#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:32:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181250 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232894.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_2232894_Fobs loop_ _publ_author_name 'Roemmele, Tracey L.' 'Boer\'e, Ren\'e T.' _publ_section_title ; 4-Methyl-N'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamide ; _journal_coeditor_code PV2466 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3137 _journal_volume 67 _journal_year 2011 _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 109.661 _cell_angle_gamma 90.000 _cell_length_a 12.2952 _cell_length_b 9.0696 _cell_length_c 11.5407 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7706 _cod_data_source_file pv2466Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Tolylimidoylamidine (RB11040) in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.26 _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 1386.37 1426.55 13.35 o 2 0 0 4355.85 4287.73 27.57 o 3 0 0 88.24 110.48 1.22 o 4 0 0 52.14 33.28 1.03 o 5 0 0 13.83 24.67 0.54 o 6 0 0 258.31 243.14 2.18 o 7 0 0 24.50 24.88 0.73 o 8 0 0 161.03 194.08 2.06 o 9 0 0 866.82 888.64 7.46 o 10 0 0 1124.57 1079.70 10.61 o 11 0 0 680.65 664.71 8.16 o 12 0 0 2.88 4.38 0.79 o 13 0 0 341.37 354.43 5.18 o 14 0 0 27.65 28.19 1.62 o 1 1 0 1463.13 1540.68 9.09 o 2 1 0 8781.33 8595.40 63.79 o 3 1 0 2383.57 2400.58 11.73 o 4 1 0 184.55 208.68 1.24 o 5 1 0 162.79 162.13 1.15 o 6 1 0 989.11 1009.23 4.90 o 7 1 0 1049.73 1020.44 5.05 o 8 1 0 1264.84 1243.82 6.49 o 9 1 0 455.36 476.22 3.26 o 10 1 0 915.11 921.47 6.06 o 11 1 0 4.64 4.80 0.50 o 12 1 0 627.47 614.91 5.13 o 13 1 0 288.25 296.61 3.82 o 14 1 0 261.09 279.15 3.27 o 0 2 0 5501.01 5733.31 59.03 o 1 2 0 1610.73 1629.82 8.87 o 2 2 0 1383.54 1441.56 6.50 o 3 2 0 1429.69 1423.29 7.22 o 4 2 0 6436.22 6325.56 30.67 o 5 2 0 59.52 94.56 1.29 o 6 2 0 1065.21 1155.71 5.91 o 7 2 0 15.36 15.56 0.44 o 8 2 0 9.74 10.05 0.44 o 9 2 0 965.23 942.39 5.63 o 10 2 0 0.48 1.09 0.32 o 11 2 0 376.51 371.11 3.50 o 12 2 0 58.06 62.39 1.47 o 13 2 0 67.65 69.68 1.49 o 14 2 0 2.69 1.39 0.57 o 1 3 0 4676.72 4662.19 24.03 o 2 3 0 6988.50 6990.13 49.06 o 3 3 0 868.86 874.69 4.36 o 4 3 0 17.79 1.84 0.29 o 5 3 0 293.38 288.27 1.86 o 6 3 0 183.97 167.44 1.34 o 7 3 0 24.93 28.65 0.56 o 8 3 0 9.26 7.66 0.78 o 9 3 0 479.69 469.57 3.32 o 10 3 0 588.13 578.86 3.97 o 11 3 0 1.45 1.75 0.38 o 12 3 0 0.09 -0.26 0.44 o 13 3 0 110.17 112.31 2.11 o 14 3 0 0.05 -0.31 0.49 o 0 4 0 1164.46 1217.18 10.52 o 1 4 0 1353.90 1305.81 6.37 o 2 4 