#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:25:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180782 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011393.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_2011393_Fobs loop_ _publ_author_name 'Ghosh, Sutapa' 'Jennissen, Jason D.' 'Zheng, Yaguo' 'Uckun, Fatih M.' _publ_section_title ; Three leflunomide metabolite analogs ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1254 _journal_page_last 1257 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.478 _cell_angle_beta 95.941 _cell_angle_gamma 93.035 _cell_length_a 5.4734 _cell_length_b 11.4048 _cell_length_c 11.5200 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file bk1544PHI493sup3.hkl _cod_data_source_block PHI493 #BEGIN Tags that were not found in dictionaries: _shelx_title ' dde493m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.63 _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 1 0 0 211.56 195.34 2.68 o 2 0 0 14.84 9.54 0.24 o 3 0 0 69.50 67.69 0.69 o 4 0 0 47.98 43.52 2.34 o 5 0 0 153.16 157.18 12.33 o 6 0 0 41.19 45.71 3.61 o -6 1 0 2.79 4.38 0.85 o -5 1 0 11.26 9.99 0.65 o -4 1 0 585.93 577.72 15.22 o -3 1 0 4.22 6.90 0.50 o -2 1 0 984.87 973.69 12.68 o -1 1 0 978.21 928.43 8.69 o 0 1 0 24.99 27.08 1.05 o 1 1 0 4197.41 4001.13 24.05 o 2 1 0 570.10 533.79 11.27 o 3 1 0 51.18 58.73 1.29 o 4 1 0 190.49 184.37 3.02 o 5 1 0 0.10 0.58 0.35 o 6 1 0 78.64 75.97 2.29 o -6 2 0 4.19 2.39 0.70 o -5 2 0 43.41 42.71 1.07 o -4 2 0 0.01 0.19 0.27 o -3 2 0 2661.97 2719.30 31.77 o -2 2 0 9.16 13.53 0.29 o -1 2 0 71.38 94.10 1.85 o 0 2 0 720.45 782.36 4.91 o 1 2 0 1436.57 1411.93 18.78 o 2 2 0 96.18 103.40 1.69 o 3 2 0 295.79 299.63 10.75 o 4 2 0 27.84 25.46 0.70 o 5 2 0 67.11 64.36 6.05 o 6 2 0 10.39 11.44 0.79 o -6 3 0 10.70 8.74 0.70 o -5 3 0 1.96 1.71 0.34 o -4 3 0 46.44 44.37 1.56 o -3 3 0 5.95 3.12 0.28 o -2 3 0 25.79 20.63 0.31 o -1 3 0 3750.33 3658.74 19.21 o 0 3 0 266.82 299.76 5.40 o 1 3 0 18.26 18.31 0.32 o 2 3 0 572.43 610.81 11.39 o 3 3 0 17.17 24.40 0.74 o 4 3 0 20.38 20.28 0.63 o 5 3 0 33.38 32.09 1.08 o 6 3 0 33.29 36.72 1.00 o -6 4 0 0.24 -0.03 0.47 o -5 4 0 