#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181012 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209243.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_2209243_Fobs loop_ _publ_author_name 'Akkurt, Mehmet' 'Y\?ild\?ir\?im, Sema \"Ozt\"urk' 'Al-Shihry, Shar S.' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; (5-Methylisoxazol-3-yl)[2-(5-methylisoxazol-3-yl)-2,3-dihydro-1H-isoindol-1-ylidene]amine ; _journal_coeditor_code LH2057 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2226 _journal_page_last o2228 _journal_volume 62 _journal_year 2006 _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 100.690 _cell_angle_gamma 90.000 _cell_length_a 13.5698 _cell_length_b 7.8257 _cell_length_c 13.6527 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file lh2057Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Al-Shi' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.25 _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 2 0 0 1046.33 1015.67 49.42 o 3 0 0 3739.01 3598.10 221.63 o 4 0 0 3578.01 3268.57 259.86 o 5 0 0 439.46 454.40 40.87 o 6 0 0 1641.07 1412.95 169.53 o 7 0 0 101.83 132.68 12.84 o 8 0 0 420.83 417.67 52.16 o 9 0 0 388.25 340.41 43.52 o 10 0 0 156.23 146.32 16.13 o 11 0 0 0.37 0.74 1.05 o 12 0 0 350.82 377.63 38.22 o 13 0 0 643.76 652.51 66.28 o 14 0 0 0.09 0.44 1.11 o 15 0 0 0.61 1.91 1.14 o 16 0 0 1.41 3.00 1.34 o 1 1 0 155.53 120.10 6.80 o 2 1 0 621.30 569.85 45.47 o 3 1 0 1147.16 1107.21 154.38 o 4 1 0 1043.66 988.80 73.40 o 5 1 0 9.88 7.51 1.10 o 6 1 0 129.07 143.26 7.45 o 7 1 0 44.24 46.51 2.74 o 8 1 0 295.36 329.24 20.32 o 9 1 0 460.59 504.52 32.65 o 10 1 0 160.04 165.00 13.29 o 11 1 0 4.68 5.33 0.96 o 12 1 0 18.97 17.49 0.96 o 13 1 0 53.88 57.56 2.64 o 14 1 0 31.73 34.75 2.28 o 15 1 0 57.86 58.31 3.13 o 16 1 0 33.74 31.88 2.66 o 0 2 0 5043.29 2919.07 2048.05 o 1 2 0 693.37 516.05 95.81 o 2 2 0 9.68 4.74 1.57 o 3 2 0 1076.11 958.54 77.54 o 4 2 0 447.52 428.21 31.74 o 5 2 0 1735.55 1714.49 150.87 o 6 2 0 633.12 582.68 41.32 o 7 2 0 52.92 66.59 4.86 o 8 2 0 47.07 51.82 4.65 o 9 2 0 13.87 14.29 1.13 o 10 2 0 31.94 32.33 1.41 o 11 2 0 30.44 31.89 2.01 