#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180850 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018105.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_2018105_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 93.733 _cell_angle_gamma 90.000 _cell_length_a 17.6547 _cell_length_b 9.8640 _cell_length_c 32.7904 _exptl_crystal_F_000 2496.00 _reflns_d_resolution_high 0.7055 _cod_data_source_file gg3256Ibsup3.hkl _cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ib in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 859.43 _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 0.07 -58.24 58.24 o 4 0 0 738612.69 671159.56 17539.09 o 6 0 0 5.74 -12.29 49.27 o 8 0 0 12129.28 13139.32 402.74 o 10 0 0 0.46 -7.19 71.65 o 12 0 0 2194.92 2102.30 186.68 o 14 0 0 2.42 36.30 117.40 o 16 0 0 8221.77 8880.77 437.67 o 18 0 0 13.78 327.08 194.47 o 20 0 0 3511.59 3796.60 355.61 o 22 0 0 17.39 233.06 337.32 o 1 1 0 25.26 -66.74 66.74 o 3 1 0 318.60 130.31 69.07 o 5 1 0 12080.64 8541.25 1077.87 o 7 1 0 1972.13 1483.61 192.89 o 9 1 0 292.70 137.37 125.34 o 11 1 0 736.17 380.30 246.62 o 13 1 0 14.49 34.08 192.11 o 15 1 0 1305.04 1317.11 310.46 o 17 1 0 25.35 159.02 300.78 o 19 1 0 29.65 258.36 321.95 o 21 1 0 9.65 730.56 766.54 o 23 1 0 4.82 -562.83 829.58 o 0 2 0 0.01 -27.10 30.78 o 2 2 0 130519.55 123459.06 2273.48 o 4 2 0 0.09 -6.06 33.30 o 6 2 0 8143.21 7943.75 198.51 o 8 2 0 11.58 19.26 52.52 o 10 2 0 11654.73 11699.72 295.61 o 12 2 0 1.05 -59.59 70.34 o 14 2 0 682.01 723.54 106.63 o 16 2 0 0.05 13.81 116.04 o 18 2 0 31.05 131.75 145.88 o 20 2 0 13.92 105.24 211.99 o 22 2 0 0.42 -199.27 296.03 o 24 2 0 9.37 86.30 418.05 o 1 3 0 283.00 392.19 92.98 o 3 3 0 1.18 108.38 102.59 o 5 3 0 412.93 314.28 108.70 o 7 3 0 3678.20 3925.40 320.46 o 9 3 0 57.79 -24.64 150.11 o 11 3 0 476.38 531.79 197.55 o 13 3 0 439.61 494.79 225.84 o 15 3 0 4.90 -15.15 257.76 o 17 3 0 6.90 313.28 330.63 o 19 3 0 54.18 -458.01 458.01 o 21 3 0 377.72 231.82 570.17 o 23 3 0 7.58 162.21 967.92 o 0 4 0 67693.35 69013.80 1848.21 o 2 4 0 18.40 2.34 36.50 o 4 4 0 1647.88 1717.58 78.74 o 6 4 0 34.93 2.48 48.40 o 8 4 0 21749.56 22763.20 472.96 o 10 4 0 3.32 -18.29 65.09 o 12 4 0 43.17 35.40 89.88 o 14 4 0 0.03 40.67 89.32 o 16 4 0 387.82 404.11 140.22 o 18 4 0 27.57 -52.11 153.12 o 20 4 0 11.33 -158.17 212.95 o 22 4 0 40.17 -314.92 340.82 o 1 5 0 11317.05 10184.56 827.99 o 3 5 0 5142.92 5406.05 537.09 o 5 5 0 21.95 3.70 135.06 o 7 5 0 680.24 354.37 174.26 o 9 5 0 282.75 115.51 218.51 o 11 5 0 12.55 158.33 238.38 o 13 5 0 17.30 19.03 226.20 o 15 5 0 270.62 141.69 284.13 o 17 5 0 16.19 75.40 428.82 o 19 5 0 223.90 -567.17 567.17 o 21 5 0 97.78 -470.75 638.85 