74.54 73.02 2.18 o -4 4 0 174.09 160.95 1.60 o -3 4 0 165.41 160.72 2.62 o -2 4 0 526.27 487.55 7.62 o -1 4 0 3061.89 3225.31 15.47 o 0 4 0 3.13 8.39 0.26 o 1 4 0 301.64 304.96 3.10 o 2 4 0 54.41 59.41 1.57 o 3 4 0 50.51 54.66 1.16 o 4 4 0 14.23 11.98 0.59 o 5 4 0 3.61 4.77 0.47 o 6 4 0 1.00 0.00 0.47 o -6 5 0 38.38 44.11 1.84 o -5 5 0 108.27 103.79 2.79 o -4 5 0 192.97 189.11 3.29 o -3 5 0 56.39 53.41 0.97 o -2 5 0 202.29 210.16 2.46 o -1 5 0 375.17 412.20 9.07 o 0 5 0 2788.06 2977.18 12.81 o 1 5 0 0.09 -0.17 0.21 o 2 5 0 96.88 99.91 2.25 o 3 5 0 36.48 41.20 0.97 o 4 5 0 14.11 14.83 0.76 o 5 5 0 18.39 18.80 0.88 o -6 6 0 0.01 0.28 0.55 o -5 6 0 89.68 88.00 1.77 o -4 6 0 534.92 512.24 4.52 o -3 6 0 19.97 20.52 0.60 o -2 6 0 461.25 429.28 7.70 o -1 6 0 163.05 181.49 1.93 o 0 6 0 0.88 2.09 0.23 o 1 6 0 16.23 16.48 0.38 o 2 6 0 51.18 53.01 2.22 o 3 6 0 7.40 8.21 0.62 o 4 6 0 98.41 94.44 2.46 o 5 6 0 48.89 49.26 2.44 o -5 7 0 67.65 64.80 1.56 o -4 7 0 296.53 286.88 2.57 o -3 7 0 394.54 377.75 7.79 o -2 7 0 4.27 5.68 0.39 o -1 7 0 2.44 3.53 0.27 o 0 7 0 163.23 173.65 2.27 o 1 7 0 297.25 275.89 2.06 o 2 7 0 269.25 260.33 8.30 o 3 7 0 84.97 82.60 5.25 o 4 7 0 15.87 17.97 1.24 o 5 7 0 24.91 25.22 1.13 o -5 8 0 0.15 0.65 0.49 o -4 8 0 32.73 35.83 1.14 o -3 8 0 9.50 8.54 0.48 o -2 8 0 37.00 38.41 0.81 o -1 8 0 208.96 202.72 2.89 o 0 8 0 7.34 6.10 0.39 o 1 8 0 360.01 342.97 7.89 o 2 8 0 611.15 611.04 17.35 o 3 8 0 14.71 12.99 0.79 o 4 8 0 22.17 21.20 1.72 o -5 9 0 16.84 15.97 0.91 o -4 9 0 4.63 3.83 0.58 o -3 9 0 197.44 184.87 1.97 o -2 9 0 8.22 5.15 0.42 o -1 9 0 7.80 5.59 0.55 o 0 9 0 45.72 46.85 0.90 o 1 9 0 12.31 12.01 0.59 o 2 9 0 99.86 94.14 7.19 o 3 9 0 5.09 6.28 0.67 o 4 9 0 6.24 7.47 0.74 o -4 10 0 36.15 38.04 1.84 o -3 10 0 3.11 3.65 0.56 o -2 10 0 28.48 24.96 0.97 o -1 10 0 69.24 59.40 3.58 o 0 10 0 1.80 2.14 0.49 o 1 10 0 134.98 134.73 1.68 o 2 10 0 6.09 4.96 0.95 o 3 10 0 19.38 18.56 1.72 o -3 11 0 69.61 72.99 2.39 o -2 11 0 27.18 28.97 1.09 o -1 11 0 3.65 3.86 0.56 o 0 11 0 83.29 86.19 4.90 o 1 11 0 0.41 0.80 0.53 o 2 11 0 5.13 3.46 0.64 o -2 12 0 26.72 24.13 1.19 o -1 12 0 11.76 13.47 0.84 o 0 12 0 0.77 1.27 0.53 o 1 