o 12 2 0 26.51 27.57 2.33 o 13 2 0 89.66 88.83 5.20 o 14 2 0 55.06 48.54 2.81 o 15 2 0 74.10 72.94 5.77 o 16 2 0 43.13 39.89 4.11 o 1 3 0 17.20 14.04 1.42 o 2 3 0 369.22 350.39 12.47 o 3 3 0 387.20 291.51 16.44 o 4 3 0 30.89 29.84 2.23 o 5 3 0 934.82 951.78 62.07 o 6 3 0 159.61 175.07 11.95 o 7 3 0 6.03 11.82 1.31 o 8 3 0 355.60 349.03 26.47 o 9 3 0 0.02 1.59 1.22 o 10 3 0 62.52 56.40 3.46 o 11 3 0 6.25 6.61 1.07 o 12 3 0 223.42 219.23 15.95 o 13 3 0 211.14 203.31 17.06 o 14 3 0 2.89 1.76 1.11 o 15 3 0 0.29 1.40 1.12 o 0 4 0 223.65 222.78 14.13 o 1 4 0 419.95 388.34 12.18 o 2 4 0 81.11 63.70 2.88 o 3 4 0 349.47 371.35 15.17 o 4 4 0 0.00 1.38 0.97 o 5 4 0 17.24 18.71 1.34 o 6 4 0 222.45 190.89 15.42 o 7 4 0 20.36 16.28 1.11 o 8 4 0 167.23 184.94 11.26 o 9 4 0 543.57 535.71 41.45 o 10 4 0 35.08 43.43 3.35 o 11 4 0 23.79 21.36 1.32 o 12 4 0 0.85 0.84 1.05 o 13 4 0 40.98 44.33 3.65 o 14 4 0 2.74 3.46 1.09 o 1 5 0 31.78 37.25 2.34 o 2 5 0 1414.71 1327.21 50.46 o 3 5 0 86.66 101.15 2.02 o 4 5 0 5.85 9.34 1.10 o 5 5 0 85.39 83.73 3.82 o 6 5 0 55.60 48.06 3.81 o 7 5 0 403.33 441.52 27.94 o 8 5 0 12.34 16.02 1.93 o 9 5 0 91.36 90.89 5.48 o 10 5 0 15.58 14.62 1.04 o 11 5 0 41.92 45.97 3.22 o 12 5 0 12.62 15.30 1.01 o 13 5 0 34.73 31.87 1.39 o 14 5 0 0.06 1.27 1.12 o 0 6 0 14.36 17.40 1.35 o 1 6 0 59.43 63.75 3.79 o 2 6 0 7.72 9.01 1.07 o 3 6 0 187.38 187.21 7.30 o 4 6 0 7.92 9.28 1.21 o 5 6 0 177.58 169.68 9.79 o 6 6 0 6.88 8.50 1.02 o 7 6 0 185.49 186.37 12.62 o 8 6 0 25.35 25.04 1.80 o 9 6 0 52.62 57.86 4.31 o 10 6 0 5.33 5.56 0.93 o 11 6 0 3.74 4.01 0.93 o 12 6 0 0.53 1.09 1.13 o 1 7 0 19.33 19.51 0.92 o 2 7 0 269.22 272.44 15.27 o 3 7 0 427.80 421.76 20.73 o 4 7 0 58.27 58.08 2.14 o 5 7 0 1.06 2.36 0.89 o 6 7 0 1.61 3.03 0.94 o 7 7 0 1.30 1.60 1.05 o 8 7 0 19.04 25.35 2.05 o 9 7 0 29.10 32.08 2.21 o 10 7 0 2.80 2.04 1.01 o 11 7 0 1.07 1.05 0.91 o 0 8 0 218.89 221.87 30.96 o 1 8 0 0.43 1.27 1.05 o 2 8 0 0.24 0.56 0.99 o 3 8 0 0.00 -0.13 1.01 o 4 8 0 0.01 -0.24 1.16 o 5 8 0 5.70 5.05 1.02 o 6 8 0 42.56 42.57 3.32 o 7 8 0 82.19 87.86 4.01 o 8 8 0 12.89 15.46 1.59 o 9 8 0 26.74 29.14 3.28 o 1 9 0 14.46 13.76 1.13 o 