o 0 6 0 8.50 3.87 86.54 o 2 6 0 1044.72 1136.78 95.41 o 4 6 0 14.69 21.29 64.39 o 6 6 0 3323.36 3749.72 161.87 o 8 6 0 31.49 35.50 88.10 o 10 6 0 3727.41 3491.11 189.21 o 12 6 0 9.91 36.53 90.88 o 14 6 0 10428.33 10507.30 374.53 o 16 6 0 25.75 91.04 141.50 o 18 6 0 1735.82 1741.03 259.08 o 20 6 0 12.93 12.76 206.69 o 22 6 0 140.26 802.39 558.30 o 1 7 0 970.19 992.09 260.37 o 3 7 0 93.83 180.36 212.51 o 5 7 0 1272.20 1036.98 270.38 o 7 7 0 9.60 -22.11 243.99 o 9 7 0 4863.60 5309.81 453.97 o 11 7 0 11.32 -90.00 268.17 o 13 7 0 38.28 -173.26 338.47 o 15 7 0 217.84 234.28 409.80 o 17 7 0 126.91 -12.17 560.16 o 19 7 0 2.96 0.38 836.95 o 21 7 0 50.25 -151.04 1229.88 o 0 8 0 3207.51 3246.03 284.90 o 2 8 0 5.46 69.73 118.19 o 4 8 0 2409.33 2467.54 173.88 o 6 8 0 0.68 38.06 106.60 o 8 8 0 22917.32 23079.50 660.56 o 10 8 0 0.82 -79.29 108.68 o 12 8 0 16356.56 16193.57 593.74 o 14 8 0 2.72 -108.42 168.73 o 16 8 0 5762.21 5962.95 388.30 o 18 8 0 1.03 79.08 329.02 o 20 8 0 268.20 553.81 649.10 o 1 9 0 18.67 201.29 286.53 o 3 9 0 0.72 39.41 286.51 o 5 9 0 22.13 378.38 353.50 o 7 9 0 0.67 -26.24 290.26 o 9 9 0 0.05 -34.69 363.84 o 11 9 0 96.92 -45.20 489.11 o 13 9 0 81.44 316.71 476.78 o 15 9 0 1452.51 1565.20 610.85 o 17 9 0 195.62 -129.25 1028.16 o 0 10 0 160.72 79.21 192.26 o 2 10 0 719.53 671.50 154.40 o 4 10 0 158.90 -18.52 150.13 o 6 10 0 262.26 217.67 154.51 o 8 10 0 136.51 7.20 198.93 o 10 10 0 11.39 78.24 172.82 o 12 10 0 16.33 -16.84 196.48 o 14 10 0 59.61 -72.35 207.21 o 16 10 0 0.11 -238.09 345.11 o 1 11 0 59.23 223.22 462.89 o 3 11 0 20.23 -153.43 407.24 o 5 11 0 6.88 443.89 457.24 o 7 11 0 18.09 -44.44 569.62 o 9 11 0 113.25 198.76 503.30 o 11 11 0 0.01 368.10 621.25 o 13 11 0 10.68 964.97 664.07 o 15 11 0 0.04 303.87 1727.95 o 0 12 0 674.58 443.73 268.21 o 2 12 0 39.92 14.52 171.43 o 4 12 0 4.16 -47.69 174.91 o 6 12 0 2.69 -60.72 221.21 o 8 12 0 267.12 68.60 250.51 o 10 12 0 0.13 -204.38 234.54 o 12 12 0 5.67 -305.67 440.53 o 1 13 0 8.89 -336.83 478.36 o 3 13 0 0.64 -654.05 737.38 o 5 13 0 2.64 76.14 698.14 o 7 13 0 0.10 69.82 867.61 o -23 1 1 63.12 -152.84 1436.66 o -21 1 1 46.30 253.56 550.93 o -19 1 1 22.84 189.76 343.57 o -17 1 1 103.04 51.05 297.46 o -15 1 1 138.18 -34.46 273.94 o -13 1 1 150.52 146.36 212.40 o -11 1 1 162.80 187.02 172.95 o -9 1 1 738.75 820.45 140.82 o -7 1 1 1946.18 1484.89 185.28 o -5 1 1 87.64 144.30 105.37 o -3 1 1 0.07 40.05 71.79 o -1 1 1 1.74 5.28 54.72 o 1 1 1 49.92 23.54 67.48 o 3 1 1 223.07 177.24 50.90 o 5 1 1 23071.21 16205.58 1778.59 o 7 1 1 1152.98 963.19 125.09 o 9 1 1 1702.48 1557.19 181.00 o 11 1 1 615.99 489.06 183.12 o 13 1 1 60.25 109.78 201.89 o 15 1 1 1473.78 1183.65 295.84 o 17 1 1 1.34 -35.98 291.86 o 19 1 1 21.11 424.73 345.67 o 21 1 1 38.57 -574.55 574.55 o 23 1 1 59.22 917.32 988.55 o -24 2 1 7.88 5.39 582.58 o -22 2 1 1190.15 1666.28 380.35 o -20 2 1 10.04 -29.70 186.19 o -18 2 1 10185.32 10047.50 384.72 o -16 2 1 0.71 4.54 107.49 o -14 2 1 3068.72 2860.78 166.07 o -12 2 1 22.84 2.63 74.60 o -10 2 1 8333.78 8038.88 224.17 o -8 2 1 0.01 -48.71 49.36 o -6 2 1 6496.25 7446.16 188.46 o -4 2 1 21.94 58.50 35.34 o -2 2 1 11740.26 11754.77 253.32 o 0 2 1 27.64 -9.45 28.34 o 2 2 1 20038.14 18580.31 365.28 o 4 2 1 15.79 5.46 27.44 o 6 2 1 32095.91 33481.60 650.96 o 8 2 1 0.24 1.98 48.04 o 10 2 1 7208.55 7718.53 219.78 o 12 2 1 0.57 1.01 69.13 o 14 2 1 1909.15 1913.00 138.02 o 16 2 1 0.05 146.57 117.91 o 18 2 1 103.02 11.64 124.16 o 20 2 1 3.01 95.71 181.60 o 22 2 1 0.01 -151.44 298.27 o 24 2 1 0.01 -377.59 604.15 o -23 3 1 4.47 126.12 1197.52 o -21 3 1 254.56 -159.49 565.51 o -19 3 1 6.99 -173.70 418.84 o -17 3 1 33.59 -162.73 320.16 o -15 3 1 1.45 -181.70 254.22 o -13 3 1 545.52 561.80 231.39 o -11 3 1 934.77 980.20 211.97 o -9 3 1 3.70 -22.50 151.57 o -7 3 1 8984.70 8893.49 626.25 o -5 3 1 1770.76 1634.20 187.47 o -3 3 1 15.70 109.83 99.78 o -1 3 1 11274.90 8515.40 1245.02 o 1 3 1 9255.66 6370.48 621.22 o 3 3 1 34.55 -38.04 92.61 o 5 3 1 58.03 94.20 98.55 o 7 3 1 322.44 349.37 101.03 o 9 3 1 97.33 165.16 160.13 o 11 3 1 98.65 124.21 178.58 o 13 3 1 124.61 386.22 225.68 o 15 3 1 0.01 254.37 293.03 o 17 3 1 109.36 -31.57 332.44 o 19 3 1 5.70 -2.22 430.88 o 21 3 1 123.12 533.00 704.70 o 23 3 1 16.32 116.87 1249.66 o -22 4 1 5.60 205.49 279.51 o -20 4 1 4.45 210.76 249.55 o -18 4 1 17.60 3.29 152.81 o -16 4 1 236.94 379.89 135.73 o -14 4 1 5.59 15.39 115.12 o -12 4 1 441.18 333.02 97.75 o -10 4 1 26.70 42.78 77.52 o -8 4 1 11883.38 12492.19 284.58 o -6 4 1 0.20 37.31 45.72 o -4 4 1 27177.13 27202.79 576.38 o -2 4 1 7.68 -18.23 36.32 o 0 4 1 1781.34 1963.42 80.80 o 2 4 1 1.24 36.79 31.60 o 4 4 1 362.90 262.17 48.40 o 6 4 1 2.65 -27.03 48.76 o 8 4 1 235.25 198.11 57.40 o 10 4 1 5.45 9.78 67.48 o 12 4 1 475.02 424.40 98.69 o 14 4 1 12.81 46.37 90.51 o 16 4 1 15.24 -36.27 117.52 o 18 4 1 71.37 61.72 180.07 o 20 4 1 79.99 104.39 223.12 o 22 4 1 17.63 2.37 383.46 o -23 5 1 171.78 -1026.70 1219.09 o -21 5 1 158.39 271.91 701.30 o -19 5 1 131.35 231.04 590.21 o -17 5 1 12.00 -108.15 363.44 o -15 5 1 101.47 -33.24 312.81 o -13 5 1 0.66 -154.25 290.17 o -11 5 1 454.28 304.12 228.69 o -9 5 1 19.54 154.32 197.01 o -7 5 1 13.39 166.46 204.67 o -5 5 1 0.18 -10.95 154.52 o -3 5 1 878.73 1074.72 229.58 o -1 5 1 11421.46 9739.94 841.68 o 1 5 1 5671.31 5109.71 460.45 o 3 5 1 8257.83 7858.86 855.65 o 5 5 1 3.11 -126.19 131.77 o 7 5 1 1530.35 