o 2 22 0 136.01 170.22 24.42 o 3 22 0 0.00 12.84 22.31 o 1 23 0 1137.31 1259.00 58.32 o 2 23 0 116.70 167.81 40.13 o 0 24 0 56.84 17.16 24.86 o 1 24 0 149.18 155.93 35.76 o -9 1 1 0.02 8.34 22.01 o -8 1 1 63.29 67.15 12.63 o -7 1 1 940.69 910.76 37.08 o -6 1 1 20.40 22.77 6.32 o -5 1 1 11.59 15.65 5.33 o -4 1 1 1742.63 1629.81 35.96 o -3 1 1 1376.06 1430.48 41.45 o -2 1 1 3281.05 3299.87 55.28 o -1 1 1 2485.02 2520.67 36.68 o 0 1 1 34.99 30.56 1.75 o 1 1 1 2324.62 2619.90 35.02 o 2 1 1 4698.93 5071.16 73.77 o 3 1 1 68.95 48.93 4.30 o 4 1 1 160.38 164.70 8.56 o 5 1 1 235.06 221.52 13.80 o 6 1 1 1454.67 1348.55 36.01 o 7 1 1 100.18 101.15 23.02 o 8 1 1 55.86 73.79 13.31 o -9 2 1 301.45 316.21 31.05 o -8 2 1 143.10 102.09 15.01 o -7 2 1 9.36 14.01 6.65 o -6 2 1 222.03 202.56 14.46 o -5 2 1 602.15 535.06 18.83 o -4 2 1 61.50 50.41 6.19 o -3 2 1 465.32 506.67 14.78 o -2 2 1 227.31 200.03 6.30 o -1 2 1 2830.28 3056.11 44.20 o 0 2 1 1263.45 1376.87 27.10 o 1 2 1 3626.51 3719.25 48.67 o 2 2 1 271.98 264.31 9.22 o 3 2 1 1237.33 1186.80 23.04 o 4 2 1 1955.93 1921.61 50.77 o 5 2 1 296.74 292.90 27.70 o 6 2 1 126.34 126.94 21.05 o 7 2 1 94.80 98.07 10.15 o 8 2 1 526.70 591.48 29.57 o 9 2 1 430.27 468.60 59.84 o -9 3 1 12.88 56.12 43.74 o -8 3 1 50.62 59.33 12.31 o -7 3 1 0.03 4.46 11.30 o -6 3 1 318.73 308.46 21.08 o -5 3 1 67.43 81.72 8.51 o -4 3 1 118.13 145.58 12.42 o -3 3 1 129.92 141.09 9.21 o -2 3 1 715.95 786.95 15.24 o -1 3 1 138.63 136.43 5.20 o 0 3 1 4065.61 4425.46 79.41 o 1 3 1 581.09 653.70 13.60 o 2 3 1 1448.87 1575.30 26.31 o 3 3 1 444.99 457.72 16.96 o 4 3 1 992.05 1059.10 23.33 o 5 3 1 4.49 2.17 4.96 o 6 3 1 611.64 565.17 27.31 o 7 3 1 57.15 45.84 11.29 o 8 3 1 0.20 4.11 8.41 o 9 3 1 40.58 55.28 18.06 o -9 4 1 415.56 517.20 59.63 o -8 4 1 402.61 381.12 28.17 o -7 4 1 10.02 23.14 8.57 o -6 4 1 87.23 107.77 10.77 o -5 4 1 3070.91 2898.01 58.21 o -4 4 1 1933.30 1890.06 39.77 o -3 4 1 241.78 276.22 10.20 o -2 4 1 3169.87 3311.71 50.23 o -1 4 1 1315.72 1400.51 25.75 o 0 4 1 43.94 51.00 5.29 o 1 4 1 485.38 448.86 10.35 o 2 4 1 0.07 1.13 1.81 o 3 4 1 3688.83 3626.83 55.99 o 4 4 1 2671.65 2643.56 46.54 o 5 4 1 8.86 8.53 4.66 o 6 4 1 265.63 295.38 21.58 o 7 4 1 9.84 16.23 8.88 o 8 4 1 184.08 227.87 32.77 o -8 5 1 6.93 23.26 9.90 o -7 5 1 1463.65 1397.08 87.26 o -6 5 1 16.40 19.88 7.78 o -5 5 1 7.67 10.45 5.35 o -4 5 1 692.42 656.54 19.49 o -3 5 1 884.06 905.49 18.79 o -2 5 1 2081.71 2007.99 36.89 o -1 5 1 1735.48 1717.09 42.64 o 0 5 1 685.92 729.89 24.45 o 1 5 1 2267.46 2253.31 55.35 o 2 5 1 3.41 3.80 4.83 o 3 5 1 24.92 20.28 3.29 o 4 5 1 314.02 330.89 12.66 o 5 5 1 291.76 230.58 21.90 o 6 5 1 1755.91 1684.01 57.06 o 7 5 1 244.08 222.09 20.72 o 8 5 1 320.68 392.49 25.97 o -8 6 1 79.51 82.34 