0 244.96 270.49 1.90 o 3 4 0 577.36 542.62 3.14 o 4 4 0 734.07 655.41 3.45 o 5 4 0 2347.09 2431.11 12.42 o 6 4 0 88.45 85.39 0.93 o 7 4 0 938.53 942.16 5.94 o 8 4 0 161.18 164.01 1.76 o 9 4 0 425.43 369.71 3.36 o 10 4 0 16.81 15.23 1.07 o 11 4 0 240.52 233.76 2.47 o 12 4 0 28.97 27.96 1.26 o 13 4 0 33.81 31.36 1.39 o 14 4 0 128.39 138.93 2.83 o 1 5 0 696.23 746.88 4.16 o 2 5 0 321.89 323.27 2.52 o 3 5 0 164.49 180.45 1.32 o 4 5 0 87.37 68.18 0.96 o 5 5 0 1121.62 1074.45 6.06 o 6 5 0 482.00 488.43 3.76 o 7 5 0 5.06 6.79 0.54 o 8 5 0 0.20 0.68 0.36 o 9 5 0 276.06 265.26 2.80 o 10 5 0 12.28 19.64 0.84 o 11 5 0 101.31 101.47 1.76 o 12 5 0 69.17 75.94 1.64 o 13 5 0 1.50 0.71 0.66 o 0 6 0 2482.24 2550.55 21.38 o 1 6 0 44.85 33.29 0.74 o 2 6 0 28.84 39.42 0.64 o 3 6 0 732.38 773.70 4.53 o 4 6 0 530.59 570.02 3.96 o 5 6 0 8.46 5.38 0.40 o 6 6 0 65.62 61.48 1.17 o 7 6 0 218.85 223.13 2.41 o 8 6 0 611.22 573.32 4.35 o 9 6 0 113.28 115.68 1.80 o 10 6 0 1.21 1.50 0.44 o 11 6 0 90.06 84.59 1.65 o 12 6 0 78.39 88.34 1.76 o 1 7 0 158.03 149.70 1.91 o 2 7 0 486.92 446.64 4.02 o 3 7 0 1670.92 1655.75 11.48 o 4 7 0 0.48 1.12 0.37 o 5 7 0 18.20 15.58 0.88 o 6 7 0 13.78 16.97 0.84 o 7 7 0 194.53 185.25 2.25 o 8 7 0 30.94 30.53 0.96 o 9 7 0 65.56 66.94 1.43 o 10 7 0 0.32 -0.40 0.40 o 11 7 0 22.20 22.29 0.99 o 12 7 0 10.16 10.59 0.79 o 0 8 0 3.06 1.42 0.82 o 1 8 0 0.41 1.69 0.43 o 2 8 0 97.98 98.34 1.67 o 3 8 0 190.89 181.40 2.59 o 4 8 0 40.88 41.94 1.13 o 5 8 0 169.56 166.38 3.08 o 6 8 0 237.74 238.93 3.56 o 7 8 0 349.65 351.60 4.35 o 8 8 0 77.47 82.81 2.00 o 9 8 0 38.83 37.47 1.32 o 10 8 0 38.22 45.92 1.47 o 11 8 0 19.73 21.51 1.81 o 1 9 0 132.09 138.15 2.09 o 2 9 0 4.32 4.56 0.53 o 3 9 0 36.82 44.77 1.47 o 4 9 0 429.80 428.25 5.12 o 5 9 0 154.89 159.78 4.25 o 6 9 0 274.41 272.10 3.80 o 7 9 0 331.99 331.83 4.37 o 8 9 0 34.98 30.80 1.41 o 9 9 0 19.83 15.97 1.15 o 0 10 0 311.38 352.67 11.31 o 1 10 0 133.68 149.50 2.34 o 2 10 0 38.89 45.59 1.34 o 3 10 0 42.57 46.70 1.57 o 4 10 0 30.48 29.28 1.28 o 5 10 0 68.57 71.57 1.95 o 6 10 0 233.24 219.60 3.50 o 7 10 0 119.06 112.49 2.52 o 1 11 0 28.20 28.00 1.33 o 2 11 0 1.39 2.03 0.66 o 3 11 0 14.74 17.51 1.15 o 4 11 0 14.91 8.32 0.93 o 5 11 0 20.96 23.70 1.34 o -15 1 1 29.44 29.86 1.17 o -14 1 1 100.88 100.68 1.87 o -13 1 1 85.87 81.88 2.18 o -12 1 1 93.86 90.99 1.60 o -11 1 1 3.86 2.86 0.39 o -10 1 1 420.83 398.74 3.19 o -9 1 1 637.07 654.59 3.86 o -8 1 1 296.48 290.33 2.04 o -7 1 1 7.48 5.92 0.29 o -6 1 1 645.26 544.33 2.86 o -5 1 1 9878.50 9669.19 43.97 o -4 1 1 3738.29 3761.82 18.16 o -3 1 1 1012.02 1003.46 