#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/56/2205634.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_2205634_Fobs loop_ _publ_author_name 'Light, Mark E.' 'Gale, Philip A.' 'Navakhun, Korakot' 'Maynard-Smith, Michael' _publ_section_title ; 4-Aminomethyl-phenylamino-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxamide) tetrabutylammonium salt ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1302 _journal_page_last o1303 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.293 _cell_angle_beta 88.733 _cell_angle_gamma 80.136 _cell_length_a 9.5240 _cell_length_b 10.3630 _cell_length_c 17.0560 _exptl_crystal_F_000 634.00 _reflns_d_resolution_high 0.8079 _[local]_cod_data_source_file ac6168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03SOT0127 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.32 _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 2 0 0 3007.36 3045.57 41.90 o 3 0 0 136.55 206.44 7.85 o 4 0 0 709.86 739.76 19.23 o 5 0 0 1285.84 1387.54 36.11 o 6 0 0 40.09 81.28 12.84 o 7 0 0 5.91 38.48 13.42 o 8 0 0 7.60 14.60 25.59 o 9 0 0 19.50 104.42 44.18 o -9 1 0 72.48 12.05 50.87 o -8 1 0 4.32 -26.82 48.92 o -7 1 0 0.71 -5.66 18.58 o -6 1 0 389.84 400.85 26.69 o -5 1 0 4.44 13.54 9.50 o -4 1 0 1.58 20.49 10.40 o -3 1 0 8377.93 8410.63 130.99 o -2 1 0 2549.35 2936.12 48.70 o 2 1 0 188.72 185.58 9.08 o 3 1 0 335.71 319.34 9.34 o 4 1 0 650.25 577.92 12.13 o 5 1 0 897.99 817.47 25.95 o 6 1 0 414.67 405.83 14.63 o 7 1 0 33.63 35.69 12.32 o 8 1 0 165.51 220.40 24.25 o 9 1 0 0.09 -29.28 98.40 o -11 2 0 13.74 -5.35 49.53 o -10 2 0 2.84 136.55 62.92 o -9 2 0 0.03 28.11 60.24 o -8 2 0 0.62 17.40 52.21 o -7 2 0 233.52 223.36 28.58 o -6 2 0 18.76 25.56 16.69 o -5 2 0 1356.69 1368.90 57.26 o -4 2 0 493.42 527.04 26.47 o -3 2 0 23.65 69.63 8.53 o -2 2 0 1338.61 1536.70 29.13 o -1 2 0 2766.69 2591.67 50.03 o 0 2 0 565.75 600.39 25.04 o 1 2 0 3503.47 3414.15 47.04 o 2 2 0 41745.94 42570.14 699.49 o 3 2 0 3134.39 3035.09 46.96 o 4 2 0 3.85 10.64 7.27 o 5 2 0 923.60 817.84 16.75 o 6 2 0 33.28 55.85 8.13 o 7 2 0 228.37 265.63 32.00 o 8 2 0 38.27 44.24 19.42 o 9 2 0 138.51 95.99 28.31 o -10 3 0 17.77 28.11 53.55 o -9 3 0 32.74 64.26 61.58 o -8 3 0 1.45 97.73 52.21 o -7 3 0 43.12 -8.03 40.16 o -6 3 0 61.01 54.70 13.28 o -5 3 0 155.67 139.29 25.44 o -3 3 0 97.83 100.32 11.98 o -2 3 0 938.58 887.77 29.37 o -1 3 0 177.59 212.90 16.81 o 0 3 0 2222.91 2161.91 34.12 o 1 3 0 1621.55 1688.46 27.23 o 2 3 0 2096.95 2226.11 