#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018104.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_2018104_Fobs loop_ _publ_author_name 'Bats, Jan W.' 'Br\"uning, J\"urgen' 'Schmidt, Martin U.' _publ_section_title ; 1,5-Dianilinopentane-1,3,5-trione: a crystal structure containing two polymorphic domains ; _journal_coeditor_code GG3256 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o212 _journal_page_last o218 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.560 _cell_angle_gamma 90.000 _cell_length_a 17.6547 _cell_length_b 9.8640 _cell_length_c 33.3982 _exptl_crystal_F_000 2496.00 _reflns_d_resolution_high 0.7054 _[local]_cod_data_source_file gg3256Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ia in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 859.69 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 7.43 -20.10 33.35 o 4 0 0 54833.80 55690.89 1481.94 o 6 0 0 22.99 -1.17 43.06 o 8 0 0 18031.14 20401.27 590.21 o 10 0 0 12.84 20.83 76.95 o 12 0 0 4587.72 4383.45 282.62 o 14 0 0 70.09 109.81 136.02 o 16 0 0 616.75 413.77 169.65 o 18 0 0 76.40 -30.04 212.19 o 20 0 0 595.20 249.87 283.41 o 22 0 0 14.88 -250.53 352.06 o 24 0 0 546.98 1170.88 714.66 o 1 1 0 4.60 10.57 40.31 o 3 1 0 89.79 77.00 42.16 o 5 1 0 29223.29 24480.15 1358.04 o 7 1 0 579.13 542.94 76.31 o 9 1 0 5789.23 5566.79 363.02 o 11 1 0 3103.56 2817.61 191.61 o 13 1 0 224.31 155.17 166.32 o 15 1 0 2.27 11.17 193.40 o 17 1 0 524.55 91.95 271.52 o 19 1 0 42.85 65.17 455.36 o 21 1 0 0.67 367.69 448.60 o 23 1 0 2.68 -225.47 903.21 o 0 2 0 0.05 -27.38 30.69 o 2 2 0 11727.18 11786.17 254.05 o 4 2 0 0.20 14.98 35.30 o 6 2 0 1219.02 1169.13 56.87 o 8 2 0 3.18 -33.70 54.79 o 10 2 0 27335.34 28814.84 628.66 o 12 2 0 0.29 3.53 69.93 o 14 2 0 44098.29 44613.41 1135.29 o 16 2 0 0.10 -17.14 127.91 o 18 2 0 1653.92 1748.39 219.73 o 20 2 0 12.84 -95.81 216.31 o 22 2 0 1494.61 1907.78 395.14 o 24 2 0 1.25 -94.94 717.30 o 1 3 0 4265.56 3665.83 258.07 o 3 3 0 53.64 91.70 71.94 o 5 3 0 1410.14 1372.88 113.48 o 7 3 0 4999.05 4402.56 378.21 o 9 3 0 0.80 136.63 133.76 o 11 3 0 1287.28 1371.36 185.92 o 13 3 0 2438.14 2644.76 290.47 o 15 3 0 0.66 1.67 243.90 o 17 3 0 162.41 175.23 288.79 o 19 3 0 65.36 -26.33 306.10 o 21 3 0 1031.28 530.75 452.61 o 23 3 0 54.59 209.87 672.29 o 0 4 0 67790.08 69198.63 1853.14 o 2 4 0 12.30 -18.20 36.48 o 4 4 0 42865.69 44024.81 902.26 o 6 4 0 13.58 -17.16 48.10 o 8 4 0 486.83 673.88 75.92 o 10 4 0 34.45 -34.53 85.67 o 12 4 0 6301.88 6570.08 245.49 o 14 4 0 21.52 -29.96 97.46 o 16 4 0 1206.86 962.89 172.58 o 18 4 0 3.95 -8.78 153.79 o 20 4 0 21.45 -133.53 228.97 o 22 4 0 8.68 424.73 320.88 o 1 5 0 12169.48 10920.68 712.22 o 3 5 0 19.82 -70.63 89.79 o 5 5 0 32.38 1.73 