#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232422.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_2232422_Fobs loop_ _publ_author_name 'Van der Berg, P. C. W.' 'Visser, Hendrik G.' 'Roodt, Andreas' _publ_section_title ; 6,6'-(Pyridine-2,6-diyl)bis(pyrrolo[3,4-b]pyridine-5,7-dione) ; _journal_coeditor_code PK2352 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3130 _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 108.752 _cell_angle_gamma 90.000 _cell_length_a 14.5390 _cell_length_b 7.3910 _cell_length_c 15.6860 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file pk2352Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11Lfvdb1_0ma in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.09 _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 4 0 0 13736.15 13434.75 119.26 o 6 0 0 2617.79 2730.95 28.15 o 8 0 0 1179.52 1253.15 14.65 o 10 0 0 2363.92 2398.74 26.98 o 12 0 0 1148.55 1068.06 15.88 o 14 0 0 276.61 285.78 10.70 o 16 0 0 157.18 140.51 8.79 o 18 0 0 11.07 21.21 7.23 o 1 1 0 37.62 -5.17 2.59 o 3 1 0 25894.78 24676.64 117.79 o 5 1 0 528.11 477.83 3.05 o 7 1 0 35.22 40.50 1.44 o 9 1 0 138.93 140.60 2.48 o 11 1 0 640.54 643.19 7.13 o 13 1 0 1489.90 1441.08 15.98 o 15 1 0 24.96 27.07 3.30 o 17 1 0 1.83 1.50 2.57 o 0 2 0 2462.12 2372.93 19.12 o 2 2 0 15785.77 15390.47 74.65 o 4 2 0 238.83 195.76 1.79 o 6 2 0 163.58 140.25 1.80 o 8 2 0 1216.55 1280.85 10.52 o 10 2 0 1222.51 1113.09 11.10 o 12 2 0 19.41 20.82 2.10 o 14 2 0 254.09 241.00 12.49 o 16 2 0 72.85 80.11 5.21 o 1 3 0 1861.50 1717.99 10.71 o 3 3 0 5621.04 5531.65 34.76 o 5 3 0 7.04 3.82 0.63 o 7 3 0 864.58 833.26 7.41 o 9 3 0 486.64 414.64 5.22 o 11 3 0 725.18 732.86 9.61 o 13 3 0 0.44 1.89 2.47 o 15 3 0 359.73 407.34 22.03 o 17 3 0 0.00 -2.14 4.82 o 0 4 0 214.08 192.96 4.48 o 2 4 0 695.99 740.89 6.67 o 4 4 0 919.27 977.80 8.62 o 6 4 0 2.72 8.09 0.95 o 8 4 0 1636.53 1613.15 13.23 o 10 4 0 826.34 860.49 9.79 o 12 4 0 148.92 117.57 6.72 o 14 4 0 66.78 69.58 6.93 o 16 4 0 50.68 52.24 9.88 o 1 5 0 868.05 833.30 8.06 o 3 5 0 1017.34 991.83 9.77 o 5 5 0 600.68 627.83 7.17 o 7 5 0 608.67 593.52 7.48 o 9 5 0 139.18 140.84 4.09 o 11 5 0 871.15 885.48 21.50 o 13 5 0 0.36 2.89 3.75 o 15 5 0 498.65 514.17 26.76 o 0 6 0 511.26 525.84 17.19 o 2 6 0 1570.01 1575.20 16.70 o 4 6 0 6.73 4.08 1.58 o 6 6 0 17.52 18.18 2.19 o 8 6 0 433.29 431.01 10.49 o 10 6 0 200.47 176.41 8.43 o 12 6 0 43.93 52.37 11.33 o 14 6 0 6.30 3.92 5.08 o 1 7 0 564.24 549.76 9.56 o 3 7 0 7.83 5.13 1.99 o 5 7 0 165.94 155.92 4.97 o 7 7 