40.95 o 3 3 0 11596.32 11780.74 175.83 o 4 3 0 1079.36 1094.99 24.66 o 5 3 0 0.44 15.37 5.64 o 6 3 0 85.83 81.24 11.87 o 7 3 0 0.16 -12.42 12.42 o 8 3 0 67.03 50.25 83.00 o 9 3 0 26.44 20.08 64.26 o 10 3 0 12.62 0.00 38.82 o -10 4 0 2.11 -78.32 78.32 o -9 4 0 2.01 -16.68 41.74 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20.08 o 0 6 0 15.84 23.52 9.74 o 1 6 0 28.76 41.61 9.85 o 2 6 0 95.19 118.80 9.54 o 3 6 0 14.65 31.47 7.84 o 4 6 0 99.27 78.94 8.43 o 5 6 0 1063.72 1027.19 25.51 o 6 6 0 500.35 676.45 18.38 o 7 6 0 39.88 121.83 36.15 o 8 6 0 113.31 139.23 42.84 o 9 6 0 6.45 1.34 45.52 o -8 7 0 17.83 61.41 44.46 o -7 7 0 1.58 88.43 44.37 o -6 7 0 51.03 107.10 52.21 o -4 7 0 62.58 93.71 13.39 o -3 7 0 49.99 52.21 12.05 o -2 7 0 0.04 -8.03 12.05 o -1 7 0 0.19 33.47 14.73 o 0 7 0 145.27 145.92 20.08 o 1 7 0 209.68 182.07 22.76 o 2 7 0 78.05 80.86 15.30 o 3 7 0 52.63 51.97 15.76 o 4 7 0 111.67 121.83 20.08 o 5 7 0 208.75 152.58 16.06 o 6 7 0 469.91 493.70 19.74 o 7 7 0 4.65 28.11 37.48 o 8 7 0 109.62 136.55 44.18 o 9 7 0 11.09 111.12 56.23 o 10 7 0 62.02 -1.34 56.23 o -7 8 0 54.94 119.01 45.32 o -6 8 0 41.52 186.31 45.92 o -5 8 0 42.63 57.57 60.24 o -4 8 0 145.04 191.44 56.23 o -3 8 0 5.83 12.05 14.73 o -2 8 0 28.09 30.79 17.40 o -1 8 0 1.38 14.98 19.41 o 0 8 0 22.25 45.52 32.13 o 1 8 0 65.66 0.00 28.11 o 2 8 0 104.41 58.45 19.25 o 3 8 0 253.32 282.74 24.97 o 4 8 0 21.51 39.97 15.76 o 5 8 0 0.26 16.51 14.37 o 6 8 0 80.27 45.25 15.59 o 7 8 0 283.62 222.35 19.48 o 8 8 0 433.32 559.59 66.94 o 9 8 0 150.20 145.92 57.57 o 10 8 0 20.16 -57.57 57.57 o -6 9 0 51.09 148.45 50.14 o -5 9 0 17.05 16.18 43.42 o -4 9 0 68.24 133.77 62.92 o -3 9 0 1.03 40.04 46.19 o -2 9 0 261.99 233.68 38.04 o -1 9 0 11.98 32.26 17.56 o 0 9 0 4.18 27.23 31.13 o 1 9 0 0.05 33.26 17.20 o 2 9 0 0.67 -2.93 58.24 o 3 9 0 238.00 257.96 30.25 o 4 9 0 23.63 38.53 16.44 o 5 9 0 16.96 9.16 19.45 o 6 9 0 7.89 37.48 25.44 o 7 9 0 76.02 64.27 17.53 o 8 9 0 284.83 352.09 69.61 o 9 9 0 45.87 58.90 60.24 o -5 10 0 0.36 -9.93 50.14 o -4 10 0 38.81 -42.76 48.74 o -3 10 0 103.43 150.78 41.62 o -2 10 0 41.77 127.45 39.23 o -1 10 0 3.31 60.94 31.45 o 0 10 0 0.11 -30.57 30.57 o 1 10 0 82.69 57.21 23.97 o 2 10 0 5.51 24.95 23.15 o 3 10 0 17.47 5.95 21.73 o 4 10 0 22.12 22.69 46.19 o 5 10 0 0.55 50.87 30.79 o 6 10 0 8.58 48.19 28.11 o 8 10 0 6.25 -52.21 58.90 o -3 11 0 29.97 15.71 53.86 o -2 11 0 0.09 6.02 58.24 o -1 11 0 19.03 -2.66 44.18 o 0 11 0 0.02 -15.52 41.36 o 1 11 0 16.31 