#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017483.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_2017483_Fobs loop_ _publ_author_name 'Sridhar, B.' 'Ravikumar, K.' 'Krishnan, Harihara' 'Singh, A. N.' _publ_section_title ; Multicomponent crystals of erlotinib ; _journal_coeditor_code SF3120 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o33 _journal_page_last o38 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.705 _cell_angle_beta 108.738 _cell_angle_gamma 111.873 _cell_length_a 9.0227 _cell_length_b 10.4548 _cell_length_c 13.2014 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file sf3120Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AF20m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.42 _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 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1 2 0 59.50 44.04 0.92 o 2 2 0 646.08 663.48 8.10 o 3 2 0 204.23 236.11 2.95 o 4 2 0 71.01 73.86 1.14 o 5 2 0 418.77 418.37 6.18 o 6 2 0 0.41 0.18 0.25 o 7 2 0 12.28 12.36 0.75 o 8 2 0 0.22 0.53 0.50 o -9 3 0 19.43 14.85 0.91 o -8 3 0 9.34 10.62 0.61 o -7 3 0 106.76 114.15 2.46 o -6 3 0 28.55 34.85 0.82 o -5 3 0 2.49 2.77 0.18 o -4 3 0 218.33 230.06 2.91 o -3 3 0 8.03 7.20 0.20 o -2 3 0 0.95 1.09 0.20 o -1 3 0 708.81 736.08 8.64 o 0 3 0 452.99 474.79 6.51 o 1 3 0 0.27 0.84 0.20 o 2 3 0 1370.39 1579.73 18.47 o 3 3 0 246.75 280.85 3.52 o 4 3 0 72.62 74.51 1.43 o 5 3 0 1.63 1.49 0.29 o 6 3 0 48.85 45.79 1.94 o 7 3 0 0.29 0.53 0.50 o -10 4 0 0.30 -0.35 0.35 o -9 4 0 12.47 12.02 0.61 o -8 4 0 0.80 1.88 0.41 o -7 4 0 0.77 0.24 0.22 o -6 4 0 18.24 11.52 0.42 o -5 4 0 13.15 11.66 0.35 o -4 4 0 91.51 78.53 1.27 o -3 4 0 67.42 72.80 1.32 o -2 4 0 1495.99 1571.39 21.53 o -1 4 0 1698.81 1703.71 19.92 o 0 4 0 611.18 612.56 7.32 o 1 4 0 3027.70 3435.27 52.20 o 2 4 0 148.16 156.59 2.11 o 3 4 0 0.31 0.59 0.20 o 4 4 0 13.30 12.35 0.75 o 5 4 0 56.43 56.16 1.75 o 6 4 0 0.34 0.53 0.25 o 7 4 0 12.63 12.91 1.00 o -10 5 0 3.98 5.29 0.75 o -9 5 0 15.70 15.17 0.85 o -8 5 0 42.58 34.24 1.25 o -7 5 0 7.21 5.67 0.50 o -6 5 0 148.26 154.84 3.16 o -5 5 0 17.80 14.37 0.42 o -4 5 0 302.64 327.99 4.04 o -3 5 0 195.65 220.08 3.39 o -2 5 0 446.76 440.18 5.32 o -1 5 0 757.23 802.45 9.51 o 0 5 0 530.23 551.58 6.61 o 1 5 0 27.76 25.02 0.55 o 2 5 0 11.31 12.79 0.51 o 3 5 0 23.43 21.26 0.66 o 4 5 0 11.73 11.65 0.61 o 5 5 0 1.37 1.59 0.50 o 