110.29 o 7 5 0 1328.33 1244.48 162.82 o 9 5 0 0.22 51.95 144.42 o 11 5 0 7.02 130.03 189.57 o 13 5 0 18.71 -0.02 205.15 o 15 5 0 234.84 172.55 264.22 o 17 5 0 100.99 323.75 330.94 o 19 5 0 89.86 267.98 371.73 o 21 5 0 559.21 164.99 549.28 o 0 6 0 33.64 4.02 86.71 o 2 6 0 2591.87 2806.28 131.07 o 4 6 0 1.59 108.80 88.61 o 6 6 0 6135.80 6633.57 219.03 o 8 6 0 42.74 66.76 93.58 o 10 6 0 2278.81 2312.83 186.58 o 12 6 0 119.68 82.86 128.97 o 14 6 0 131.94 72.72 137.30 o 16 6 0 24.87 13.79 155.57 o 18 6 0 1849.90 2077.85 293.37 o 20 6 0 0.02 -40.82 229.01 o 1 7 0 789.03 910.35 186.07 o 3 7 0 28.42 -11.48 143.56 o 5 7 0 183.71 232.07 188.01 o 7 7 0 44.17 113.60 179.57 o 9 7 0 931.81 628.06 274.10 o 11 7 0 164.76 -44.47 237.94 o 13 7 0 78.98 90.91 311.45 o 15 7 0 267.19 342.98 344.56 o 17 7 0 64.89 -269.80 357.28 o 19 7 0 15.26 336.86 481.77 o 21 7 0 39.65 348.10 731.74 o 0 8 0 3222.38 3255.00 285.46 o 2 8 0 31.10 -39.21 84.90 o 4 8 0 2.62 70.65 97.62 o 6 8 0 14.89 -24.69 100.70 o 8 8 0 12011.66 11912.15 459.34 o 10 8 0 28.62 -63.92 127.39 o 12 8 0 120.90 -44.95 143.48 o 14 8 0 0.27 51.61 169.61 o 16 8 0 271.86 177.81 193.60 o 18 8 0 9.28 -158.05 221.65 o 1 9 0 17.76 81.83 208.66 o 3 9 0 15.28 -187.69 187.69 o 5 9 0 262.43 515.30 270.66 o 7 9 0 255.34 571.46 282.40 o 9 9 0 5.11 17.74 274.62 o 11 9 0 16.41 -24.02 278.09 o 13 9 0 118.97 182.06 359.82 o 15 9 0 388.20 251.98 401.06 o 17 9 0 7.72 520.56 476.97 o 0 10 0 10.19 79.26 192.94 o 2 10 0 944.92 885.78 162.23 o 4 10 0 0.04 13.12 143.16 o 6 10 0 1974.08 2173.79 267.29 o 8 10 0 0.15 58.08 165.91 o 10 10 0 103.01 65.16 169.51 o 12 10 0 0.48 -20.78 169.51 o 14 10 0 108.91 179.08 225.35 o 16 10 0 0.98 -57.33 273.02 o 1 11 0 41.46 111.35 273.98 o 3 11 0 11.80 -45.34 289.70 o 5 11 0 0.13 102.66 362.44 o 7 11 0 20.35 -142.34 364.95 o 9 11 0 2.65 -23.89 375.14 o 11 11 0 18.58 316.94 486.12 o 13 11 0 121.33 -189.23 439.12 o 0 12 0 722.90 444.45 269.09 o 2 12 0 21.72 -183.39 183.39 o 4 12 0 82.02 -73.87 204.66 o 6 12 0 7.60 78.16 286.07 o 8 12 0 2414.83 2332.12 373.43 o 10 12 0 1.32 112.75 263.39 o 1 13 0 2.52 -96.69 422.09 o 3 13 0 12.73 -421.28 421.28 o 5 13 0 0.40 -210.01 459.88 o 7 13 0 2.63 1342.32 731.69 o -23 1 1 253.47 -195.02 674.60 o -21 1 1 5.34 -37.34 428.72 o -19 1 1 73.83 445.07 366.54 o -17 1 1 706.46 551.84 270.49 o -15 1 1 1677.28 1460.93 252.72 o -13 1 1 36.93 -92.41 169.06 o -11 1 1 2014.36 1937.87 177.39 o -9 1 1 9970.61 8885.48 493.56 o -7 1 1 47.38 68.39 67.70 o -5 1 1 2895.01 2481.24 182.92 o -3 1 1 118.75 19.69 44.31 o -1 1 1 38.89 56.67 43.84 o 1 1 1 29.04 86.50 273.52 o 3 1 1 282.43 206.97 53.39 o 5 1 1 54373.04 45397.23 2531.16 o 7 1 1 1954.87 1974.08 137.68 o 9 1 1 2102.91 2040.61 145.96 o 11 1 1 1710.65 1418.58 