#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230558.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_2230558_Fobs loop_ _publ_author_name 'Guo, Wei' 'Liao, Xiao-Jian' 'Li, Guo-Qiang' 'Xu, Shi-Hai' _publ_section_title ; Methyl 2-amino-3,4,5,6-tetrafluorobenzoate ; _journal_coeditor_code ZS2108 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1511 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.324 _cell_angle_gamma 90.000 _cell_length_a 4.5246 _cell_length_b 9.6484 _cell_length_c 19.3133 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8624 _[local]_cod_data_source_file zs2108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I ZS2108gs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1847.45 1888.49 40.61 o 4 0 0 0.00 -0.06 0.28 o 2 1 0 195.95 192.30 3.14 o 3 1 0 75.56 75.48 5.77 o 4 1 0 8.92 9.06 1.46 o 5 1 0 0.57 0.50 0.32 o 1 2 0 695.19 624.54 16.52 o 2 2 0 162.67 170.97 4.37 o 3 2 0 119.84 117.53 4.68 o 4 2 0 2.93 3.10 0.51 o 5 2 0 4.91 5.40 0.92 o 1 3 0 1234.07 1195.38 31.22 o 2 3 0 230.83 218.39 5.49 o 3 3 0 49.41 42.76 1.64 o 4 3 0 52.23 61.33 2.82 o 5 3 0 54.39 53.82 2.71 o 0 4 0 1023.22 959.99 9.54 o 1 4 0 8.65 6.66 0.72 o 2 4 0 791.48 727.32 7.69 o 3 4 0 22.38 24.31 1.25 o 4 4 0 102.49 107.14 3.54 o 1 5 0 311.83 301.24 10.01 o 2 5 0 535.54 422.95 5.30 o 3 5 0 192.95 193.22 4.21 o 4 5 0 101.32 104.56 4.43 o 0 6 0 21.23 14.13 1.52 o 1 6 0 21.15 27.19 1.62 o 2 6 0 184.23 199.92 5.11 o 3 6 0 14.26 15.32 1.36 o 4 6 0 4.07 4.25 0.63 o 1 7 0 64.55 65.00 3.00 o 2 7 0 0.00 0.78 0.39 o 3 7 0 0.99 0.83 0.58 o 4 7 0 0.28 0.55 0.36 o 0 8 0 37.74 35.47 2.03 o 1 8 0 441.00 494.29 12.71 o 2 8 0 84.71 75.66 3.47 o 3 8 0 0.04 0.55 0.53 o 1 9 0 580.91 629.45 9.93 o 2 9 0 4.55 4.84 0.69 o 3 9 0 0.04 0.06 0.27 o 0 10 0 0.08 -0.12 0.99 o 1 10 0 18.59 17.04 1.19 o 2 10 0 5.25 6.67 0.62 o -3 0 1 963.95 898.64 12.76 o 1 0 1 161.26 181.76 1.68 o 3 0 1 845.08 779.99 11.62 o 5 0 1 0.01 0.04 0.19 o -5 1 1 3.46 2.17 0.59 o -4 1 1 74.89 86.85 4.38 o -3 1 1 7.52 8.60 0.95 o -2 1 1 1127.00 1074.15 6.71 o -1 1 1 499.82 541.96 3.76 o 0 1 1 305.55 325.84 2.21 o 1 1 1 291.66 292.80 2.29 o 2 1 1 3.19 3.73 0.34 o 3 1 1 294.96 274.84 5.13 o 4 1 1 33.43 34.98 2.94 o 5 1 1 0.03 -0.12 0.22 o -5 2 1 8.71 8.65 1.15 o -4 2 1 8.96 9.45 1.05 o -3 2 1 53.91 51.75 3.08 o -2 2 1 562.49 530.78 