5.51 o -2 1 1 1827.94 1853.54 9.32 o -1 1 1 3178.31 3155.94 17.21 o 0 1 1 69.84 71.51 0.71 o 1 1 1 7.01 6.56 0.23 o 2 1 1 994.28 957.88 4.64 o 3 1 1 328.27 304.29 1.62 o 4 1 1 175.27 220.73 1.69 o 5 1 1 0.85 0.37 0.13 o 6 1 1 1712.29 1726.36 8.04 o 7 1 1 476.02 440.45 2.53 o 8 1 1 2.26 2.31 0.32 o 9 1 1 1196.45 1193.49 6.86 o 10 1 1 387.69 372.03 3.96 o 11 1 1 330.17 326.04 5.21 o 12 1 1 157.47 155.94 2.19 o 13 1 1 20.74 22.79 0.99 o 14 1 1 2.39 2.03 0.55 o -15 2 1 25.21 28.07 1.27 o -14 2 1 11.01 12.12 1.23 o -13 2 1 525.65 520.94 4.66 o -12 2 1 822.72 821.97 6.29 o -11 2 1 155.46 161.46 1.89 o -10 2 1 267.07 248.03 2.18 o -9 2 1 17.77 21.45 0.57 o -8 2 1 393.65 386.88 2.53 o -7 2 1 2510.95 2485.26 12.05 o -6 2 1 2904.27 3006.48 14.30 o -5 2 1 105.33 106.38 0.96 o -4 2 1 489.97 481.67 2.77 o -3 2 1 6707.76 6551.92 33.28 o -2 2 1 3694.08 3788.98 17.37 o -1 2 1 3316.71 3458.50 16.83 o 0 2 1 5066.14 5070.91 24.26 o 1 2 1 1138.77 1124.05 5.12 o 2 2 1 1.37 3.08 0.18 o 3 2 1 283.25 316.97 1.70 o 4 2 1 793.75 879.03 4.21 o 5 2 1 125.49 165.33 1.17 o 6 2 1 142.78 125.70 1.00 o 7 2 1 2234.85 2172.58 11.41 o 8 2 1 2376.10 2370.01 12.49 o 9 2 1 3067.30 3068.96 20.10 o 10 2 1 98.48 95.81 1.42 o 11 2 1 5.34 5.40 0.53 o 12 2 1 0.55 0.95 0.66 o 13 2 1 134.71 135.08 2.14 o 14 2 1 66.81 64.72 1.77 o -14 3 1 70.09 70.98 1.75 o -13 3 1 6.32 4.92 0.70 o -12 3 1 181.82 192.20 2.43 o -11 3 1 41.84 44.78 1.02 o -10 3 1 14.71 21.43 0.69 o -9 3 1 20.24 20.37 0.62 o -8 3 1 71.82 80.79 0.96 o -7 3 1 562.66 603.73 3.50 o -6 3 1 20.43 11.92 0.39 o -5 3 1 2554.48 2717.93 13.73 o -4 3 1 4780.00 4800.04 23.31 o -3 3 1 1129.41 1114.47 5.19 o -2 3 1 1713.00 1660.13 8.42 o -1 3 1 9487.58 9488.08 90.43 o 0 3 1 659.19 602.58 3.73 o 1 3 1 206.47 197.13 1.54 o 2 3 1 15.11 15.97 0.31 o 3 3 1 84.64 99.00 0.75 o 4 3 1 399.32 427.59 2.40 o 5 3 1 248.34 296.69 2.04 o 6 3 1 7.17 10.63 0.37 o 7 3 1 0.10 0.81 0.24 o 8 3 1 689.27 724.65 4.84 o 9 3 1 551.00 544.37 3.75 o 10 3 1 276.77 277.89 2.44 o 11 3 1 74.88 79.66 1.87 o 12 3 1 60.04 63.35 1.56 o 13 3 1 9.01 8.71 0.80 o 14 3 1 3.40 1.31 0.60 o -14 4 1 215.24 232.97 3.73 o -13 4 1 63.19 67.42 1.65 o -12 4 1 24.08 16.44 0.85 o -11 4 1 60.73 70.73 1.61 o -10 4 1 0.09 1.08 0.35 o -9 4 1 508.35 486.26 3.71 o -8 4 1 299.79 279.19 2.43 o -7 4 1 1173.73 1117.09 6.32 o -6 4 1 677.99 691.66 3.88 o -5 4 1 2.19 2.01 0.64 o -4 4 1 585.72 611.64 3.12 o -3 4 1 696.76 666.78 3.99 o -2 4 1 457.92 477.66 2.81 o -1 4 1 260.54 278.06 1.65 o 0 4 1 1685.94 1726.80 13.23 o 1 4 1 616.18 731.23 4.01 o 2 4 1 22.73 34.98 0.58 o 3 4 1 434.32 430.03 