12 0 73.13 80.95 2.74 o -1 -12 1 65.92 64.77 2.39 o 0 -12 1 37.32 39.93 1.30 o 1 -12 1 8.29 5.66 0.63 o 2 -12 1 5.79 6.03 0.66 o 3 -12 1 20.82 20.78 1.02 o -2 -11 1 0.85 1.29 0.77 o -1 -11 1 37.07 38.64 1.56 o 0 -11 1 0.50 0.62 0.65 o 1 -11 1 54.70 50.84 2.44 o 2 -11 1 152.32 145.75 5.13 o 3 -11 1 0.18 -0.28 0.50 o 4 -11 1 23.59 25.02 1.09 o -3 -10 1 32.03 28.64 2.89 o -2 -10 1 98.49 98.06 5.90 o -1 -10 1 9.90 10.56 0.56 o 0 -10 1 3.73 2.89 0.51 o 1 -10 1 27.91 34.10 1.07 o 2 -10 1 0.08 -0.07 0.47 o 3 -10 1 146.22 137.92 1.75 o 4 -10 1 38.65 37.06 1.25 o -4 -9 1 7.01 8.24 1.27 o -3 -9 1 9.25 8.46 0.77 o -2 -9 1 20.76 21.28 0.75 o -1 -9 1 144.36 148.13 1.66 o 0 -9 1 12.56 13.25 0.53 o 1 -9 1 16.09 21.32 0.83 o 2 -9 1 79.91 75.48 1.35 o 3 -9 1 17.89 21.11 0.69 o 4 -9 1 58.08 56.37 1.78 o 5 -9 1 27.51 28.58 1.54 o -4 -8 1 3.91 4.18 0.60 o -3 -8 1 106.57 102.88 4.18 o -2 -8 1 13.44 15.43 0.66 o -1 -8 1 0.02 0.33 0.34 o 0 -8 1 238.23 235.98 4.95 o 1 -8 1 94.10 102.32 1.70 o 2 -8 1 20.22 17.80 0.70 o 3 -8 1 8.29 7.39 0.46 o 4 -8 1 1.76 2.56 0.63 o 5 -8 1 0.71 0.48 0.51 o -5 -7 1 1.75 1.93 0.56 o -4 -7 1 23.99 20.68 0.91 o -3 -7 1 45.87 48.61 2.99 o -2 -7 1 163.87 156.97 3.58 o -1 -7 1 53.16 56.94 0.90 o 0 -7 1 74.14 73.64 0.91 o 1 -7 1 18.45 21.54 0.63 o 2 -7 1 60.22 58.32 0.91 o 3 -7 1 280.37 268.56 2.24 o 4 -7 1 1.02 1.11 0.40 o 5 -7 1 2.86 2.32 0.54 o -5 -6 1 12.80 10.51 0.74 o -4 -6 1 18.84 18.46 0.84 o -3 -6 1 0.52 0.33 0.39 o -2 -6 1 2.07 2.05 0.34 o -1 -6 1 126.03 125.99 3.12 o 0 -6 1 2.68 6.37 0.35 o 1 -6 1 8.41 4.02 0.25 o 2 -6 1 216.23 211.41 3.87 o 3 -6 1 4.09 4.61 0.37 o 4 -6 1 230.10 220.70 2.43 o 5 -6 1 7.59 6.85 0.53 o 6 -6 1 5.72 6.59 0.72 o -5 -5 1 49.13 48.27 1.34 o -4 -5 1 1.26 1.52 0.42 o -3 -5 1 386.60 403.94 10.22 o -2 -5 1 2.08 2.01 0.32 o -1 -5 1 13.48 16.38 0.46 o 0 -5 1 1308.96 1382.19 12.72 o 1 -5 1 89.13 88.70 1.14 o 2 -5 1 165.81 172.05 1.41 o 3 -5 1 336.75 337.90 2.82 o 4 -5 1 0.01 -0.11 0.31 o 5 -5 1 36.36 35.46 1.06 o 6 -5 1 16.74 18.53 1.10 o -6 -4 1 1.46 1.46 0.47 o -5 -4 1 4.59 3.85 0.44 o -4 -4 1 60.72 57.96 2.31 o -3 -4 1 46.75 48.53 1.53 o -2 -4 1 86.07 95.84 1.58 o -1 -4 1 105.09 110.81 