7.59 o -1 2 1 42.20 51.67 0.91 o 0 2 1 166.22 153.87 1.59 o 1 2 1 1540.77 1413.26 16.51 o 2 2 1 5.73 7.24 0.98 o 3 2 1 5.37 6.13 0.77 o 4 2 1 54.31 61.01 2.13 o 5 2 1 1.97 1.17 0.42 o -5 3 1 10.88 12.23 1.31 o -4 3 1 111.65 137.08 8.76 o -3 3 1 145.57 135.98 3.71 o -2 3 1 37.30 38.99 2.26 o -1 3 1 689.59 674.17 5.44 o 0 3 1 45.46 41.97 0.88 o 1 3 1 1402.85 1341.25 19.62 o 2 3 1 184.82 169.22 4.94 o 3 3 1 6.46 6.58 0.63 o 4 3 1 4.75 5.60 0.64 o 5 3 1 0.13 0.01 0.21 o -4 4 1 74.69 87.90 3.36 o -3 4 1 1.04 1.53 0.40 o -2 4 1 355.84 327.99 7.20 o -1 4 1 31.30 53.08 2.50 o 1 4 1 1881.25 1886.35 9.93 o 2 4 1 359.88 326.45 7.28 o 3 4 1 21.34 20.10 1.13 o 4 4 1 307.30 341.22 4.84 o -4 5 1 4.75 4.10 0.90 o -3 5 1 25.47 25.60 1.45 o -2 5 1 893.86 667.62 8.18 o -1 5 1 4.19 1.72 0.55 o 0 5 1 1230.09 1210.21 8.86 o 1 5 1 73.30 75.16 1.88 o 2 5 1 207.84 154.14 5.34 o 3 5 1 14.76 15.57 1.03 o 4 5 1 26.44 27.72 1.72 o -4 6 1 6.50 6.77 0.80 o -3 6 1 7.36 8.37 1.00 o -2 6 1 28.77 29.55 2.90 o -1 6 1 9.00 7.08 0.84 o 0 6 1 8.49 7.27 1.10 o 1 6 1 1.29 0.49 0.34 o 2 6 1 5.37 3.52 0.68 o 3 6 1 62.72 69.80 4.74 o 4 6 1 4.66 3.87 0.61 o -4 7 1 0.17 0.23 0.27 o -3 7 1 170.70 159.30 7.24 o -2 7 1 100.29 117.06 4.25 o -1 7 1 46.45 37.95 3.01 o 0 7 1 91.25 84.26 2.66 o 1 7 1 29.77 28.12 1.99 o 2 7 1 71.31 80.50 3.49 o 3 7 1 28.48 26.64 2.88 o 4 7 1 0.94 0.91 0.45 o -3 8 1 26.29 23.21 2.52 o -2 8 1 13.78 11.62 1.36 o -1 8 1 214.63 225.03 13.39 o 0 8 1 305.83 326.73 5.33 o 1 8 1 87.01 106.24 5.94 o 2 8 1 65.90 54.99 2.96 o 3 8 1 12.67 18.11 2.17 o -3 9 1 19.22 18.06 1.88 o -2 9 1 337.99 360.99 7.24 o -1 9 1 0.35 0.84 0.68 o 0 9 1 32.52 38.96 1.63 o 1 9 1 129.84 154.66 7.14 o 2 9 1 1.36 0.97 0.32 o 3 9 1 0.30 0.66 0.39 o -2 10 1 0.96 0.85 0.22 o -1 10 1 8.26 6.48 0.93 o 0 10 1 12.22 12.27 0.90 o 1 10 1 0.27 0.37 0.26 o 2 10 1 3.89 2.36 0.43 o -4 0 2 317.87 332.02 8.22 o -2 0 2 772.60 841.93 9.70 o 0 0 2 13.62 13.96 0.39 o 2 0 2 1997.32 2118.27 46.68 o 4 0 2 352.82 408.75 10.09 o -5 1 2 6.09 5.71 0.91 o -4 1 2 2.80 3.19 0.83 o -3 1 2 62.16 61.00 2.55 o -2 1 2 95.13 88.53 2.01 o -1 1 2 838.38 839.04 3.81 o 1 1 2 394.85 394.97 4.78 o 2 1 2 531.95 522.90 7.70 o 3 1 2 84.60 67.91 2.66 o 4 1 2 17.09 19.61 2.24 o 5 1 2 0.04 -0.20 0.20 o -5 2 2 2.11 1.91 0.38 o -4 2 2 0.22 0.36 0.29 o -3 2 2 656.62 603.50 7.75 o -2 2 