0 19.38 20.94 2.71 o 9 7 0 1.83 -0.10 2.24 o 11 7 0 16.40 18.38 4.06 o 0 8 0 244.65 224.87 9.09 o 2 8 0 18.69 13.52 2.60 o 4 8 0 3.74 0.33 2.06 o 6 8 0 0.04 0.50 2.06 o 8 8 0 61.79 61.61 4.77 o 10 8 0 9.77 10.29 4.18 o 1 9 0 14.10 14.21 3.02 o 3 9 0 20.37 9.97 3.06 o 5 9 0 11.49 10.76 2.82 o 7 9 0 13.87 10.55 4.01 o -17 1 1 27.76 20.72 3.36 o -15 1 1 1296.80 1308.07 20.16 o -13 1 1 597.23 588.37 8.94 o -11 1 1 23.68 18.58 1.30 o -9 1 1 851.13 769.35 6.80 o -7 1 1 554.54 577.51 4.62 o -5 1 1 3443.81 3342.62 18.24 o -3 1 1 8964.89 8453.18 39.48 o -1 1 1 123.83 53.26 6.63 o 1 1 1 23404.87 21110.16 172.72 o 3 1 1 328.46 314.43 2.26 o 5 1 1 1197.32 1169.19 7.03 o 7 1 1 934.71 943.61 7.42 o 9 1 1 438.06 478.20 5.56 o 11 1 1 3.58 8.33 1.11 o 13 1 1 2227.09 2124.70 37.37 o 15 1 1 43.49 46.94 4.09 o 17 1 1 149.24 169.73 9.55 o -18 2 1 322.70 354.45 14.53 o -16 2 1 34.16 31.71 4.23 o -14 2 1 16.69 23.29 2.99 o -12 2 1 0.18 1.35 1.27 o -10 2 1 1614.75 1559.88 14.78 o -8 2 1 71.68 67.27 1.51 o -6 2 1 7.37 6.73 0.55 o -4 2 1 143.07 146.46 1.59 o -2 2 1 34096.43 34112.55 165.65 o 0 2 1 2942.10 2904.44 16.25 o 2 2 1 1216.86 1246.58 7.27 o 4 2 1 3259.81 3243.31 18.12 o 6 2 1 1822.90 1984.20 14.59 o 8 2 1 8.28 6.01 0.82 o 10 2 1 831.62 810.24 9.73 o 12 2 1 99.99 102.93 3.78 o 14 2 1 4.27 8.92 2.99 o 16 2 1 39.67 46.81 4.99 o -17 3 1 0.11 -3.86 3.70 o -15 3 1 11.04 5.10 2.99 o -13 3 1 360.69 358.35 8.72 o -11 3 1 143.24 139.38 3.71 o -9 3 1 472.35 448.58 5.10 o -7 3 1 391.53 415.13 4.33 o -5 3 1 356.05 365.54 4.32 o -3 3 1 1742.47 1785.03 11.47 o -1 3 1 6340.92 6618.62 38.34 o 1 3 1 2322.63 2340.06 15.53 o 3 3 1 50.49 75.33 1.48 o 5 3 1 138.16 167.60 2.38 o 7 3 1 143.47 125.24 2.99 o 9 3 1 641.05 643.35 7.78 o 11 3 1 322.53 269.81 5.11 o 13 3 1 460.28 464.40 12.38 o 15 3 1 162.55 140.37 9.53 o -16 4 1 174.15 183.10 10.16 o -14 4 1 113.19 106.94 9.64 o -12 4 1 231.56 219.59 8.14 o -10 4 1 13.94 6.60 1.16 o -8 4 1 3.24 -0.51 0.81 o -6 4 1 69.10 67.66 2.12 o -4 4 1 118.04 123.66 3.54 o -2 4 1 3000.98 3011.86 21.03 o 0 4 1 124.64 114.98 2.57 o 2 4 1 1464.84 1469.49 11.96 o 4 4 1 5.94 3.51 0.72 o 6 4 1 305.43 327.21 4.08 o 8 4 1 13.84 18.78 1.45 o 10 4 1 199.87 197.39 4.93 o 12 4 1 0.06 -0.33 2.04 o 14 4 1 67.82 59.92 6.99 o 16 4 1 666.34 707.43 25.07 o -15 5 1 224.91 249.53 13.50 o -13 5 1 637.98 664.49 22.66 o -11 5 1 583.55 564.22 9.18 o -9 5 1 0.87 -0.40 1.16 o -7 5 1 102.29 104.03 3.09 o -5 5 1 479.27 504.00 6.57 o -3 5 1 22.70 27.67 1.67 o -1 5 1 49.66 53.77 1.94 o 1 5 1 126.22 133.64 2.72 o 3 5 1 