1196.44 189.29 o 9 5 1 282.40 198.24 216.48 o 11 5 1 825.78 995.07 269.49 o 13 5 1 0.17 -232.11 232.11 o 15 5 1 13.65 -34.08 319.62 o 17 5 1 5.54 -93.39 440.86 o 19 5 1 102.66 -268.29 554.56 o 21 5 1 5.17 -326.10 669.86 o 23 5 1 58.42 -291.29 1224.49 o -22 6 1 462.78 574.23 344.84 o -20 6 1 8.72 -198.93 212.03 o -18 6 1 3593.68 3344.92 279.84 o -16 6 1 0.24 47.96 137.28 o -14 6 1 583.89 569.55 142.63 o -12 6 1 3.79 -52.92 98.79 o -10 6 1 13638.22 13605.59 406.39 o -8 6 1 30.72 31.33 96.16 o -6 6 1 14720.45 15167.83 388.41 o -4 6 1 47.67 71.95 70.64 o -2 6 1 2594.57 2798.73 130.57 o 0 6 1 47.55 35.06 59.98 o 2 6 1 26578.21 27931.86 632.26 o 4 6 1 35.40 1.24 66.52 o 6 6 1 256.15 288.97 84.83 o 8 6 1 31.14 33.12 92.65 o 10 6 1 168.34 189.03 88.20 o 12 6 1 26.43 15.35 93.43 o 14 6 1 4820.99 4652.72 243.25 o 16 6 1 85.63 211.93 162.24 o 18 6 1 74.98 227.62 301.15 o 20 6 1 101.65 -132.63 239.72 o 22 6 1 162.45 -55.74 501.66 o -21 7 1 2.81 -345.62 1001.11 o -19 7 1 49.33 949.83 819.16 o -17 7 1 49.49 340.85 502.27 o -15 7 1 70.14 354.86 445.68 o -13 7 1 81.25 261.25 360.58 o -11 7 1 0.06 80.55 285.50 o -9 7 1 912.53 1058.77 310.64 o -7 7 1 29.41 -7.72 314.19 o -5 7 1 650.76 509.68 246.79 o -3 7 1 12.54 204.73 204.49 o -1 7 1 635.19 751.65 241.10 o 1 7 1 449.04 709.53 236.71 o 3 7 1 270.50 304.26 225.04 o 5 7 1 1146.68 1273.91 278.63 o 7 7 1 0.54 -13.37 246.80 o 9 7 1 7204.34 8361.50 635.06 o 11 7 1 34.83 38.27 285.66 o 13 7 1 452.20 531.11 333.80 o 15 7 1 26.16 -405.04 424.86 o 17 7 1 616.56 179.38 535.08 o 19 7 1 34.63 -55.45 809.71 o 21 7 1 32.24 827.11 1373.73 o -18 8 1 0.02 -230.47 268.00 o -16 8 1 1059.05 1196.18 251.99 o -14 8 1 24.01 -11.86 175.33 o -12 8 1 3997.99 4143.50 293.43 o -10 8 1 4.15 -1.74 133.11 o -8 8 1 6495.48 6419.82 284.91 o -6 8 1 28.04 51.95 106.18 o -4 8 1 5333.22 5181.74 228.60 o -2 8 1 14.26 -39.33 84.58 o 0 8 1 9421.45 9592.35 339.94 o 2 8 1 43.54 142.66 111.25 o 4 8 1 10069.52 10057.25 328.41 o 6 8 1 53.14 53.31 116.01 o 8 8 1 7634.66 8015.00 316.90 o 10 8 1 46.92 -65.10 108.88 o 12 8 1 10079.77 9890.84 437.01 o 14 8 1 41.87 69.33 167.87 o 16 8 1 4060.60 3837.11 387.70 o 18 8 1 4.85 67.78 267.02 o 20 8 1 264.73 568.19 587.97 o -17 9 1 73.00 273.79 771.91 o -15 9 1 1665.25 1246.05 584.66 o -13 9 1 122.87 149.24 423.46 o -11 9 1 3.54 114.90 447.49 o -9 9 1 0.38 614.53 432.08 o -7 9 1 351.01 535.16 335.45 o -5 9 1 82.70 47.31 329.77 o -3 9 1 49.25 -94.69 268.03 o -1 9 1 51.49 -178.34 278.20 o 1 9 1 56.63 131.39 307.19 o 3 9 1 0.03 175.86 282.12 o 5 9 1 8.41 -201.59 317.74 o 7 9 1 15.25 250.09 319.59 o 9 9 1 6.29 94.43 313.16 o 11 9 1 31.91 520.35 450.65 o 13 9 1 140.67 651.42 486.21 o 15 9 1 814.29 1340.21 711.17 