67.28 27.67 o 2 11 0 51.09 95.01 29.85 o 3 11 0 3.13 33.47 53.55 o 4 11 0 0.08 -40.16 40.16 o 5 11 0 39.00 74.97 38.82 o 6 11 0 4.39 34.81 34.81 o -1 12 0 38.75 42.84 83.00 o 0 12 0 2.99 -15.72 46.93 o 1 12 0 26.48 12.05 58.90 o 2 12 0 0.10 73.63 49.53 o 3 12 0 28.31 70.95 70.95 o 4 12 0 5.15 25.44 44.18 o -4 -12 1 0.50 32.13 48.19 o -3 -12 1 16.63 49.53 52.21 o -2 -12 1 0.07 89.70 56.23 o -1 -12 1 2.26 -20.08 58.90 o 0 -12 1 19.83 -66.94 66.94 o -6 -11 1 9.31 76.31 37.48 o -5 -11 1 0.37 54.89 34.81 o -4 -11 1 9.75 22.76 40.16 o -3 -11 1 13.91 -44.18 44.18 o -2 -11 1 13.60 58.90 49.53 o -1 -11 1 3.68 57.06 26.87 o 0 -11 1 38.44 94.04 53.55 o 1 -11 1 13.36 28.23 51.54 o 2 -11 1 92.18 242.77 48.55 o 3 -11 1 0.00 62.15 53.93 o -8 -10 1 12.40 30.79 54.89 o -6 -10 1 79.42 84.34 28.11 o -5 -10 1 0.04 -9.37 28.11 o -4 -10 1 35.89 32.13 36.15 o -3 -10 1 74.71 144.51 31.85 o -2 -10 1 220.66 274.95 50.29 o -1 -10 1 22.52 35.99 22.32 o 0 -10 1 55.17 61.19 22.65 o 1 -10 1 0.38 -2.45 21.62 o 2 -10 1 0.36 -49.02 52.88 o 3 -10 1 19.67 86.34 114.46 o 4 -10 1 28.45 58.67 105.76 o -9 -9 1 164.51 159.31 66.94 o -8 -9 1 185.66 216.88 66.94 o -7 -9 1 7.39 50.87 52.21 o -6 -9 1 76.29 73.63 22.76 o -5 -9 1 2.03 50.87 22.76 o -4 -9 1 21.93 15.11 17.58 o -3 -9 1 20.95 2.09 19.29 o -2 -9 1 85.47 90.36 26.35 o -1 -9 1 26.96 36.60 17.88 o 0 -9 1 73.79 33.93 18.93 o 1 -9 1 7.53 18.80 16.55 o 2 -9 1 97.58 133.53 22.15 o 3 -9 1 8.39 13.67 34.14 o 4 -9 1 66.81 70.34 41.17 o 5 -9 1 24.72 50.19 60.91 o 6 -9 1 13.66 72.47 135.88 o -10 -8 1 0.20 58.90 62.92 o -9 -8 1 3.91 33.47 54.89 o -8 -8 1 182.63 132.54 56.23 o -7 -8 1 14.22 -17.40 41.50 o -6 -8 1 22.34 29.85 12.74 o -5 -8 1 36.31 44.67 14.07 o -4 -8 1 309.87 268.35 18.97 o -3 -8 1 406.33 359.20 43.96 o -2 -8 1 14.39 22.45 21.53 o -1 -8 1 2.07 12.81 14.37 o 0 -8 1 119.79 125.62 40.83 o 1 -8 1 0.04 -10.71 20.08 o 2 -8 1 42.68 46.07 21.64 o 3 -8 1 209.69 241.26 40.83 o 4 -8 1 29.40 69.44 39.48 o 5 -8 1 40.03 88.79 40.67 o 6 -8 1 0.22 28.99 47.80 o 7 -8 1 8.41 -12.72 45.44 o -10 -7 1 10.04 48.19 58.90 o -9 -7 1 17.98 -5.35 50.87 o -8 -7 1 31.78 20.08 40.16 o -7 -7 1 668.98 749.70 70.95 o -6 -7 1 633.40 606.19 35.63 o -5 -7 1 61.13 66.77 14.79 o -4 -7 1 368.63 304.66 20.20 o -3 -7 1 7.63 23.29 14.69 o -2 -7 1 297.51 274.36 24.77 o -1 -7 1 197.14 165.07 18.30 o 0 -7 1 66.61 34.14 13.78 o 1 -7 1 323.14 332.01 28.11 o 2 -7 1 12.93 9.37 14.73 o 3 -7 1 97.85 105.67 15.68 o 5 -7 1 28.34 91.03 52.21 o 6 -7 1 17.29 113.79 53.55 o 