622.31 624.32 7.12 o 5 5 1 4.75 4.84 1.16 o 7 5 1 654.40 654.71 8.93 o 9 5 1 739.23 768.73 11.32 o 11 5 1 383.44 388.02 9.28 o 13 5 1 44.74 28.43 5.42 o 15 5 1 394.64 403.63 15.93 o -14 6 1 2.16 2.68 4.25 o -12 6 1 85.44 91.23 8.35 o -10 6 1 750.30 745.06 12.90 o -8 6 1 1055.90 1037.94 13.70 o -6 6 1 129.54 120.77 4.15 o -4 6 1 126.48 117.31 3.91 o -2 6 1 26.10 26.37 2.01 o 0 6 1 186.60 165.16 3.87 o 2 6 1 342.68 368.24 7.07 o 4 6 1 171.95 165.83 5.12 o 6 6 1 49.33 50.56 3.19 o 8 6 1 570.92 579.89 9.56 o 10 6 1 118.36 110.92 6.41 o 12 6 1 329.59 339.39 14.31 o 14 6 1 946.58 993.49 27.66 o -11 7 1 0.21 -2.35 2.94 o -9 7 1 14.98 19.73 3.08 o -7 7 1 74.21 61.06 3.54 o -5 7 1 836.03 815.10 13.09 o -3 7 1 15.75 21.97 2.56 o -1 7 1 1.68 4.03 1.85 o 1 7 1 700.76 639.39 10.59 o 3 7 1 1417.30 1335.73 17.16 o 5 7 1 1182.62 1154.45 14.47 o 7 7 1 755.63 752.93 13.36 o 9 7 1 43.24 43.03 3.85 o 11 7 1 0.06 -0.85 3.32 o -10 8 1 38.01 41.75 4.78 o -8 8 1 0.38 3.55 2.70 o -6 8 1 1.06 -2.09 2.11 o -4 8 1 0.60 0.85 2.16 o -2 8 1 40.19 33.19 3.22 o 0 8 1 334.97 300.82 7.36 o 2 8 1 257.34 211.37 6.26 o 4 8 1 390.67 369.34 7.66 o 6 8 1 297.67 297.02 7.62 o 8 8 1 66.37 65.68 5.27 o 10 8 1 40.85 36.46 5.63 o -7 9 1 133.50 142.47 6.55 o -5 9 1 186.22 182.03 6.89 o -3 9 1 18.39 15.08 3.11 o -1 9 1 0.00 1.52 2.42 o 1 9 1 80.37 99.71 5.35 o 3 9 1 785.32 827.40 12.96 o 5 9 1 15.09 11.91 3.09 o -18 0 2 377.34 412.94 31.82 o -16 0 2 30.18 34.85 7.71 o -14 0 2 526.74 542.07 10.63 o -12 0 2 2486.02 2288.58 60.26 o -10 0 2 1962.60 1992.49 20.25 o -8 0 2 50.09 51.36 2.33 o -6 0 2 394.92 423.32 5.33 o -4 0 2 512.75 603.47 8.70 o -2 0 2 863.11 608.45 17.36 o 2 0 2 6240.67 6018.71 60.44 o 4 0 2 5562.34 5723.41 48.48 o 6 0 2 16128.97 16835.13 138.51 o 8 0 2 1975.86 1970.55 33.75 o 10 0 2 252.55 236.45 6.01 o 12 0 2 112.87 98.99 5.55 o 14 0 2 524.80 515.34 17.36 o 16 0 2 373.31 440.18 21.70 o -17 1 2 0.91 2.12 2.39 o -15 1 2 958.39 950.94 14.04 o -13 1 2 496.03 494.77 7.86 o -11 1 2 225.96 186.47 3.42 o -9 1 2 266.56 263.53 3.27 o -7 1 2 32.14 40.74 0.92 o -5 1 2 1470.42 1441.90 8.59 o -3 1 2 5467.20 5449.96 41.42 o -1 1 2 8486.12 8000.51 89.48 o 1 1 2 8624.59 8213.67 46.27 o 3 1 2 10659.45 10387.57 54.67 o 5 1 2 118.53 146.82 2.18 o 7 1 2 185.73 146.78 2.67 o 9 1 2 39.25 49.36 1.73 o 11 1 2 68.06 73.16 2.55 o 13 1 2 225.83 236.08 7.15 o 15 1 2 53.33 67.67 6.68 o 17 1 2 104.55 99.70 8.65 o -18 2 2 7.35 7.96 3.12 o -16 2 2 8.43 7.91 3.00 o -14 2 2 63.27 62.04 3.57 o -12 2 2 3515.21 3526.20 32.77 o -10 2 2 488.51 535.38 5.51 o -8 2 2 2445.91 2426.01 16.04 o -6 2 2 192.26 195.88 2.08 o -4 2 2 1835.63 1877.75 11.22 o -2 2 2 46264.61 45902.38 263.12 o 0 2 2 4519.83 4424.07 29.78 o 2 2 2 1342.53 1406.18 9.31 o 4 2 2 1515.35 1653.49 10.62 o 6 2 2 111.66 105.42 1.97 o 8 2 2 1859.44 1894.30 15.88 o 10 2 2 47.89 40.84 2.04 o 12 2 2 630.04 606.80 12.32 o 14 2 2 1387.06 1324.76 29.85 o 16 2 2 420.28 445.85 28.69 o -17 3 2 625.41 637.24 16.05 o -15 3 2 87.00 80.71 5.80 o -13 3 2 8.68 4.51 2.04 o -11 3 2 2160.50 2104.46 20.45 o -9 3 2 645.37 600.43 6.24 o -7 3 2 3292.27 3434.36 22.51 o -5 3 2 8154.00 8534.62 52.83 o -3 3 2 591.43 561.01 5.13 o -1 3 2 855.41 862.08 6.49 o 1 3 2 630.45 617.93 6.02 o 3 3 2 1045.30 1032.49 8.24 o 5 3 2 419.92 410.18 4.33 o 7 3 2 7.37 1.62 0.91 o 9 3 2 102.05 98.21 3.03 o 11 3 2 2492.07 2448.54 28.14 o 13 3 2 27.64 22.14 3.87 o 15 3 2 24.52 28.21 5.11 o -16 4 2 196.82 224.93 10.85 o -14 4 2 124.91 147.10 7.26 o -12 4 2 239.63 241.81 10.79 o -10 4 2 2041.50 2027.72 17.03 o -8 4 2 0.01 1.12 0.80 o -6 4 2 150.66 166.69 3.12 o -4 4 2 10454.76 11243.97 78.89 o -2 4 2 553.60 568.02 5.76 o 0 4 2 358.47 377.03 4.47 o 2 4 2 51.35 40.82 1.60 o 4 4 2 13.58 12.84 1.03 o 6 4 2 8.27 9.90 1.04 o 8 4 2 1904.56 1913.64 18.35 o 10 4 2 444.91 470.18 9.67 o 12 4 2 162.45 155.68 7.00 o 14 4 2 167.99 174.41 10.42 o -15 5 2 20.46 23.61 5.42 o -13 5 2 171.45 176.25 8.36 o -11 5 2 118.70 139.72 7.79 o -9 5 2 684.64 676.59 8.46 o -7 5 2 900.32 852.19 11.47 o -5 5 2 477.59 486.35 6.02 o -3 5 2 0.38 2.45 1.42 o -1 5 2 1257.33 1319.22 11.40 o 1 5 2 1495.78 1487.64 13.97 o 3 5 2 3.02 5.03 1.00 o 5 5 2 886.06 894.14 10.36 o 7 5 2 1012.79 1014.57 11.43 o 9 5 2 280.18 268.21 6.71 o 11 5 2 213.36 201.05 6.75 o 13 5 2 40.40 31.40 5.77 o -14 6 2 95.93 108.42 9.38 o -12 6 2 9.49 12.05 4.39 o -10 6 2 561.72 574.92 10.42 o -8 6 2 96.11 101.37 3.87 o -6 6 2 829.85 842.52 13.85 o -4 6 2 48.42 48.75 2.56 o -2 6 2 31.74 44.12 2.41 o 0 6 2 59.82 58.78 3.26 o 2 6 2 319.00 288.48 7.80 o 4 6 2 8.60 7.13 1.63 o 6 6 2 112.43 116.36 4.72 o 8 6 2 240.92 243.45 6.83 o 10 6 2 48.77 47.88 4.25 o 12 6 2 0.34 -0.68 4.05 o -13 7 2 25.59 14.46 5.45 o -11 7 2 0.00 0.84 5.06 o -9 7 2 53.26 64.51 5.39 o -7 7 2 91.84 86.68 4.02 o -5 7 2 198.73 199.21 5.63 o -3 7 2 0.09 -0.91 1.72 o -1 7 2 200.63 204.37 7.40 o 1 7 2 72.65 70.34 3.93 o 3 7 2 154.24 158.71 4.94 o 5 7 2 524.87 542.40 9.77 o 7 7 2 33.61 24.49 2.90 o 9 7 2 104.03 107.51 6.89 o 11 7 2 13.45 14.46 4.01 o -10 8 2 27.38 28.91 4.97 o -8 8 2 22.01 18.44 3.50 o -6 8 2 105.61 105.59 5.76 o -4 8 2 