6 5 0 0.01 0.12 0.35 o -10 6 0 6.44 5.59 1.24 o -9 6 0 5.15 5.37 0.59 o -8 6 0 12.98 9.54 0.75 o -7 6 0 330.50 320.15 6.11 o -6 6 0 65.17 60.18 1.28 o -5 6 0 0.11 0.82 0.20 o -4 6 0 276.79 285.92 4.28 o -3 6 0 154.15 196.52 3.06 o -2 6 0 114.59 143.12 1.97 o -1 6 0 66.18 65.24 1.07 o 0 6 0 77.56 74.10 1.14 o 1 6 0 1.10 1.91 0.37 o 2 6 0 101.42 95.69 1.83 o 3 6 0 23.87 22.97 0.82 o 4 6 0 5.79 5.21 0.41 o 5 6 0 0.67 1.06 0.50 o -10 7 0 10.51 12.36 1.00 o -9 7 0 0.15 0.35 0.35 o -8 7 0 247.70 259.58 6.00 o -7 7 0 1.21 0.82 0.71 o -6 7 0 22.90 17.46 0.62 o -5 7 0 65.69 59.81 1.22 o -4 7 0 75.80 75.67 1.78 o -3 7 0 15.19 13.76 0.51 o -2 7 0 71.83 61.00 2.15 o -1 7 0 106.84 101.91 1.49 o 0 7 0 33.25 31.28 1.13 o 1 7 0 84.88 82.25 2.08 o 2 7 0 0.53 1.13 0.24 o 3 7 0 160.72 148.60 2.71 o 4 7 0 1.10 0.42 0.24 o -9 8 0 8.12 10.49 0.88 o -8 8 0 3.04 3.36 0.50 o -7 8 0 35.90 41.26 1.08 o -6 8 0 33.21 31.34 0.87 o -5 8 0 51.04 43.58 1.14 o -4 8 0 22.18 20.91 0.73 o -3 8 0 12.37 11.45 0.51 o -2 8 0 2.38 2.39 0.35 o -1 8 0 119.51 115.19 5.82 o 0 8 0 106.32 105.50 3.35 o 1 8 0 2.54 2.52 0.50 o 2 8 0 74.25 64.85 3.35 o 3 8 0 0.03 0.64 0.24 o -9 9 0 1.07 0.71 0.50 o -8 9 0 35.70 33.76 1.36 o -7 9 0 47.76 47.78 2.47 o -6 9 0 60.55 57.07 1.44 o -5 9 0 34.37 29.13 0.87 o -4 9 0 115.97 103.34 2.04 o -3 9 0 50.34 48.81 1.31 o -2 9 0 68.96 72.76 2.00 o -1 9 0 10.89 9.00 0.75 o 0 9 0 12.97 14.25 0.85 o 1 9 0 19.71 19.63 1.00 o 2 9 0 0.35 0.71 0.35 o -8 10 0 0.86 0.59 0.35 o -7 10 0 1.71 2.37 0.48 o -6 10 0 107.71 108.27 2.17 o -5 10 0 0.36 0.35 0.20 o -4 10 0 28.52 28.65 0.94 o -3 10 0 54.82 53.66 1.75 o -2 10 0 87.31 86.98 2.82 o -1 10 0 44.26 43.79 1.50 o 0 10 0 0.20 0.94 0.35 o 1 10 0 15.16 16.97 1.00 o -8 11 0 0.69 0.71 0.50 o -7 11 0 19.46 15.90 0.82 o -6 11 0 5.19 4.30 0.45 o -5 11 0 1.33 2.25 0.41 o -4 11 0 8.40 6.89 0.75 o -3 11 0 20.04 19.60 1.00 o -2 11 0 0.14 0.59 0.35 o -1 11 0 0.24 0.35 0.32 o -6 12 0 0.80 1.41 0.41 o -5 12 0 3.71 3.57 0.50 o -4 12 0 0.31 -0.53 0.53 o -3 12 0 2.09 2.47 0.50 o 2 -12 1 7.93 9.19 0.88 o 3 -12 1 3.45 4.77 0.75 o 4 -12 1 1.83 1.59 0.50 o 5 -12 1 23.37 23.68 0.94 o 6 -12 1 3.93 3.69 0.46 o 0 -11 1 2.99 2.66 0.50 o 1 -11 1 0.42 1.41 0.50 o 2 -11 1 0.16 -0.12 0.35 o 3 -11 1 6.07 4.96 0.59 o 4 -11 1 6.39 6.99 0.61 o 5 -11 1 15.55 15.81 0.73 o 6 -11 1 0.69 1.15 0.29 o 7 -11 1 2.99 3.70 0.41 o 8 -11 1 0.64 1.41 0.50 o -1 -10 