2.26 o 0 -4 1 0.36 0.00 0.24 o 1 -4 1 1067.20 1075.14 12.38 o 2 -4 1 24.43 31.26 0.78 o 3 -4 1 5.66 5.82 0.36 o 4 -4 1 82.00 69.23 1.14 o 5 -4 1 32.39 30.75 1.04 o 6 -4 1 1.72 1.10 0.75 o -6 -3 1 47.53 45.79 1.25 o -5 -3 1 4.67 4.47 0.44 o -4 -3 1 77.53 76.01 2.47 o -3 -3 1 0.32 0.16 0.18 o -2 -3 1 551.11 553.14 10.73 o -1 -3 1 8.75 13.23 0.34 o 0 -3 1 2639.98 2652.58 8.11 o 1 -3 1 24.24 16.65 0.38 o 2 -3 1 60.65 75.43 0.79 o 3 -3 1 81.94 71.39 1.09 o 4 -3 1 3.31 4.47 0.36 o 5 -3 1 14.39 12.67 0.54 o 6 -3 1 5.47 5.53 0.95 o -5 -2 1 1.53 1.22 0.32 o -4 -2 1 79.94 76.88 1.67 o -3 -2 1 13.26 11.19 0.52 o -2 -2 1 231.83 231.16 5.77 o -1 -2 1 169.59 139.10 1.77 o 0 -2 1 44.07 40.23 0.88 o 1 -2 1 15.13 13.25 0.28 o 2 -2 1 342.69 308.17 2.42 o 3 -2 1 11.41 10.65 0.50 o 4 -2 1 180.95 169.05 4.28 o 5 -2 1 39.87 35.51 1.38 o 6 -2 1 0.71 1.18 0.49 o -5 -1 1 154.98 147.79 5.99 o -4 -1 1 77.10 72.67 2.44 o -3 -1 1 114.67 114.33 3.28 o -2 -1 1 351.63 365.44 6.99 o -1 -1 1 270.98 298.32 5.47 o 0 -1 1 141.09 153.83 0.88 o 1 -1 1 157.00 139.45 1.77 o 2 -1 1 23.10 27.52 0.55 o 3 -1 1 176.64 178.34 4.97 o 4 -1 1 76.67 70.28 2.28 o 5 -1 1 2.29 2.30 0.67 o 6 -1 1 1.07 1.70 0.50 o -6 0 1 4.30 4.58 0.85 o -5 0 1 5.35 4.70 0.44 o -4 0 1 0.39 0.35 0.22 o -3 0 1 27.31 24.47 1.04 o -2 0 1 77.80 77.58 2.11 o -1 0 1 4190.73 3712.19 22.82 o 0 0 1 192.65 209.14 7.44 o 1 0 1 301.34 299.26 4.43 o 2 0 1 113.02 123.14 1.18 o 3 0 1 45.10 41.74 0.51 o 4 0 1 23.93 22.96 0.96 o 5 0 1 38.73 41.59 2.64 o 6 0 1 12.06 11.76 1.29 o -6 1 1 0.01 0.10 0.44 o -5 1 1 0.63 0.52 0.31 o -4 1 1 46.61 41.12 1.23 o -3 1 1 13.70 18.65 0.56 o -2 1 1 38.06 32.55 1.53 o -1 1 1 918.26 829.74 9.64 o 0 1 1 727.77 766.93 11.27 o 1 1 1 400.01 416.52 1.90 o 2 1 1 54.27 69.11 2.05 o 3 1 1 5.65 5.82 0.40 o 4 1 1 203.57 190.02 3.80 o 5 1 1 0.42 1.20 0.35 o 6 1 1 1.74 1.99 0.80 o -6 2 1 20.16 22.30 2.79 o -5 2 1 54.19 53.33 3.96 o -4 2 1 58.59 64.47 2.42 o -3 2 1 62.50 79.14 0.75 o -2 2 1 0.66 3.69 1.38 o -1 2 1 344.60 354.67 5.63 o 0 2 1 2443.59 2361.50 21.53 o 1 2 1 40.78 47.38 1.20 o 2 2 1 194.96 188.89 2.92 o 3 2 1 404.26 394.10 6.52 o 4 2 1 1.22 1.36 0.33 o 5 2 1 22.68 19.60 1.29 o 