2 9 0 62.29 60.86 1.65 o 3 9 0 15.11 15.45 2.67 o 4 9 0 4.18 3.55 1.12 o 5 9 0 1.26 1.10 1.06 o -16 1 1 3.15 4.73 0.83 o -15 1 1 93.73 88.96 6.71 o -14 1 1 0.01 -0.15 0.92 o -13 1 1 13.01 15.03 0.85 o -12 1 1 72.65 71.25 5.19 o -11 1 1 208.45 207.56 9.61 o -10 1 1 43.43 47.37 2.20 o -9 1 1 116.48 126.49 7.20 o -8 1 1 63.92 57.41 2.76 o -7 1 1 4.85 7.95 0.98 o -6 1 1 1526.91 1541.00 70.61 o -5 1 1 857.42 860.47 41.78 o -4 1 1 697.35 643.07 41.99 o -3 1 1 2925.17 2871.68 161.42 o -2 1 1 200.79 192.44 12.73 o -1 1 1 1168.92 1006.53 80.86 o 0 1 1 3627.69 3488.10 216.76 o 1 1 1 1570.91 1310.12 33.48 o 2 1 1 2535.99 2471.62 139.77 o 3 1 1 4657.37 4486.99 284.37 o 4 1 1 10.06 10.26 1.14 o 5 1 1 22.22 31.78 2.04 o 6 1 1 38.68 41.94 2.87 o 7 1 1 1785.39 1712.89 116.25 o 8 1 1 41.15 33.29 2.01 o 9 1 1 8.57 8.21 1.04 o 10 1 1 0.12 2.61 1.02 o 11 1 1 6.89 7.17 1.17 o 12 1 1 151.48 158.76 12.10 o 13 1 1 100.35 105.90 7.03 o 14 1 1 2.61 2.79 0.81 o 15 1 1 6.92 6.23 0.78 o 16 1 1 3.88 2.91 0.98 o -16 2 1 8.27 8.32 1.18 o -15 2 1 56.68 56.62 6.53 o -14 2 1 22.81 22.21 1.19 o -13 2 1 31.31 31.19 1.76 o -12 2 1 1.11 1.44 0.92 o -11 2 1 351.33 365.39 19.91 o -10 2 1 0.05 0.92 0.89 o -9 2 1 197.55 205.70 10.49 o -8 2 1 69.41 71.34 3.43 o -7 2 1 107.77 124.52 10.38 o -6 2 1 912.19 932.11 76.34 o -5 2 1 2.53 4.97 1.11 o -4 2 1 317.23 323.55 23.14 o -3 2 1 353.57 292.29 20.50 o -2 2 1 965.09 783.69 54.91 o -1 2 1 395.47 316.23 102.35 o 0 2 1 1958.84 1570.42 62.71 o 1 2 1 5875.84 5449.56 140.66 o 2 2 1 77.11 75.48 3.94 o 3 2 1 92.49 91.09 6.61 o 4 2 1 193.88 201.82 15.24 o 5 2 1 20.36 13.86 1.08 o 6 2 1 1.84 0.93 1.12 o 7 2 1 68.01 62.82 4.51 o 8 2 1 247.77 232.00 12.91 o 9 2 1 107.39 104.53 5.44 o 10 2 1 6.09 9.61 1.27 o 11 2 1 6.53 7.10 0.96 o 12 2 1 33.87 33.70 1.39 o 13 2 1 55.78 53.13 4.85 o 14 2 1 2.10 3.13 1.08 o 15 2 1 6.28 3.89 0.98 o -15 3 1 3.53 5.67 1.36 o -14 3 1 17.88 18.38 1.20 o -13 3 1 12.08 10.92 1.01 o -12 3 1 62.44 66.49 2.64 o -11 3 1 4.29 7.53 2.08 o -10 3 1 7.07 7.90 1.03 o -9 3 1 251.30 246.99 19.40 o -8 3 1 0.07 1.63 1.05 o -7 3 1 153.49 153.71 10.10 o -6 3 1 355.75 382.12 25.70 o -5 3 1 551.63 521.59 35.54 