2.42 o 4 4 1 98.50 79.16 0.72 o 5 4 1 4064.82 4261.15 20.11 o 6 4 1 670.55 640.73 3.96 o 7 4 1 58.17 66.14 1.16 o 8 4 1 86.93 85.13 1.26 o 9 4 1 9.47 5.44 0.45 o 10 4 1 0.15 -0.14 0.30 o 11 4 1 236.53 233.16 3.00 o 12 4 1 169.99 171.29 3.01 o 13 4 1 127.39 120.43 2.57 o -13 5 1 6.43 5.62 0.74 o -12 5 1 14.63 11.64 0.79 o -11 5 1 138.74 137.25 2.03 o -10 5 1 1750.18 1607.12 10.65 o -9 5 1 438.80 424.05 3.75 o -8 5 1 630.55 614.49 4.76 o -7 5 1 773.37 789.79 5.17 o -6 5 1 340.22 339.68 2.69 o -5 5 1 669.68 650.93 4.28 o -4 5 1 13.87 17.04 1.01 o -3 5 1 358.09 341.85 2.30 o -2 5 1 1890.24 1935.29 10.65 o -1 5 1 3650.84 3821.60 23.07 o 0 5 1 2457.50 2509.01 13.01 o 1 5 1 104.04 75.84 0.75 o 2 5 1 443.08 413.82 2.43 o 3 5 1 339.10 337.52 2.13 o 4 5 1 43.46 31.94 0.60 o 5 5 1 979.71 968.50 6.02 o 6 5 1 1872.29 1810.12 10.51 o 7 5 1 1279.52 1306.14 8.00 o 8 5 1 273.39 260.31 3.93 o 9 5 1 3.24 2.83 0.43 o 10 5 1 95.84 99.26 1.69 o 11 5 1 183.46 182.68 2.43 o 12 5 1 21.47 20.43 1.43 o 13 5 1 0.84 -0.04 0.60 o -13 6 1 2.26 1.55 0.53 o -12 6 1 34.04 26.97 1.09 o -11 6 1 119.64 126.82 1.99 o -10 6 1 26.00 33.81 1.05 o -9 6 1 426.54 425.93 3.58 o -8 6 1 543.01 514.39 4.31 o -7 6 1 1576.47 1566.29 10.19 o -6 6 1 445.47 443.04 3.42 o -5 6 1 466.66 472.76 4.20 o -4 6 1 15.28 18.56 0.82 o -3 6 1 14.60 19.13 0.50 o -2 6 1 343.78 322.22 2.25 o -1 6 1 76.44 71.78 0.94 o 0 6 1 738.44 786.39 5.33 o 1 6 1 60.34 45.63 0.75 o 2 6 1 286.99 258.40 2.09 o 3 6 1 154.79 148.32 1.58 o 4 6 1 35.15 40.72 0.81 o 5 6 1 388.18 382.69 3.27 o 6 6 1 1.21 0.99 0.34 o 7 6 1 13.74 13.80 0.64 o 8 6 1 0.16 0.84 0.39 o 9 6 1 0.15 0.04 0.40 o 10 6 1 44.57 43.16 1.20 o 11 6 1 46.64 45.23 1.30 o 12 6 1 238.75 246.24 3.38 o -12 7 1 139.50 145.74 2.29 o -11 7 1 190.30 195.42 2.62 o -10 7 1 60.89 61.29 1.43 o -9 7 1 48.91 46.00 1.24 o -8 7 1 54.56 45.21 1.12 o -7 7 1 166.23 157.81 2.01 o -6 7 1 181.74 183.21 2.14 o -5 7 1 188.31 191.62 2.26 o -4 7 1 317.22 320.31 3.23 o -3 7 1 1.11 1.86 0.47 o -2 7 1 19.20 18.20 0.66 o -1 7 1 31.17 39.36 0.89 o 0 7 1 3.11 0.62 0.32 o 1 7 1 1267.73 1244.52 8.96 o 2 7 1 1727.71 1681.08 10.52 o 3 7 1 1090.19 1060.51 7.86 o 4 7 1 850.56 821.51 8.22 o 5 7 1 305.53 289.91 3.16 o 6 7 1 11.10 13.07 0.74 o 7 7 1 0.11 0.39 0.42 o 8 7 1 16.03 11.66 0.72 o 9 7 1 4.18 4.92 0.57 o 10 7 1 22.52 19.86 0.95 o 11 7 1 42.47 39.64 1.13 o -11 8 1 152.41 156.30 2.61 o -10 8 1 90.22 98.06 2.02 o -9 8 1 22.59 29.74 1.16 o -8 8 1 0.17 0.80 0.66 o -7 8 1 0.68 -0.33 0.45 o -6 8 1 138.68 137.17 2.77 o -5 8 1 404.80 396.87 3.93 o -4 8 1 0.38 0.70 0.37 o -3 8 1 305.34 302.78 