o 17 9 1 148.55 318.62 756.17 o -16 10 1 22.33 66.87 298.25 o -14 10 1 17.32 29.31 216.73 o -12 10 1 16.97 306.25 209.13 o -10 10 1 7023.28 7126.88 386.22 o -8 10 1 29.46 -41.26 160.49 o -6 10 1 3209.30 2984.95 264.97 o -4 10 1 23.76 -100.20 132.04 o -2 10 1 941.25 883.51 161.77 o 0 10 1 24.41 -78.55 116.33 o 2 10 1 2349.80 1862.30 196.47 o 4 10 1 31.59 67.65 169.03 o 6 10 1 482.66 584.32 190.70 o 8 10 1 12.23 39.04 138.76 o 10 10 1 992.12 754.76 208.16 o 12 10 1 50.83 -45.84 178.38 o 14 10 1 19.66 121.82 272.44 o 16 10 1 30.00 -42.74 289.84 o -15 11 1 30.28 329.05 1828.64 o -13 11 1 123.64 -408.26 557.66 o -11 11 1 5.89 -75.30 676.64 o -9 11 1 13.18 -451.39 451.39 o -7 11 1 1.44 -430.54 459.86 o -5 11 1 0.00 115.15 485.79 o -3 11 1 0.10 -163.45 414.34 o -1 11 1 4.28 473.66 413.87 o 1 11 1 199.56 -295.86 347.15 o 3 11 1 3.34 69.72 547.71 o 5 11 1 43.18 68.92 444.61 o 7 11 1 149.33 167.01 481.57 o 9 11 1 98.07 90.50 483.65 o 11 11 1 0.03 7.72 536.12 o 13 11 1 30.09 78.19 605.26 o 15 11 1 121.62 875.66 1798.07 o -12 12 1 154.49 659.89 526.83 o -10 12 1 0.01 -6.31 265.33 o -8 12 1 2.24 -35.45 237.23 o -6 12 1 14.17 -5.42 223.59 o -4 12 1 23.84 -38.23 192.93 o -2 12 1 7.73 -182.83 182.83 o 0 12 1 0.01 -45.03 169.07 o 2 12 1 17.74 51.07 158.92 o 4 12 1 407.66 675.85 226.60 o 6 12 1 36.76 -51.24 220.21 o 8 12 1 811.52 805.08 303.22 o 10 12 1 23.27 -192.89 227.84 o 12 12 1 144.55 737.21 519.64 o -7 13 1 0.24 1050.07 1402.50 o -5 13 1 13.24 -568.35 568.35 o -3 13 1 7.56 375.44 812.06 o -1 13 1 0.76 460.70 597.41 o 1 13 1 27.52 -364.23 477.13 o 3 13 1 18.58 411.32 632.10 o 5 13 1 95.20 -575.28 575.28 o 7 13 1 5.64 -115.08 1033.89 o -22 0 2 15.69 145.64 496.27 o -20 0 2 1746.32 1593.74 272.29 o -18 0 2 47.62 349.17 204.98 o -16 0 2 11959.25 11551.37 511.94 o -14 0 2 4.11 45.62 113.08 o -12 0 2 772.99 940.72 147.70 o -10 0 2 0.01 -70.50 70.50 o -8 0 2 18846.34 20436.62 591.30 o -6 0 2 4.26 -24.11 45.65 o -4 0 2 54890.00 55542.61 1477.85 o -2 0 2 0.18 -30.50 30.50 o 2 0 2 8.32 8.99 44.95 o 4 0 2 9959.15 9437.17 686.05 o 6 0 2 3.84 13.03 53.68 o 8 0 2 78983.88 81817.70 2192.76 o 10 0 2 88.65 83.79 86.75 o 12 0 2 62382.71 62483.04 1719.03 o 14 0 2 6.05 31.85 123.88 o 16 0 2 5708.01 5631.51 340.36 o 18 0 2 93.89 97.12 179.44 o 20 0 2 259.53 62.62 234.73 o 22 0 2 28.33 38.94 331.20 o -23 1 2 78.27 742.60 1537.35 o -21 1 2 5.04 197.60 539.97 o -19 1 2 313.98 910.71 377.41 o -17 1 2 484.97 734.93 318.88 o -15 1 2 955.82 949.17 302.92 o -13 1 2 388.53 136.07 191.63 o -11 1 2 15.55 141.28 170.89 o -9 1 2 5985.82 5791.30 495.81 o -7 1 2 483.40 338.77 89.17 o -5 1 2 13719.50 10813.98 1122.03 o -3 1 2 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