o -4 3 1 446.42 418.70 27.19 o -3 3 1 391.24 332.76 22.32 o -2 3 1 432.30 425.53 23.62 o -1 3 1 445.63 408.52 14.21 o 0 3 1 157.47 137.73 3.62 o 1 3 1 110.62 104.38 3.76 o 2 3 1 223.27 212.28 5.12 o 3 3 1 98.40 65.33 1.95 o 4 3 1 1055.20 998.19 69.39 o 5 3 1 0.04 4.52 1.05 o 6 3 1 2.92 3.68 1.04 o 7 3 1 0.00 0.48 1.02 o 8 3 1 208.76 207.76 12.05 o 9 3 1 576.08 522.56 35.69 o 10 3 1 20.89 23.98 1.53 o 11 3 1 22.22 24.60 1.86 o 12 3 1 116.10 104.63 4.90 o 13 3 1 1.42 1.51 1.11 o 14 3 1 1.56 2.44 1.18 o 15 3 1 2.11 1.77 0.99 o -15 4 1 0.05 2.21 1.29 o -14 4 1 37.61 30.04 2.70 o -13 4 1 16.42 18.71 1.30 o -12 4 1 82.78 87.65 6.35 o -11 4 1 133.79 128.07 7.32 o -10 4 1 49.51 44.92 2.56 o -9 4 1 164.09 156.83 8.91 o -8 4 1 453.74 460.84 26.28 o -7 4 1 0.80 1.15 0.95 o -6 4 1 297.48 276.74 18.17 o -5 4 1 207.48 185.68 10.57 o -4 4 1 11.47 13.20 1.43 o -3 4 1 856.32 906.99 41.96 o -2 4 1 102.28 119.59 4.44 o -1 4 1 133.91 122.63 3.94 o 0 4 1 145.31 140.99 5.77 o 1 4 1 769.50 755.33 31.99 o 2 4 1 48.21 41.74 1.69 o 3 4 1 28.65 29.37 1.05 o 4 4 1 7.45 6.27 1.14 o 5 4 1 565.88 535.05 42.65 o 6 4 1 382.37 355.89 22.97 o 7 4 1 64.21 70.76 4.53 o 8 4 1 0.02 0.32 0.84 o 9 4 1 1.22 0.80 1.03 o 10 4 1 119.89 100.17 4.23 o 11 4 1 11.29 11.73 1.14 o 12 4 1 0.10 0.88 1.03 o 13 4 1 36.11 36.59 1.40 o 14 4 1 1.66 1.52 1.11 o -14 5 1 2.91 3.07 1.42 o -13 5 1 1.24 2.42 1.03 o -12 5 1 5.77 6.98 1.12 o -11 5 1 0.00 -0.15 1.06 o -10 5 1 31.49 29.72 2.47 o -9 5 1 69.21 72.95 4.74 o -8 5 1 0.40 0.72 0.76 o -7 5 1 0.82 2.23 0.81 o -6 5 1 83.84 70.35 5.46 o -5 5 1 12.75 16.11 1.31 o -4 5 1 46.83 51.40 2.93 o -3 5 1 24.85 20.83 1.12 o -2 5 1 70.78 73.64 3.19 o -1 5 1 85.03 85.21 3.12 o 0 5 1 364.42 374.45 11.39 o 1 5 1 424.99 404.46 16.11 o 2 5 1 12.42 15.34 1.07 o 3 5 1 78.05 72.38 3.33 o 4 5 1 681.70 641.85 24.29 o 5 5 1 4.35 2.01 1.07 o 6 5 1 9.14 7.35 1.15 o 7 5 1 5.31 2.67 1.13 o 8 5 1 58.22 58.40 2.30 o 9 5 1 65.90 67.45 3.77 o 10 5 1 24.63 28.54 1.19 o 11 5 1 2.48 3.80 1.23 o 12 5 1 4.00 3.52 1.33 o 13 5 1 16.61 14.33 1.20 o -13 6 1 7.69 8.48 1.20 o -12 6 1 0.04 1.55 1.55 o -11 6 1 0.22 0.92 0.92 o -10 6 1 3.82 4.03 0.90 o -9 6 