6 2 1 0.01 0.95 0.53 o -6 3 1 9.37 9.51 1.07 o -5 3 1 15.35 13.64 1.02 o -4 3 1 206.31 190.67 1.73 o -3 3 1 180.31 178.45 1.15 o -2 3 1 388.29 374.28 7.85 o -1 3 1 9.57 12.25 0.34 o 0 3 1 1243.70 1287.78 4.13 o 1 3 1 690.23 703.26 9.83 o 2 3 1 82.36 75.13 2.36 o 3 3 1 30.16 34.58 0.88 o 4 3 1 97.00 97.33 2.58 o 5 3 1 0.07 0.30 0.35 o 6 3 1 0.13 0.27 0.44 o -6 4 1 35.56 35.51 1.32 o -5 4 1 23.70 20.16 1.69 o -4 4 1 1.96 2.73 0.34 o -3 4 1 476.77 473.16 3.65 o -2 4 1 97.01 92.71 1.88 o -1 4 1 425.08 428.95 7.52 o 0 4 1 1212.40 1251.83 4.56 o 1 4 1 195.72 212.15 2.11 o 2 4 1 40.84 38.94 0.51 o 3 4 1 158.72 152.48 3.30 o 4 4 1 105.19 96.17 4.14 o 5 4 1 4.40 4.60 0.47 o -6 5 1 0.18 0.20 0.49 o -5 5 1 50.61 52.29 1.67 o -4 5 1 0.39 0.43 0.90 o -3 5 1 180.18 181.73 2.52 o -2 5 1 597.50 580.99 14.86 o -1 5 1 760.89 768.80 6.45 o 0 5 1 115.98 135.89 1.54 o 1 5 1 620.15 639.14 8.96 o 2 5 1 39.63 41.08 0.96 o 3 5 1 70.42 64.24 5.75 o 4 5 1 19.58 16.96 1.21 o 5 5 1 2.40 2.62 0.47 o -6 6 1 0.45 1.10 0.52 o -5 6 1 22.88 21.71 0.95 o -4 6 1 120.21 124.71 3.86 o -3 6 1 540.91 504.38 3.02 o -2 6 1 194.25 174.98 3.13 o -1 6 1 104.10 99.07 1.55 o 0 6 1 46.30 41.45 0.59 o 1 6 1 111.24 100.77 1.45 o 2 6 1 14.59 13.75 0.69 o 3 6 1 104.74 100.26 1.71 o 4 6 1 6.54 5.08 0.77 o 5 6 1 0.09 -0.12 0.53 o -5 7 1 8.81 8.26 0.82 o -4 7 1 25.65 25.10 0.96 o -3 7 1 19.90 21.68 0.64 o -2 7 1 153.85 133.41 1.74 o -1 7 1 39.98 43.60 0.78 o 0 7 1 202.62 211.74 3.63 o 1 7 1 2.02 2.41 0.34 o 2 7 1 26.48 25.85 1.29 o 3 7 1 6.21 6.08 0.62 o 4 7 1 28.75 27.07 2.39 o -5 8 1 5.49 6.29 0.92 o -4 8 1 86.35 87.62 2.41 o -3 8 1 0.11 0.33 0.32 o -2 8 1 136.38 134.17 1.75 o -1 8 1 33.80 38.13 0.99 o 0 8 1 23.54 18.81 0.60 o 1 8 1 2.62 2.17 0.35 o 2 8 1 212.38 203.43 3.68 o 3 8 1 14.72 14.12 0.85 o 4 8 1 7.76 6.85 0.74 o -4 9 1 38.20 41.58 3.14 o -3 9 1 198.61 195.70 2.61 o -2 9 1 123.95 112.34 2.33 o -1 9 1 12.39 13.46 0.72 o 0 9 1 47.66 52.41 0.98 o 1 9 1 17.24 18.16 0.84 o 2 9 1 1.23 1.63 0.47 o 3 9 1 48.35 48.95 2.12 o -4 10 1 84.36 85.45 1.92 o -3 10 1 0.12 0.39 0.47 o -2 10 1 6.11 7.84 0.65 o -1 10 1 232.50 216.89 7.39 o 0 10 1 5.01 2.48 0.51 o 1 10 1 20.84 19.83 