2 425.87 371.53 6.30 o -1 2 2 94.63 83.21 1.15 o 0 2 2 161.19 173.09 2.28 o 1 2 2 1194.23 1183.32 33.30 o 2 2 2 6.06 7.89 0.69 o 3 2 2 68.22 63.85 2.54 o 4 2 2 2.46 1.99 0.36 o 5 2 2 5.70 4.94 0.89 o -4 3 2 53.02 54.57 5.75 o -3 3 2 0.52 0.46 0.22 o -2 3 2 231.21 221.73 5.37 o -1 3 2 28.03 24.75 0.74 o 0 3 2 92.32 100.79 2.03 o 1 3 2 212.50 254.76 4.15 o 2 3 2 703.46 622.03 9.47 o 3 3 2 10.95 9.01 0.89 o 4 3 2 1.32 0.36 0.28 o 5 3 2 0.16 -0.05 0.26 o -4 4 2 60.24 63.06 3.06 o -3 4 2 0.03 -0.03 0.20 o -2 4 2 173.69 138.19 4.69 o -1 4 2 3058.78 3042.29 19.70 o 0 4 2 619.90 669.11 8.50 o 1 4 2 385.63 422.32 4.67 o 2 4 2 217.40 204.12 5.76 o 3 4 2 99.16 103.04 2.59 o 4 4 2 783.32 867.47 7.75 o -4 5 2 3.16 3.20 0.57 o -3 5 2 17.39 17.56 1.22 o -2 5 2 32.99 30.11 2.51 o -1 5 2 0.19 0.07 0.25 o 0 5 2 887.04 926.02 11.11 o 1 5 2 1.49 2.42 0.40 o 2 5 2 42.82 32.72 2.45 o 3 5 2 176.38 187.70 3.83 o 4 5 2 44.40 48.08 2.26 o -4 6 2 0.40 0.27 0.32 o -3 6 2 1.47 1.79 0.42 o -2 6 2 56.93 54.59 2.72 o -1 6 2 408.14 339.51 5.89 o 0 6 2 33.39 28.55 1.54 o 1 6 2 678.49 517.55 9.43 o 2 6 2 144.01 139.37 4.70 o 3 6 2 15.94 18.51 2.39 o 4 6 2 10.49 11.43 1.02 o -3 7 2 3.85 3.17 1.04 o -2 7 2 111.09 121.98 4.34 o -1 7 2 8.66 8.28 1.00 o 0 7 2 172.14 157.18 3.66 o 1 7 2 13.21 14.90 1.72 o 2 7 2 8.66 16.61 1.57 o 3 7 2 0.72 1.46 0.78 o 4 7 2 11.33 7.19 1.15 o -3 8 2 19.44 18.05 2.22 o -2 8 2 40.16 48.08 2.77 o -1 8 2 94.81 93.98 3.87 o 0 8 2 753.57 807.48 8.43 o 1 8 2 125.56 126.26 4.88 o 2 8 2 45.53 52.69 3.34 o 3 8 2 2.64 2.74 0.81 o -3 9 2 0.46 -0.19 0.35 o -2 9 2 58.07 65.55 3.07 o -1 9 2 115.70 129.30 6.32 o 0 9 2 1.94 3.21 0.45 o 1 9 2 269.65 309.22 10.05 o 2 9 2 6.15 5.10 0.68 o 3 9 2 52.26 41.55 2.74 o -2 10 2 79.02 85.30 3.12 o -1 10 2 0.08 0.16 0.23 o 0 10 2 13.01 15.36 0.96 o 1 10 2 29.03 31.78 1.52 o 2 10 2 0.09 0.04 0.14 o -3 0 3 39.24 38.88 2.74 o 3 0 3 506.59 470.65 8.86 o 5 0 3 19.41 17.40 1.49 o -5 1 3 2.31 1.76 0.55 o -4 1 3 2.66 3.18 0.59 o -3 1 3 42.38 39.77 3.01 o -2 1 3 150.67 153.54 5.14 o 0 1 3 193.24 193.66 2.27 o 1 1 3 377.87 397.32 2.60 o 2 1 3 2163.17 2222.98 46.55 o 3 1 3 106.00 109.43 3.32 o 4 1 3 4.76 5.00 1.17 o 5 1 3 67.28 57.76 1.99 o -5 2 3 0.77 0.42 0.32 o -4 2 3 19.02 20.36 2.08 o -3 2 3 10.84 8.79 0.95 o -2 2 3 207.92 187.21 4.57 o -1 2 3 99.41 107.77 1.31 o 0 2 3 4.92 