14.71 o -7 6 1 2.01 2.96 7.98 o -6 6 1 145.85 159.23 16.15 o -5 6 1 293.91 308.74 19.59 o -4 6 1 489.98 441.91 17.91 o -3 6 1 1240.90 1230.01 26.32 o -2 6 1 511.63 536.85 15.91 o -1 6 1 375.84 411.00 12.34 o 0 6 1 76.18 86.82 5.42 o 1 6 1 162.36 166.74 9.02 o 2 6 1 981.66 1152.49 28.88 o 3 6 1 4.22 3.27 2.82 o 4 6 1 7.21 10.41 3.47 o 5 6 1 661.81 647.07 27.10 o 6 6 1 200.56 206.00 19.32 o 7 6 1 13.34 9.17 20.36 o 8 6 1 9.59 19.55 10.37 o -8 7 1 10.46 13.28 10.52 o -7 7 1 1540.38 1567.44 51.74 o -6 7 1 16.69 24.57 8.40 o -5 7 1 232.77 233.98 17.83 o -4 7 1 1031.96 978.59 28.61 o -3 7 1 1.11 1.26 2.59 o -2 7 1 2651.31 2827.23 57.53 o -1 7 1 476.75 483.74 14.13 o 0 7 1 550.45 632.02 14.91 o 1 7 1 1.53 9.31 3.48 o 2 7 1 95.72 113.71 11.97 o 3 7 1 1571.07 1596.73 37.39 o 4 7 1 470.78 476.92 28.38 o 5 7 1 17.43 14.12 7.55 o 6 7 1 1535.18 1421.59 56.00 o 7 7 1 7.12 12.04 11.57 o 8 7 1 787.40 741.70 34.78 o -8 8 1 26.79 32.81 16.17 o -7 8 1 930.92 911.81 37.61 o -6 8 1 1586.39 1491.83 55.69 o -5 8 1 1289.03 1139.16 48.19 o -4 8 1 1451.78 1310.63 48.15 o -3 8 1 463.90 475.00 16.15 o -2 8 1 1237.29 1218.85 28.98 o -1 8 1 702.39 689.15 18.57 o 0 8 1 5324.88 5949.68 96.38 o 1 8 1 4188.12 4656.98 89.01 o 2 8 1 1577.49 1837.37 77.07 o 3 8 1 56.99 34.21 13.31 o 4 8 1 2592.83 2541.74 76.88 o 5 8 1 25.17 30.21 10.31 o 6 8 1 432.04 386.03 32.33 o 7 8 1 271.08 281.90 24.58 o 8 8 1 702.72 729.60 40.99 o -8 9 1 58.92 60.07 18.04 o -7 9 1 44.18 39.85 13.38 o -6 9 1 43.80 46.29 23.43 o -5 9 1 252.72 211.81 22.33 o -4 9 1 268.96 225.95 21.11 o -3 9 1 2.18 2.94 4.46 o -2 9 1 1887.61 2126.75 45.64 o -1 9 1 39.57 43.93 6.19 o 0 9 1 116.95 171.47 10.72 o 1 9 1 580.82 713.74 40.06 o 2 9 1 31.06 51.40 7.11 o 3 9 1 110.75 100.14 13.22 o 4 9 1 999.41 966.70 41.18 o 5 9 1 29.33 41.77 20.29 o 6 9 1 7.74 25.03 11.59 o 7 9 1 27.51 13.74 17.50 o 8 9 1 55.19 53.50 14.48 o -8 10 1 574.17 498.75 61.84 o -7 10 1 3.83 4.88 12.01 o -6 10 1 11.23 -3.28 16.58 o -5 10 1 2590.65 2578.33 82.45 o -4 10 1 549.30 545.64 54.09 o -3 10 1 0.37 -4.64 5.69 o -2 10 1 1205.93 1189.07 40.86 o -1 10 1 1042.97 1081.73 23.93 o 0 10 1 278.93 281.47 18.72 o 1 10 1 665.09 659.84 20.59 o 2 10 1 659.97 708.05 25.29 o 3 10 1 197.24 171.68 17.86 o 4 10 1 32.72 27.27 10.11 o 5 10 1 123.14 165.97 36.25 o 6 10 1 97.31 111.63 29.88 o 7 10 1 80.18 76.77 14.64 o -7 11 1 697.69 667.68 46.88 o -6 11 1 260.20 249.51 27.21 o -5 11 1 364.64 330.64 28.82 o -4 11 1 1375.48 1445.85 73.28 o -3 11 1 1143.35 986.19 70.07 o -2 11 1 3716.87 3601.86 95.38 o -1 11 1 1831.69 1845.56 36.65 o 0 11 1 536.18 520.91 15.05 o 1 11 1 2498.57 2385.97 52.32 o 2 11 1 38.91 37.49 6.65 o 3 11 1 835.34 827.94 28.78 o 4 11 1 54.70 105.23 23.79 o 5 11 1 336.92 372.70 44.57 o 6 11 1 539.47 528.63 