1 3.29 2.61 0.71 o 0 -10 1 3.04 3.67 0.71 o 1 -10 1 4.45 4.70 0.59 o 2 -10 1 500.09 536.88 9.98 o 3 -10 1 5.05 4.81 0.61 o 4 -10 1 0.31 1.10 0.68 o 5 -10 1 1.81 2.25 0.41 o 6 -10 1 22.37 20.61 0.82 o 7 -10 1 15.80 14.83 0.73 o 8 -10 1 2.01 1.41 0.50 o -3 -9 1 6.21 4.94 1.06 o -2 -9 1 14.16 13.70 1.24 o -1 -9 1 125.63 122.50 3.00 o 0 -9 1 149.88 149.53 3.49 o 1 -9 1 233.64 250.73 5.11 o 2 -9 1 0.00 -0.12 0.20 o 3 -9 1 0.84 0.71 0.20 o 4 -9 1 8.43 7.85 0.65 o 5 -9 1 4.85 3.79 0.41 o 6 -9 1 5.32 4.93 0.42 o 7 -9 1 23.79 21.07 0.82 o 8 -9 1 0.10 -0.12 0.35 o 9 -9 1 3.51 4.58 0.88 o -4 -8 1 2.42 2.12 0.50 o -3 -8 1 0.12 0.12 0.44 o -2 -8 1 156.06 145.61 3.11 o -1 -8 1 22.58 17.62 1.59 o 0 -8 1 11.76 10.44 0.75 o 1 -8 1 49.30 47.60 1.32 o 2 -8 1 62.14 59.42 1.36 o 3 -8 1 34.62 31.64 1.14 o 4 -8 1 5.15 3.68 0.41 o 5 -8 1 14.57 13.37 0.61 o 6 -8 1 33.81 37.96 1.04 o 7 -8 1 158.56 162.73 3.82 o 8 -8 1 7.33 7.95 0.75 o 9 -8 1 1.53 1.76 0.50 o -5 -7 1 2.31 2.52 0.50 o -4 -7 1 10.59 10.49 0.81 o -3 -7 1 20.95 18.59 0.73 o -2 -7 1 6.00 4.61 0.41 o -1 -7 1 164.07 157.57 2.70 o 0 -7 1 32.90 28.46 0.60 o 1 -7 1 269.61 258.92 7.78 o 2 -7 1 4.57 6.49 0.41 o 3 -7 1 160.53 163.55 2.65 o 4 -7 1 15.54 16.41 0.62 o 5 -7 1 73.44 64.33 1.35 o 6 -7 1 64.35 61.46 1.40 o 7 -7 1 0.09 -0.18 0.25 o 8 -7 1 150.58 150.75 3.88 o 9 -7 1 0.89 0.71 0.50 o -5 -6 1 22.70 24.71 1.00 o -4 -6 1 49.57 47.93 1.22 o -3 -6 1 7.94 7.31 0.41 o -2 -6 1 1.28 0.47 0.20 o -1 -6 1 489.51 494.75 6.08 o 0 -6 1 46.97 44.60 1.05 o 1 -6 1 46.11 38.59 0.67 o 2 -6 1 0.75 1.06 0.20 o 3 -6 1 1140.19 1286.25 17.80 o 4 -6 1 129.35 134.14 2.24 o 5 -6 1 13.14 11.66 0.41 o 6 -6 1 95.90 97.71 2.40 o 7 -6 1 25.16 30.03 2.47 o 8 -6 1 14.74 13.26 0.75 o 9 -6 1 0.70 0.88 0.50 o -6 -5 1 1.02 1.59 0.53 o -5 -5 1 40.65 36.60 1.59 o -4 -5 1 10.46 9.03 0.78 o -3 -5 1 50.17 47.43 1.47 o -2 -5 1 127.25 130.13 3.36 o -1 -5 1 0.00 0.23 0.20 o 0 -5 1 39.03 39.28 0.71 o 1 -5 1 146.30 151.61 1.97 o 2 -5 1 331.37 359.57 5.16 o 3 -5 1 328.12 320.16 4.69 o 5 -5 1 19.37 18.98 0.59 o 6 -5 1 37.69 33.67 0.74 o 7 -5 1 13.09 12.36 0.75 o 8 -5 1 0.56 0.00 0.25 o 9 -5 1 4.46 4.42 0.50 o -7 -4 1 0.05 0.35 0.32 o -6 -4 1 0.07 -0.37 0.25 o -5 -4 1 185.55 193.27 3.99 o -4 -4 1 3.11 2.29 0.29 o -3 -4 1 15.30 15.54 1.16 o -2 -4 1 80.56 86.19 1.25 o -1 -4 1 198.35 230.49 3.31 o 0 -4 1 627.61 588.99 7.01 o 1 -4 1 6.59 7.14 0.22 o 2 -4 1 