7 -7 1 0.01 57.20 47.83 o 8 -7 1 5.83 73.87 46.68 o -9 -6 1 8.57 -46.86 46.86 o -8 -6 1 0.14 -40.16 40.16 o -7 -6 1 879.79 942.47 70.95 o -6 -6 1 497.70 410.99 46.86 o -5 -6 1 265.93 248.38 12.79 o -4 -6 1 125.00 118.48 11.80 o -3 -6 1 47.95 42.08 7.74 o -2 -6 1 189.78 205.95 11.36 o -1 -6 1 52.66 32.61 11.80 o 0 -6 1 35.35 31.71 9.15 o 1 -6 1 2.37 -12.05 12.05 o 6 -6 1 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364.69 259.31 44.85 o 7 -4 1 5.21 99.07 58.90 o 8 -4 1 6.68 33.65 28.48 o 9 -4 1 1.43 4.41 37.17 o 10 -4 1 28.38 49.93 46.68 o -9 -3 1 6.40 24.77 23.44 o -8 -3 1 12.06 40.07 33.74 o -7 -3 1 22.73 69.09 19.76 o -6 -3 1 88.59 80.85 6.76 o -5 -3 1 20.55 9.60 4.59 o -4 -3 1 1657.14 1655.57 44.14 o -3 -3 1 1515.81 1446.67 31.90 o -2 -3 1 1901.92 1754.86 38.15 o -1 -3 1 2803.57 2866.94 43.11 o 0 -3 1 428.02 396.61 13.83 o 1 -3 1 642.70 686.65 20.39 o 2 -3 1 2856.10 3148.26 64.59 o 3 -3 1 16.91 33.86 7.31 o 4 -3 1 226.65 292.78 19.05 o 5 -3 1 34.30 26.95 12.28 o 6 -3 1 10.22 -6.30 30.12 o 7 -3 1 16.66 54.89 46.86 o 8 -3 1 321.84 382.46 42.88 o 9 -3 1 19.66 92.29 47.46 o 10 -3 1 0.20 43.34 40.85 o -9 -2 1 60.93 81.55 48.86 o -8 -2 1 19.41 35.32 18.00 o -7 -2 1 40.86 24.32 18.45 o -6 -2 1 17.76 29.65 6.53 o -5 -2 1 640.80 557.38 12.51 o -4 -2 1 80.98 88.93 8.34 o -3 -2 1 46.56 86.37 6.60 o -2 -2 1 14593.42 14558.73 312.34 o -1 -2 1 11812.23 12126.43 235.55 o 0 -2 1 3974.06 3931.45 70.25 o 1 -2 1 11995.47 11344.54 192.74 o 2 -2 1 2769.37 2796.78 74.20 o 3 -2 1 441.75 472.89 27.53 o 4 -2 1 83.92 66.98 11.93 o 5 -2 1 579.01 446.86 40.94 o 6 -2 1 71.13 71.28 14.68 o 7 -2 1 178.87 147.79 29.16 o 8 -2 1 123.60 99.45 28.92 o 9 -2 1 20.44 -16.25 64.93 o 10 -2 1 13.54 -32.78 38.26 o 11 -2 1 0.34 78.99 61.58 o -9 -1 1 0.89 14.64 28.35 o -8 -1 1 16.81 13.21 19.77 o -7 -1 1 11.47 10.23 10.41 o -6 -1 1 12.81 35.80 9.41 o -5 -1 1 1.35 16.85 6.37 o -4 -1 1 66.39 102.65 7.08 o -3 -1 1 378.72 372.17 8.08 o -2 -1 1 4348.44 4299.50 65.85 o -1 -1 1 3910.16 4035.43 178.49 o 2 -1 1 594.68 688.16 18.18 o 3 -1 1 52.54 89.19 13.20 o 4 -1 1 375.28 389.57 20.88 o 5 -1 1 78.67 72.67 13.74 o 6 -1 1 21.87 21.70 17.97 o 7 -1 1 170.74 163.52 17.48 o 8 -1 1 34.07 82.35 32.14 o 9 -1 1 5.03 -33.47 46.86 o 10 -1 1 15.84 136.55 68.28 o 11 -1 1 0.36 -19.34 52.88 o -9 0 1 3.01 70.95 44.18 o -8 0 1 55.01 79.74 33.27 o -7 0 1 186.71 153.49 20.15 o -6 0 1 196.43 171.02 13.10 o -5 0 1 1847.90 1961.00 58.07 o -4 0 1 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