31.64 o 7 11 1 163.64 172.88 20.70 o -7 12 1 0.10 -10.67 10.67 o -6 12 1 30.05 39.96 15.10 o -5 12 1 378.33 355.02 30.01 o -4 12 1 2164.79 1943.45 66.24 o -3 12 1 3417.65 3319.77 94.08 o -2 12 1 1134.52 1143.67 68.58 o -1 12 1 83.69 87.31 11.36 o 0 12 1 54.09 76.61 6.58 o 1 12 1 317.02 313.73 15.29 o 2 12 1 120.38 114.57 17.14 o 3 12 1 996.45 981.38 32.46 o 4 12 1 26.81 20.49 10.49 o 5 12 1 128.41 116.53 15.56 o 6 12 1 61.51 65.19 14.26 o 7 12 1 206.41 230.87 24.66 o -7 13 1 338.68 320.64 42.67 o -6 13 1 26.50 49.10 20.84 o -5 13 1 9.22 9.98 10.73 o -4 13 1 155.37 158.57 29.93 o -3 13 1 79.83 111.19 15.86 o -2 13 1 536.21 532.45 26.95 o -1 13 1 798.32 786.51 26.02 o 0 13 1 88.99 115.51 10.14 o 1 13 1 237.91 227.08 13.70 o 2 13 1 237.20 283.49 17.17 o 3 13 1 572.02 559.99 24.52 o 4 13 1 123.84 97.22 13.70 o 5 13 1 288.56 293.03 23.61 o 6 13 1 564.03 637.96 35.62 o 7 13 1 10.12 35.18 14.65 o -7 14 1 32.73 13.66 14.90 o -6 14 1 436.09 432.35 56.33 o -5 14 1 125.95 145.89 37.57 o -4 14 1 265.15 302.57 27.48 o -3 14 1 6.46 13.45 9.09 o -2 14 1 23.01 19.35 11.47 o -1 14 1 541.64 535.12 21.32 o 0 14 1 3189.56 3216.68 194.47 o 1 14 1 170.59 182.42 14.01 o 2 14 1 364.46 325.94 37.20 o 3 14 1 543.00 499.61 25.00 o 4 14 1 324.21 367.97 24.27 o 5 14 1 663.98 656.40 33.72 o 6 14 1 60.93 66.36 14.57 o -6 15 1 407.53 437.91 67.78 o -5 15 1 566.77 587.60 41.23 o -4 15 1 1.25 2.70 9.55 o -3 15 1 26.82 38.48 20.54 o -2 15 1 808.98 750.94 28.00 o -1 15 1 929.49 900.53 139.47 o 0 15 1 1327.63 1252.92 47.20 o 1 15 1 58.27 66.18 9.83 o 2 15 1 3.40 10.22 6.89 o 3 15 1 16.85 6.49 7.46 o 4 15 1 433.71 412.04 25.92 o 5 15 1 851.50 805.19 43.41 o 6 15 1 366.78 405.80 32.02 o -6 16 1 130.26 160.36 25.34 o -5 16 1 551.43 522.90 44.15 o -4 16 1 253.35 236.39 26.17 o -3 16 1 202.83 193.67 22.90 o -2 16 1 417.42 473.59 30.35 o -1 16 1 391.19 388.10 26.82 o 0 16 1 1.47 10.98 20.97 o 1 16 1 5.26 16.50 8.79 o 2 16 1 1069.67 1125.73 35.96 o 3 16 1 0.08 4.94 7.08 o 4 16 1 0.47 12.35 9.36 o 5 16 1 183.79 202.53 25.25 o 6 16 1 4.95 13.55 12.36 o -6 17 1 33.30 49.81 22.94 o -5 17 1 69.77 80.08 18.75 o -4 17 1 462.23 503.51 36.45 o -3 17 1 185.55 205.74 23.36 o -2 17 1 794.60 835.64 39.26 o -1 17 1 43.52 66.28 13.71 o 0 17 1 15.60 28.09 9.87 o 1 17 1 153.14 168.16 27.43 o 2 17 1 93.76 74.05 18.10 o 3 17 1 227.22 230.74 19.41 o 4 17 1 2.22 15.67 10.34 o 5 17 1 27.86 36.71 12.90 o 6 17 1 254.13 293.22 36.81 o -5 18 1 225.47 262.41 51.93 o -4 18 1 556.21 523.22 38.00 o -3 18 1 859.96 748.86 64.54 o -2 18 1 470.71 487.44 48.48 o -1 18 1 93.69 108.14 18.25 o 0 18 1 0.00 15.41 9.12 o 1 18 1 2.31 -7.73 7.82 o 2 18 1 108.56 102.02 17.45 o 3 18 1 270.52 255.58 20.88 o 4 18 1 0.01 8.90 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