1 20.42 24.75 0.99 o -8 6 1 10.66 12.73 0.85 o -7 6 1 29.58 27.18 1.31 o -6 6 1 1.01 1.43 1.06 o -5 6 1 14.20 12.95 1.08 o -4 6 1 212.34 202.19 5.97 o -3 6 1 0.50 0.26 1.03 o -2 6 1 2.13 1.97 1.05 o -1 6 1 7.73 7.66 0.97 o 0 6 1 31.14 32.26 1.68 o 1 6 1 113.53 115.73 3.66 o 2 6 1 3.53 4.92 1.27 o 3 6 1 7.03 6.68 1.07 o 4 6 1 4.17 4.15 1.45 o 5 6 1 6.38 8.68 1.40 o 6 6 1 57.80 50.73 4.36 o 7 6 1 499.37 487.92 41.08 o 8 6 1 74.01 80.13 6.16 o 9 6 1 2.96 4.78 0.92 o 10 6 1 18.35 20.24 1.34 o 11 6 1 7.39 9.51 0.94 o 12 6 1 1.37 1.03 1.14 o -11 7 1 40.98 46.48 1.46 o -10 7 1 1.08 1.42 0.92 o -9 7 1 0.74 0.59 0.90 o -8 7 1 20.40 17.77 1.00 o -7 7 1 1.47 1.72 0.92 o -6 7 1 196.97 193.96 11.66 o -5 7 1 22.16 21.60 2.37 o -4 7 1 49.05 44.62 1.99 o -3 7 1 70.12 65.18 2.60 o -2 7 1 15.11 17.10 0.97 o -1 7 1 2.98 3.45 0.93 o 0 7 1 82.70 78.72 3.58 o 1 7 1 0.14 0.26 0.99 o 2 7 1 171.43 178.50 9.94 o 3 7 1 7.46 4.89 1.33 o 4 7 1 7.51 9.77 1.32 o 5 7 1 9.45 11.13 1.89 o 6 7 1 3.30 5.34 0.95 o 7 7 1 73.80 73.34 6.22 o 8 7 1 0.22 -0.06 0.90 o 9 7 1 5.91 7.38 0.90 o 10 7 1 5.56 8.83 1.01 o 11 7 1 0.31 -0.03 1.03 o -9 8 1 0.20 0.74 1.01 o -8 8 1 16.74 15.81 1.15 o -7 8 1 12.70 14.55 1.32 o -6 8 1 0.62 -0.21 0.96 o -5 8 1 28.08 32.31 2.12 o -4 8 1 28.92 31.44 2.34 o -3 8 1 53.40 55.16 2.71 o -2 8 1 9.52 7.23 0.92 o -1 8 1 27.82 30.35 1.56 o 0 8 1 33.92 36.07 2.14 o 1 8 1 37.87 40.19 2.13 o 2 8 1 57.52 59.65 2.94 o 3 8 1 5.64 5.12 0.99 o 4 8 1 74.91 73.94 1.60 o 5 8 1 16.28 17.19 1.11 o 6 8 1 10.41 12.73 1.14 o 7 8 1 20.54 21.05 1.10 o 8 8 1 9.73 12.27 1.03 o -6 9 1 104.13 97.04 9.78 o -5 9 1 42.28 40.48 3.82 o -4 9 1 0.02 0.10 0.99 o -3 9 1 1.54 1.72 1.09 o -2 9 1 5.66 6.25 0.95 o -1 9 1 111.22 120.12 8.15 o 0 9 1 92.52 102.24 6.43 o 1 9 1 0.41 2.90 1.23 o 2 9 1 0.05 -0.45 1.04 o 3 9 1 8.12 7.82 1.34 o 4 9 1 23.80 26.60 2.63 o 5 9 1 0.81 1.13 1.05 o -16 0 2 1.44 2.42 1.61 o -15 0 2 9.19 8.99 1.33 o -14 0 2 64.87 68.65 3.84 o -13 0 2 545.83 543.47 46.20 o -12 0 2 64.04 64.14 10.58 o -11 0 2 359.32 375.33 34.50 o -10 0 2 191.82 176.69 20.31 o -9 0 2 77.32 69.73 8.88 o -8 0 2 1341.19 1476.44 151.74 o -7 0 2 601.64 600.05 39.18 o -6 0 2 10.06 24.09 2.31 o -5 0 2 33.66 44.83 2.11 o -4 0 2 70.79 73.76 2.23 o -3 0 2 627.27 579.74 12.62 o -2 0 2 7798.39 9232.16 38.18 o -1 0 2 2815.50 3303.94 12.95 o 0 0 2 1822.36 1993.03 19.55 o 1 0 2 575.56 571.22 18.04 o 2 0 2 0.51 2.79 2.04 o 3 0 2 164.46 127.59 6.24 o 4 0 2 4633.86 3545.50 137.02 o 5 0 2 338.80 294.22 17.11 o 6 0 2 0.38 3.02 2.70 o 7 0 2 687.29 632.27 79.24 o 8 0 2 774.24 787.46 67.33 o 9 0 2 376.10 392.99 39.71 o 10 0 2 5.18 5.99 1.62 o 11 0 2 188.89 217.16 26.92 o 12 0 2 345.18 379.65 33.65 o 13 0 2 1.51 1.74 1.24 o 14 0 2 184.68 193.17 18.74 o 15 0 2 69.45 69.46 10.07 o -16 1 2 0.36 0.37 0.84 o -15 1 2 30.23 27.13 1.92 o -14 1 2 2.70 3.16 0.92 o -13 1 2 19.56 19.13 1.01 o -12 1 2 16.76 13.46 0.92 o -11 1 2 12.71 13.91 0.93 o -10 1 2 98.24 100.25 4.57 o -9 1 2 183.54 189.35 9.13 o -8 1 2 57.26 62.88 2.12 o -7 1 2 1216.29 1278.62 49.98 o -6 1 2 33.35 37.52 1.59 o -5 1 2 69.03 69.36 2.22 o -4 1 2 660.19 653.84 23.72 o -3 1 2 6365.15 6439.46 324.98 o -2 1 2 6431.62 7067.08 258.96 o -1 1 2 1715.27 1684.33 60.54 o 0 1 2 4036.69 3988.63 132.81 o 1 1 2 28645.53 29718.65 1500.68 o 2 1 2 17259.12 17519.15 1447.64 o 3 1 2 425.97 403.06 30.73 o 4 1 2 273.85 268.76 21.14 o 5 1 2 622.26 598.21 48.09 o 6 1 2 50.88 47.33 3.55 o 7 1 2 574.57 577.74 47.84 o 8 1 2 300.59 289.04 21.62 o 9 1 2 24.53 27.10 1.53 o 10 1 2 36.43 38.89 3.04 o 11 1 2 6.44 5.11 0.96 o 12 1 2 49.28 48.02 3.49 o 13 1 2 36.56 37.26 2.03 o 14 1 2 295.44 304.02 19.87 o 15 1 2 29.47 33.69 1.88 o -16 2 2 5.92 4.84 1.24 o -15 2 2 0.96 0.22 1.11 o -14 2 2 13.18 15.71 1.23 o -13 2 2 0.75 -0.10 0.84 o -12 2 2 561.96 550.76 41.53 o -11 2 2 354.36 352.99 17.41 o -10 2 2 31.80 32.08 1.41 o -9 2 2 0.89 2.65 0.91 o -8 2 2 1020.27 1056.21 59.53 o -7 2 2 247.85 257.66 17.16 o -6 2 2 718.95 759.48 55.30 o -5 2 2 900.22 881.11 50.36 o -4 2 2 944.38 899.92 60.13 o -3 2 2 1407.51 1221.74 86.67 o -2 2 2 841.84 786.40 54.21 o -1 2 2 1020.55 855.83 57.18 o 0 2 2 193.22 180.80 11.54 o 1 2 2 14465.49 13517.89 489.69 o 2 2 2 3975.18 3574.92 96.17 o 3 2 2 1.20 0.44 1.68 o 4 2 2 0.36 2.62 1.10 o 5 2 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