171.30 o 13 1 1 334.93 348.65 176.81 o 15 1 1 1023.19 919.15 256.39 o 17 1 1 698.81 599.18 312.60 o 19 1 1 65.36 -397.58 409.25 o 21 1 1 0.05 -331.04 526.37 o 23 1 1 17.49 276.79 680.15 o -24 2 1 44.00 354.23 483.44 o -22 2 1 2654.52 2308.44 411.55 o -20 2 1 0.53 -142.36 202.58 o -18 2 1 2340.94 2092.77 237.56 o -16 2 1 2.65 44.27 127.49 o -14 2 1 13.34 70.90 99.06 o -12 2 1 8.99 25.23 79.66 o -10 2 1 15165.56 16628.14 391.68 o -8 2 1 3.78 -38.72 44.39 o -6 2 1 760.13 808.57 62.68 o -4 2 1 0.83 58.65 35.36 o -2 2 1 130308.44 123788.89 2279.44 o 0 2 1 8.71 -9.59 28.46 o 2 2 1 1369.95 1448.92 58.49 o 4 2 1 0.31 68.44 39.82 o 6 2 1 83116.60 82744.93 1559.31 o 8 2 1 19.25 -2.46 51.22 o 10 2 1 7756.02 8749.42 239.29 o 12 2 1 9.12 16.89 85.78 o 14 2 1 1527.52 1466.15 156.71 o 16 2 1 1.37 -21.08 137.03 o 18 2 1 9016.59 9035.26 476.99 o 20 2 1 33.22 -78.20 266.83 o 22 2 1 236.34 526.09 325.88 o -23 3 1 57.11 232.79 676.44 o -21 3 1 527.31 637.75 659.76 o -19 3 1 62.10 384.42 374.22 o -17 3 1 489.80 356.12 301.29 o -15 3 1 2.41 102.48 252.27 o -13 3 1 576.15 375.86 181.27 o -11 3 1 162.21 282.09 153.44 o -9 3 1 39.09 97.12 118.86 o -7 3 1 10202.03 8891.94 731.61 o -5 3 1 1904.09 1966.78 125.60 o -3 3 1 6.82 15.64 76.25 o -1 3 1 1436.27 1235.35 128.45 o 1 3 1 18213.17 14761.77 903.49 o 3 3 1 324.84 263.55 80.92 o 5 3 1 721.29 740.31 103.46 o 7 3 1 439.79 203.06 102.46 o 9 3 1 26.33 24.35 119.93 o 11 3 1 2236.07 2560.68 205.24 o 13 3 1 3170.30 3334.69 342.98 o 15 3 1 1.08 -193.34 221.19 o 17 3 1 4.41 194.84 268.32 o 19 3 1 458.91 494.86 423.42 o 21 3 1 1036.27 1079.58 539.59 o 23 3 1 98.55 368.53 810.38 o -22 4 1 8.91 6.87 310.47 o -20 4 1 258.45 240.84 237.40 o -18 4 1 13.29 157.24 167.10 o -16 4 1 21076.85 21851.17 639.91 o -14 4 1 0.17 -41.41 107.34 o -12 4 1 658.57 418.15 102.94 o -10 4 1 0.01 3.60 66.85 o -8 4 1 431.18 339.99 57.95 o -6 4 1 8.43 18.06 50.50 o -4 4 1 27183.49 27275.70 577.87 o -2 4 1 0.11 1.64 36.72 o 0 4 1 1779.61 1968.42 80.93 o 2 4 1 10.89 25.46 40.74 o 4 4 1 1044.58 898.12 71.72 o 6 4 1 12.89 46.70 55.26 o 8 4 1 190.39 301.19 69.56 o 10 4 1 4.68 13.69 70.92 o 12 4 1 18616.17 19139.89 546.65 o 14 4 1 39.60 -32.72 109.01 o 16 4 1 1331.90 902.08 176.90 o 18 4 1 12.11 -150.12 150.12 o 20 4 1 128.78 2.29 221.74 o 22 4 1 7.94 -77.72 384.48 o -21 5 1 380.47 847.56 627.92 o -19 5 1 211.49 311.61 404.89 o -17 5 1 59.53 -315.64 315.64 o -15 5 1 5.43 206.39 273.07 o -13 5 1 97.23 75.35 200.96 o -11 5 1 54.83 111.24 159.84 o -9 5 1 10.31 56.52 155.28 o -7 5 1 906.25 690.33 149.84 o -5 5 1 0.25 -70.80 96.80 o -3 5 1 3000.20 3060.04 227.36 o -1 5 1 8789.31 7779.85 585.54 o 1 5 1 10189.79 8925.96 534.85 o 3 5 1 1519.56 1421.19 138.41 o 5 5 1 18.88 85.95 110.55 o 7 5 1 974.62 926.12 