0.89 o 2 10 1 2.18 2.80 0.60 o 3 10 1 0.01 -0.70 0.70 o -3 11 1 165.32 175.00 3.78 o -2 11 1 0.18 -0.44 0.87 o -1 11 1 0.35 -0.02 0.65 o 0 11 1 20.14 16.03 1.29 o 1 11 1 26.37 24.97 1.03 o -1 12 1 1.67 1.47 0.70 o 0 12 1 9.31 7.97 1.10 o 0 -13 2 44.85 54.43 1.56 o 1 -13 2 34.67 34.63 1.32 o -2 -12 2 38.19 37.29 1.74 o -1 -12 2 8.46 10.94 0.82 o 0 -12 2 11.18 11.43 0.79 o 1 -12 2 39.47 41.88 1.57 o 2 -12 2 1.65 1.63 0.52 o 3 -12 2 74.05 76.22 1.80 o -3 -11 2 5.58 4.47 0.63 o -2 -11 2 10.22 11.17 0.64 o -1 -11 2 68.17 67.28 1.94 o 0 -11 2 34.18 35.66 1.16 o 1 -11 2 7.39 10.21 1.10 o 2 -11 2 12.01 8.62 0.69 o 3 -11 2 23.23 21.11 0.97 o 4 -11 2 25.56 26.51 1.13 o -3 -10 2 0.02 -0.30 0.49 o -2 -10 2 34.81 30.75 1.08 o -1 -10 2 213.85 213.35 2.87 o 0 -10 2 91.05 92.80 2.34 o 1 -10 2 19.44 18.82 0.81 o 2 -10 2 32.25 30.46 1.47 o 3 -10 2 0.34 0.20 0.35 o 4 -10 2 7.72 7.24 0.54 o -4 -9 2 48.46 49.02 1.41 o -3 -9 2 93.04 84.72 4.93 o -2 -9 2 100.28 96.42 1.37 o -1 -9 2 394.90 398.94 2.77 o 0 -9 2 406.50 396.56 5.10 o 1 -9 2 5.25 5.94 0.60 o 2 -9 2 81.85 77.15 2.34 o 3 -9 2 7.65 7.34 0.47 o 4 -9 2 13.64 11.85 0.79 o 5 -9 2 1.48 2.30 0.58 o -5 -8 2 7.67 8.13 0.76 o -4 -8 2 89.93 81.15 2.34 o -3 -8 2 0.47 0.83 0.37 o -2 -8 2 186.28 190.28 5.05 o -1 -8 2 615.81 579.83 12.10 o 0 -8 2 8.62 6.97 0.65 o 1 -8 2 43.88 47.64 0.83 o 2 -8 2 2.62 1.71 0.31 o 3 -8 2 48.63 48.09 1.25 o 4 -8 2 104.53 100.04 2.50 o 5 -8 2 2.46 2.31 0.45 o -5 -7 2 22.88 22.04 1.05 o -4 -7 2 5.47 4.10 0.56 o -3 -7 2 236.86 223.94 6.81 o -2 -7 2 7.77 8.86 0.47 o -1 -7 2 311.18 298.24 3.96 o 0 -7 2 23.39 23.42 0.43 o 1 -7 2 21.04 19.05 0.52 o 2 -7 2 0.35 0.13 0.27 o 3 -7 2 62.89 60.44 1.01 o 4 -7 2 118.30 109.44 1.58 o 5 -7 2 295.22 292.96 3.15 o -5 -6 2 36.06 35.88 1.20 o -4 -6 2 149.29 152.72 6.51 o -3 -6 2 1.63 1.47 0.32 o -2 -6 2 192.07 202.93 3.67 o -1 -6 2 118.03 113.26 1.14 o 0 -6 2 273.70 292.33 3.55 o 1 -6 2 1066.10 1166.63 16.71 o 2 -6 2 1.51 0.95 0.26 o 3 -6 2 283.99 265.97 4.74 o 4 -6 2 33.77 31.19 0.77 o 5 -6 2 0.40 0.28 0.39 o 6 -6 2 56.08 59.74 2.44 o -6 -5 2 0.03 0.40 0.70 o -5 -5 2 15.63 13.88 1.15 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