469.74 432.16 6.11 o 3 -4 1 20.40 21.19 0.46 o 4 -4 1 3.85 1.69 0.20 o 5 -4 1 11.87 13.94 0.38 o 6 -4 1 14.87 15.20 0.51 o 7 -4 1 8.25 11.00 0.57 o 8 -4 1 158.40 158.51 2.78 o 9 -4 1 0.06 -0.12 0.35 o -7 -3 1 0.80 1.24 0.50 o -6 -3 1 146.46 139.91 3.11 o -5 -3 1 10.65 10.77 0.75 o -4 -3 1 13.88 11.43 0.86 o -3 -3 1 0.10 0.00 0.18 o -2 -3 1 902.82 986.57 11.64 o -1 -3 1 109.32 97.65 1.31 o 0 -3 1 30.31 23.22 0.42 o 1 -3 1 1198.01 1173.76 13.85 o 2 -3 1 2316.91 2266.74 26.46 o 3 -3 1 733.91 690.00 8.11 o 4 -3 1 607.09 631.06 7.58 o 5 -3 1 262.44 293.34 3.65 o 6 -3 1 14.31 14.60 0.56 o 7 -3 1 31.36 33.63 0.89 o 8 -3 1 3.73 3.77 0.41 o 9 -3 1 24.63 24.71 1.00 o -8 -2 1 4.98 6.18 0.75 o -7 -2 1 32.09 29.53 1.25 o -6 -2 1 105.54 105.54 2.50 o -5 -2 1 7.86 6.17 0.63 o -4 -2 1 3.18 2.97 0.20 o -3 -2 1 241.76 231.92 2.95 o -2 -2 1 68.67 79.43 1.22 o -1 -2 1 2975.60 3081.59 35.75 o 0 -2 1 3470.33 3687.13 48.95 o 1 -2 1 203.03 195.85 2.42 o 2 -2 1 388.06 398.13 4.76 o 3 -2 1 836.53 830.00 9.70 o 4 -2 1 1740.68 2040.52 23.81 o 5 -2 1 134.76 153.28 2.07 o 6 -2 1 169.83 160.89 4.26 o 7 -2 1 13.89 13.66 0.61 o 8 -2 1 22.58 23.28 1.94 o 9 -2 1 4.48 4.94 0.50 o -8 -1 1 6.06 6.69 0.71 o -7 -1 1 104.12 105.39 2.50 o -6 -1 1 336.00 336.26 6.24 o -5 -1 1 36.15 30.19 1.27 o -4 -1 1 69.18 67.24 1.27 o -3 -1 1 139.29 161.65 2.12 o -2 -1 1 25.32 23.53 0.41 o -1 -1 1 2488.52 2611.85 34.95 o 0 -1 1 4.69 3.00 0.25 o 1 -1 1 540.39 585.48 6.92 o 2 -1 1 3995.10 3924.37 57.01 o 3 -1 1 3770.45 3998.32 46.25 o 4 -1 1 209.26 217.37 2.78 o 5 -1 1 56.64 53.30 0.92 o 6 -1 1 33.77 36.32 0.87 o 7 -1 1 8.27 7.30 1.24 o 8 -1 1 2.99 3.59 0.88 o 9 -1 1 3.72 5.26 1.24 o -9 0 1 0.29 0.35 0.35 o -8 0 1 4.78 3.09 0.53 o -7 0 1 114.35 120.04 2.75 o -6 0 1 5.26 3.66 0.41 o -5 0 1 168.97 185.57 2.42 o -4 0 1 391.85 409.54 6.11 o -3 0 1 176.27 157.69 2.37 o -2 0 1 856.54 799.53 10.89 o -1 0 1 1057.73 1021.62 13.71 o 1 0 1 60.65 55.78 0.71 o 2 0 1 7.34 10.84 0.41 o 3 0 1 4.19 5.14 0.18 o 4 0 1 7.19 9.47 0.51 o 5 0 1 0.23 0.62 0.18 o 6 0 1 336.21 328.78 6.11 o 7 0 1 28.56 27.76 1.24 o 8 0 1 11.22 11.04 1.06 o -9 1 1 0.01 0.00 0.25 o -8 1 1 17.20 13.78 0.75 o -7 1 1 7.94 4.01 0.41 o -6 1 1 4.14 6.32 0.42 o -5 1 1 503.03 610.56 7.34 o -4 1 1 299.87 311.68 4.08 o -3 1 1 441.66 486.06 6.32 o -2 1 1 2099.20 2154.39 36.63 o -1 1 1 1545.62 1441.87 23.95 o 0 1 1 137.18 147.23 1.76 o 1 1 1 203.72 