130.56 118.36 5.36 o -2 8 2 313.85 311.08 7.47 o 0 8 2 391.45 376.84 8.35 o 2 8 2 81.93 79.30 4.37 o 4 8 2 41.68 33.50 3.17 o 6 8 2 40.03 46.31 3.96 o 8 8 2 78.36 84.72 6.11 o -7 9 2 0.03 2.48 2.84 o -5 9 2 3.27 2.54 2.93 o -3 9 2 429.51 428.36 9.56 o -1 9 2 7.33 5.70 2.67 o 1 9 2 102.70 98.74 5.05 o 3 9 2 112.35 110.59 5.43 o 5 9 2 39.58 41.66 4.08 o -17 1 3 52.87 50.54 5.64 o -15 1 3 259.34 273.17 5.45 o -13 1 3 1410.23 1393.67 16.17 o -11 1 3 225.01 231.19 3.19 o -9 1 3 1327.58 1373.74 9.64 o -7 1 3 4528.27 4499.58 27.44 o -5 1 3 473.23 479.72 3.95 o -3 1 3 1752.71 1653.32 15.08 o -1 1 3 6452.12 6032.01 38.85 o 1 1 3 799.62 823.82 5.36 o 3 1 3 24.73 52.96 1.14 o 5 1 3 1354.37 1426.47 11.06 o 7 1 3 135.45 166.44 2.59 o 9 1 3 520.66 564.36 6.79 o 11 1 3 1994.05 1900.86 21.21 o 13 1 3 13.50 18.56 3.06 o 15 1 3 32.76 45.81 5.80 o 17 1 3 1.62 1.37 4.25 o -18 2 3 119.06 115.45 11.76 o -16 2 3 24.23 17.98 3.40 o -14 2 3 615.72 613.64 9.38 o -12 2 3 17.66 14.02 1.74 o -10 2 3 1.36 0.10 0.61 o -8 2 3 186.75 181.33 2.38 o -6 2 3 795.45 866.44 6.26 o -4 2 3 7834.34 8277.04 51.25 o -2 2 3 4317.16 4690.21 36.34 o 0 2 3 1243.16 1203.68 7.87 o 2 2 3 158.79 163.52 3.31 o 4 2 3 3335.98 3436.64 26.75 o 6 2 3 2196.90 2144.42 17.03 o 8 2 3 73.32 100.66 2.48 o 10 2 3 21.59 27.04 1.93 o 12 2 3 20.77 12.54 2.28 o 14 2 3 1122.91 1143.10 27.27 o 16 2 3 59.50 91.18 11.09 o -17 3 3 429.09 429.43 12.36 o -15 3 3 13.10 11.05 3.65 o -13 3 3 4.81 0.46 1.74 o -11 3 3 756.06 728.68 8.33 o -9 3 3 1933.23 1908.40 14.73 o -7 3 3 578.76 665.57 6.00 o -5 3 3 1192.90 1269.66 11.21 o -3 3 3 5993.52 6276.61 40.56 o -1 3 3 2950.65 2893.62 26.40 o 1 3 3 128.63 118.25 1.97 o 3 3 3 549.32 536.90 5.78 o 5 3 3 2291.42 2389.04 18.14 o 7 3 3 368.45 348.27 5.03 o 9 3 3 142.03 118.94 3.49 o 11 3 3 129.62 107.47 4.75 o 13 3 3 78.14 91.62 7.84 o 15 3 3 3.25 -1.84 3.57 o -16 4 3 20.12 26.11 4.34 o -14 4 3 139.54 122.60 6.66 o -12 4 3 96.51 110.65 5.22 o -10 4 3 56.80 61.01 2.51 o -8 4 3 25.45 27.08 1.54 o -6 4 3 273.09 281.68 5.85 o -4 4 3 9234.54 9235.94 72.75 o -2 4 3 572.29 587.11 6.01 o 0 4 3 645.74 607.09 6.21 o 2 4 3 4781.45 4937.97 34.55 o 4 4 3 772.08 823.72 7.46 o 6 4 3 1580.03 1626.53 13.74 o 8 4 3 134.54 130.31 4.23 o 10 4 3 89.70 88.36 4.26 o 12 4 3 83.47 103.25 6.75 o 14 4 3 34.94 35.33 8.92 o -15 5 3 0.76 1.69 3.75 o -13 5 3 11.78 6.97 3.33 o -11 5 3 1084.16 1130.64 17.84 o -9 5 3 1250.63 1222.90 11.78 o -7 5 3 5213.94 5297.70 39.68 o -5 5 3 100.51 94.40 2.82 o -3 5 3 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