151.77 o 9 5 1 0.31 317.50 168.31 o 11 5 1 9.80 -5.28 182.02 o 13 5 1 80.78 5.24 222.96 o 15 5 1 138.00 -29.31 241.07 o 17 5 1 61.35 -62.08 310.90 o 19 5 1 0.17 -245.23 366.47 o 21 5 1 288.67 749.97 611.52 o -22 6 1 138.43 101.53 483.91 o -20 6 1 12.35 255.98 252.18 o -18 6 1 21.84 -66.50 192.59 o -16 6 1 13.93 -67.06 147.02 o -14 6 1 4180.60 4279.82 276.02 o -12 6 1 0.55 -56.67 116.37 o -10 6 1 243.61 204.19 99.99 o -8 6 1 1.26 8.02 85.59 o -6 6 1 1725.08 1745.10 122.63 o -4 6 1 66.82 71.56 70.77 o -2 6 1 1051.09 1139.04 95.67 o 0 6 1 14.17 35.12 60.03 o 2 6 1 345.21 354.37 65.98 o 4 6 1 4.48 -4.38 67.98 o 6 6 1 14321.55 15581.63 396.12 o 8 6 1 5.19 -12.49 90.68 o 10 6 1 13278.48 13102.94 446.70 o 12 6 1 2.92 -15.14 121.63 o 14 6 1 1623.12 1653.78 206.73 o 16 6 1 3.14 77.65 188.64 o 18 6 1 844.92 497.80 230.43 o 20 6 1 3.84 -58.73 223.66 o -21 7 1 0.09 361.93 761.87 o -19 7 1 45.01 -129.65 450.14 o -17 7 1 16.15 99.02 360.68 o -15 7 1 118.66 387.80 351.29 o -13 7 1 131.74 -77.66 258.06 o -11 7 1 242.38 451.43 277.93 o -9 7 1 89.35 8.28 183.21 o -7 7 1 0.02 123.87 184.20 o -5 7 1 509.12 430.73 190.39 o -3 7 1 12.85 115.28 150.34 o -1 7 1 839.23 731.49 190.12 o 1 7 1 396.53 542.87 182.26 o 3 7 1 228.10 10.23 156.85 o 5 7 1 5.40 -140.22 149.01 o 7 7 1 97.35 -149.62 189.33 o 9 7 1 2331.31 2450.09 343.75 o 11 7 1 29.82 114.79 262.34 o 13 7 1 15.70 12.50 270.60 o 15 7 1 589.75 784.16 371.17 o 17 7 1 170.18 18.64 398.88 o 19 7 1 0.73 -53.21 502.45 o -20 8 1 2.26 744.99 630.27 o -18 8 1 0.86 -169.76 213.73 o -16 8 1 44.44 115.35 197.69 o -14 8 1 39.12 -152.57 152.57 o -12 8 1 7.72 -6.31 143.52 o -10 8 1 9.28 80.83 155.58 o -8 8 1 103.09 243.42 127.88 o -6 8 1 6.83 -74.98 89.63 o -4 8 1 5323.28 5195.11 229.32 o -2 8 1 58.39 69.89 118.64 o 0 8 1 9400.43 9617.97 340.68 o 2 8 1 19.85 44.70 105.59 o 4 8 1 1712.30 1674.59 150.61 o 6 8 1 9.87 -89.73 89.73 o 8 8 1 737.14 806.55 167.69 o 10 8 1 45.51 40.70 143.65 o 12 8 1 187.61 115.31 155.77 o 14 8 1 0.64 89.67 168.24 o 16 8 1 667.20 635.58 227.95 o 18 8 1 67.32 178.01 229.84 o -17 9 1 7.96 37.29 467.05 o -15 9 1 904.06 664.21 413.25 o -13 9 1 92.84 141.81 327.63 o -11 9 1 8.87 -221.21 283.07 o -9 9 1 21.15 -209.77 257.83 o -7 9 1 922.49 857.83 269.41 o -5 9 1 117.60 114.34 229.92 o -3 9 1 35.85 26.73 199.55 o -1 9 1 75.50 26.63 221.97 o 1 9 1 81.12 122.52 225.18 o 3 9 1 1.64 -47.30 253.23 o 5 9 1 295.80 338.17 238.18 o 7 9 1 42.59 328.51 275.77 o 9 9 1 2.65 217.04 426.91 o 11 9 1 0.00 -229.39 273.02 o 13 9 1 197.23 311.93 347.56 o 15 9 1 6.84 -1.11 451.01 o 17 9 1 46.51 113.12 463.21 o -16 10 1 11.14 -212.65 214.01 o -14 10 1 0.93 23.68 266.06 o -12 10 1 58.92 -54.92 177.72 o -10 10 1 772.69 805.62 215.48 o -8 10 1 46.79 -61.99 151.11 o -6 10 1 130.87 71.01 150.67 o -4 10 1 23.98 -100.93 132.38 o -2 10 1 692.02 673.30 154.78 o 0 10 1 20.92 -78.26 116.29 o 2 10 1 476.63 448.22 149.93 o 4 10 1 23.99 -32.08 141.57 o 6 10 1 802.52 700.80 212.04 o 8 10 1 109.00 37.96 181.00 o 10 10 1 168.10 104.29 201.05 o 12 10 1 79.53 167.35 229.25 o 14 10 1 950.05 1225.83 295.63 o 16 10 1 2.99 138.67 307.67 o -13 11 1 49.88 74.61 463.12 o -11 11 1 4.73 360.27 436.33 o -9 11 1 2.39 67.93 340.69 o -7 11 1 2.47 -180.00 333.69 o -5 11 1 7.41 -6.18 360.06 o -3 11 1 0.24 -261.91 261.91 o -1 11 1 103.11 -243.68 264.80 o 1 11 1 2.73 -203.34 276.17 o 3 11 1 52.72 -267.11 267.11 o 5 11 1 17.84 -58.62 356.18 o 7 11 1 62.33 267.89 400.41 o 9 11 1 15.17 140.14 387.44 o 11 11 1 2.51 -125.66 413.68 o 13 11 1 8.93 451.14 498.06 o -10 12 1 78.21 279.45 264.44 o -8 12 1 8.61 -3.90 252.44 o -6 12 1 3.15 52.43 215.71 o -4 12 1 31.41 -38.05 193.50 o -2 12 1 2.09 14.75 172.00 o 0 12 1 1.07 -45.23 169.34 o 2 12 1 3.17 -64.62 164.43 o 4 12 1 2.78 -63.81 210.39 o 6 12 1 30.19 -69.68 208.16 o 8 12 1 84.92 65.94 231.98 o 10 12 1 126.46 137.96 263.58 o -7 13 1 5.75 -309.23 677.82 o -5 13 1 53.16 -311.50 477.13 o -3 13 1 0.64 702.93 629.28 o -1 13 1 5.19 15.75 365.87 o 1 13 1 0.36 -61.40 466.31 o 3 13 1 5.47 234.62 574.45 o 5 13 1 3.02 -170.27 425.79 o 7 13 1 2.26 204.65 705.09 o -24 0 2 13.71 595.99 634.23 o -22 0 2 41.17 -56.70 416.66 o -20 0 2 2400.11 2807.85 394.88 o -18 0 2 175.24 353.78 263.45 o -16 0 2 6087.29 5322.06 328.94 o -14 0 2 2.48 3.00 121.29 o -12 0 2 9407.10 9798.06 411.60 o -10 0 2 1.80 -53.03 73.94 o -8 0 2 18906.29 20491.53 592.97 o -6 0 2 38.51 26.19 50.62 o -4 0 2 739063.88 672950.50 17585.98 o -2 0 2 0.29 -18.78 24.65 o 2 0 2 7.60 -36.05 36.05 o 4 0 2 39622.34 35026.35 945.34 o 6 0 2 3.18 47.66 57.00 o 8 0 2 35898.14 35477.57 983.88 o 10 0 2 2.38 56.31 77.12 o 12 0 2 12666.32 12740.20 498.83 o 14 0 2 29.16 30.13 131.86 o 16 0 2 11552.36 11110.56 622.41 o 18 0 2 0.40 -86.34 201.99 o 20 0 2 202.62 -135.67 339.30 o 22 0 2 2.42 249.21 460.18 o -23 1 2 325.63 259.20 671.51 o -21 1 2 45.33 242.22 463.26 o -19 1 2 23.97 -49.02 343.20 o -17 1 2 680.34 649.36 264.83 o -15 1 2 3912.20 4228.03 313.70 o -13 1 2 480.39 197.77 157.69 o -11 1 2 609.69 415.54 135.52 o -9 1 2 8446.94 7935.38 565.55 o -7 1 2 1265.36 1239.48 107.90 o -5 1 2 3955.63 3580.31 365.71 o -3 1 2 367.41 339.52 39.94 o -1 1 2 58.59 -44.12 44.12 o 1 1 2 26.14 6.16 49.11 o 3 1 2 0.64 30.51 46.78 o 5 1 2 56526.59 46973.41 2480.75 o 7 1 2 2213.11 2226.91 141.66 o 9 1 2 16.30 82.29 93.62 o 11 1 2 216.95 113.53 123.01 o 13 1 2 512.25 122.30 167.23 o 15 1 2 3677.42 3658.78 341.94 o 17 1 2 185.98 323.56 356.44 o 19 1 2 95.82 109.28 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