181.92 3.53 o 2 1 1 10.91 7.27 0.46 o 3 1 1 9.99 8.59 0.27 o 4 1 1 43.31 35.74 0.71 o 5 1 1 17.59 15.53 0.51 o 6 1 1 242.93 243.57 4.74 o 7 1 1 1.53 1.76 0.50 o 8 1 1 16.82 18.19 1.00 o -9 2 1 0.01 0.18 0.25 o -8 2 1 71.70 61.54 1.43 o -7 2 1 48.98 45.49 1.08 o -6 2 1 2.14 1.99 0.30 o -5 2 1 1045.20 1137.33 13.45 o -4 2 1 178.49 256.79 3.21 o -3 2 1 43.35 46.37 0.76 o -2 2 1 1.67 2.66 0.18 o -1 2 1 89.62 66.72 0.88 o 0 2 1 2562.77 2535.22 37.34 o 1 2 1 173.52 161.16 2.37 o 2 2 1 650.41 661.52 7.89 o 3 2 1 5.45 5.55 0.22 o 4 2 1 216.64 207.77 3.26 o 5 2 1 1199.03 1265.10 17.31 o 6 2 1 202.85 203.74 4.24 o 7 2 1 4.74 6.15 0.71 o -10 3 1 3.67 4.77 0.50 o -9 3 1 37.96 31.80 1.02 o -8 3 1 91.72 86.69 1.76 o -7 3 1 37.95 30.73 0.82 o -6 3 1 0.26 -0.12 0.20 o -5 3 1 447.50 422.01 5.11 o -4 3 1 0.10 1.20 0.20 o -3 3 1 89.88 93.22 1.83 o -2 3 1 10.97 9.34 0.27 o -1 3 1 19.96 21.71 0.38 o 0 3 1 105.97 108.20 1.45 o 1 3 1 243.88 227.55 3.39 o 2 3 1 105.07 95.57 1.63 o 3 3 1 1.16 0.71 0.20 o 4 3 1 515.44 533.27 7.61 o 5 3 1 0.32 0.24 0.20 o 6 3 1 0.46 0.71 0.53 o 7 3 1 0.35 0.35 0.35 o -10 4 1 3.06 4.13 0.53 o -9 4 1 3.69 3.90 0.41 o -8 4 1 14.27 13.67 0.61 o -7 4 1 363.64 373.31 5.56 o -6 4 1 9.44 8.49 0.51 o -5 4 1 66.47 74.13 1.14 o -4 4 1 6.36 6.18 0.22 o -3 4 1 105.97 110.66 1.54 o -2 4 1 169.52 183.13 2.32 o -1 4 1 209.75 214.43 2.68 o 0 4 1 466.89 507.08 6.08 o 1 4 1 139.85 173.96 2.71 o 2 4 1 18.40 15.25 0.68 o 3 4 1 8.05 6.55 0.46 o 4 4 1 42.72 43.70 1.81 o 5 4 1 128.03 129.87 2.45 o 6 4 1 4.35 4.59 0.59 o -10 5 1 0.00 0.18 0.50 o -9 5 1 9.53 5.53 0.59 o -8 5 1 6.80 7.56 0.59 o -7 5 1 31.66 28.42 1.00 o -6 5 1 474.61 501.41 6.12 o -5 5 1 209.64 214.14 2.82 o -4 5 1 677.82 734.75 8.77 o -3 5 1 6.69 9.41 0.29 o -2 5 1 37.91 43.32 0.74 o -1 5 1 340.48 331.76 4.10 o 0 5 1 15.39 20.79 0.55 o 1 5 1 16.79 14.07 0.51 o 2 5 1 4.06 6.83 0.41 o 3 5 1 211.08 205.84 3.32 o 4 5 1 26.45 20.20 0.85 o 5 5 1 0.58 1.24 0.50 o 6 5 1 8.41 13.68 3.53 o -10 6 1 0.19 -0.47 0.32 o -9 6 1 1.76 2.12 0.50 o -8 6 1 7.80 8.49 0.75 o -7 6 1 430.17 442.13 9.53 o -6 6 1 34.15 35.10 0.87 o -5 6 1 3.74 2.36 0.20 o -4 6 1 0.01 0.82 0.20 o -3 6 1 44.93 44.34 0.73 o -2 6 1 160.75 174.03 2.32 o -1 6 1 4.50 4.38 0.22 o 0 6 1 405.02 395.53 9.94 o 1 6 1 9.36 6.01 0.41 o 2 6 1 97.33 92.36 1.83 o 3 6 1 16.92 16.67 0.66 o 4 6 1 62.51 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