3.20 o -2 8 1 536.53 569.59 4.95 o -1 8 1 426.13 406.93 3.50 o 0 8 1 138.55 134.53 1.89 o 1 8 1 512.44 504.50 4.08 o 2 8 1 15.52 11.59 0.71 o 3 8 1 0.00 -0.06 0.32 o 4 8 1 114.76 107.77 2.08 o 5 8 1 62.49 59.87 1.59 o 6 8 1 26.29 27.97 1.18 o 7 8 1 80.27 82.67 1.98 o 8 8 1 78.61 85.85 2.09 o 9 8 1 675.33 670.43 6.25 o 10 8 1 1.16 2.66 0.62 o -9 9 1 1.33 1.09 0.64 o -8 9 1 2.40 1.72 0.66 o -7 9 1 43.44 39.43 1.57 o -6 9 1 3.97 2.56 0.68 o -5 9 1 419.65 420.30 4.86 o -4 9 1 4.64 5.71 0.60 o -3 9 1 443.69 459.50 4.43 o -2 9 1 130.89 140.29 2.13 o -1 9 1 145.48 156.37 2.24 o 0 9 1 0.77 0.38 0.34 o 1 9 1 197.12 178.89 2.42 o 2 9 1 108.89 100.80 1.78 o 3 9 1 0.02 0.06 0.45 o 4 9 1 7.30 9.92 0.87 o 5 9 1 27.99 22.59 1.10 o 6 9 1 121.70 125.37 3.00 o 7 9 1 89.34 83.14 2.08 o 8 9 1 55.56 53.12 1.74 o 9 9 1 9.43 8.62 0.92 o -8 10 1 28.16 25.97 1.36 o -7 10 1 0.76 0.82 0.62 o -6 10 1 24.15 24.65 1.28 o -5 10 1 65.38 67.04 1.88 o -4 10 1 90.68 97.32 2.16 o -3 10 1 181.66 181.50 2.72 o -2 10 1 6.89 4.78 0.64 o -1 10 1 246.20 247.30 3.07 o 0 10 1 93.15 99.39 2.13 o 1 10 1 251.54 251.84 3.16 o 2 10 1 411.01 418.76 5.95 o 3 10 1 131.40 124.84 2.47 o 4 10 1 12.46 9.97 0.92 o 5 10 1 673.53 666.69 9.02 o 6 10 1 26.28 34.46 1.52 o 7 10 1 170.22 182.05 3.26 o -5 11 1 18.78 19.43 1.37 o -4 11 1 34.80 36.77 1.52 o -3 11 1 117.64 112.05 2.44 o -2 11 1 326.97 319.60 3.79 o -1 11 1 279.91 271.51 4.81 o 0 11 1 78.72 74.64 1.98 o 1 11 1 3.80 2.67 0.83 o 2 11 1 383.08 369.31 4.76 o 3 11 1 96.31 92.68 2.29 o 4 11 1 77.86 78.96 2.13 o -15 0 2 98.97 102.74 3.67 o -14 0 2 156.73 170.38 3.32 o -13 0 2 192.06 206.58 3.60 o -12 0 2 52.54 59.72 1.77 o -11 0 2 1270.28 1251.72 10.30 o -10 0 2 914.77 942.35 7.96 o -9 0 2 1469.44 1428.87 11.20 o -8 0 2 1468.05 1441.12 9.81 o -7 0 2 254.39 290.97 2.54 o -6 0 2 5511.53 5999.64 49.79 o -5 0 2 930.63 876.61 5.96 o -4 0 2 11240.50 10747.62 68.42 o -3 0 2 10027.13 9296.78 100.24 o -2 0 2 6851.65 6856.41 108.30 o -1 0 2 4249.79 4066.41 29.93 o 0 0 2 66.70 51.85 0.60 o 1 0 2 6398.02 6310.89 40.18 o 2 0 2 1465.87 1414.27 10.15 o 3 0 2 679.88 646.63 4.48 o 4 0 2 5314.90 5457.54 34.76 o 5 0 2 5895.41 5978.51 38.16 o 6 0 2 4585.62 4700.69 29.67 o 7 0 2 4302.16 4339.55 27.45 o 8 0 2 0.74 0.98 0.39 o 9 0 2 1665.18 1643.82 15.16 o 10 0 2 170.04 162.74 2.96 o 11 0 2 42.28 45.00 1.62 o 12 0 2 14.56 17.87 1.26 o 13 0 2 2.19 1.30 0.67 o 14 0 2 1.85 0.68 0.79 o -15 1 2 5.49 4.71 0.63 o -14 1 2 159.88 161.74 2.35 o -13 1 2 21.43 25.19 0.98 o -12 1 2 15.60 15.58 0.71 o -11 1 2 40.68 39.66 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