6.90 0.63 o 1 2 3 179.32 183.33 2.59 o 2 2 3 380.40 358.57 4.71 o 3 2 3 80.77 84.59 2.96 o 4 2 3 0.01 0.02 0.31 o 5 2 3 0.58 0.54 0.25 o -4 3 3 0.02 0.24 0.27 o -3 3 3 20.42 16.00 1.08 o -2 3 3 2309.35 1954.90 16.02 o -1 3 3 157.12 159.01 1.99 o 0 3 3 359.62 376.37 5.40 o 1 3 3 536.24 479.92 8.74 o 2 3 3 20.22 20.45 1.22 o 3 3 3 110.92 110.11 2.60 o 4 3 3 87.22 96.20 2.67 o -4 4 3 41.19 48.07 4.12 o -3 4 3 95.17 91.92 2.71 o -2 4 3 39.49 36.23 2.42 o -1 4 3 819.66 856.35 21.00 o 1 4 3 2700.23 2779.88 17.17 o 2 4 3 40.50 39.79 2.15 o 3 4 3 620.92 596.08 6.48 o 4 4 3 115.59 125.82 2.98 o -4 5 3 0.45 0.67 0.25 o -3 5 3 276.42 281.36 6.53 o -2 5 3 171.64 156.48 5.81 o -1 5 3 352.60 327.80 7.64 o 0 5 3 345.01 337.03 4.83 o 1 5 3 150.42 154.73 3.72 o 2 5 3 78.13 101.21 3.75 o 3 5 3 150.54 154.52 3.25 o 4 5 3 35.40 32.31 1.84 o -4 6 3 9.61 7.51 1.29 o -3 6 3 26.53 28.49 1.74 o -2 6 3 10.91 11.41 1.26 o -1 6 3 195.37 174.84 4.30 o 0 6 3 42.97 36.56 1.78 o 1 6 3 270.17 200.52 14.23 o 2 6 3 52.81 51.98 2.66 o 3 6 3 2.35 3.55 1.01 o 4 6 3 0.03 0.44 0.23 o -3 7 3 9.94 7.03 1.04 o -2 7 3 6.12 5.85 0.96 o -1 7 3 25.92 26.39 1.48 o 0 7 3 413.79 369.74 5.68 o 1 7 3 221.39 271.01 6.25 o 2 7 3 9.09 9.30 1.19 o 3 7 3 0.14 0.40 0.35 o 4 7 3 8.70 7.41 1.13 o -3 8 3 4.10 2.17 0.81 o -2 8 3 162.83 170.43 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3 4 1.41 2.06 0.62 o -3 3 4 30.02 33.22 2.10 o -2 3 4 141.26 119.07 4.12 o -1 3 4 0.97 1.44 0.26 o 0 3 4 8.82 9.98 1.63 o 1 3 4 2287.19 2320.70 23.53 o 2 3 4 42.29 42.55 1.79 o 3 3 4 146.62 140.35 2.98 o 4 3 4 88.44 104.85 2.78 o -4 4 4 30.51 33.36 1.99 o -3 4 4 0.64 0.86 0.32 o -2 4 4 359.83 273.26 7.80 o -1 4 4 7.40 7.76 1.00 o 0 4 4 442.59 536.69 7.69 o 1 4 4 1541.40 1533.09 7.53 o 2 4 4 515.63 468.76 13.46 o 3 4 4 414.29 430.95 5.34 o 4 4 4 9.13 10.86 0.90 o -4 5 4 13.99 11.96 1.79 o -3 5 4 53.37 59.58 2.29 o -2 5 4 2.16 0.98 0.29 o -1 5 4 147.65 130.49 3.43 o 0 5 4 6.02 5.04 0.61 o 1 5 4 28.51 29.48 1.46 o 2 5 4 10.75 9.41 0.69 o 3 5 4 99.09 98.68 3.24 o 4 5 4 50.87 45.13 2.15 o -4 6 4 4.70 4.38 0.98 o -3 6 4 50.05 52.37 2.96 o -2 6 4 0.65 0.23 0.27 o -1 6 4 0.48 0.80 0.27 o 0 6 4 4.95 3.99 0.51 o 1 6 4 0.57 0.69 0.77 o 2 6 4 493.44 518.92 6.88 o 3 6 4 1.95 1.35 0.72 o 4 6 4 8.52 8.44 0.85 o -3 7 4 29.57 23.94 2.27 o -2 7 4 0.02 0.16 0.25 o -1 7 4 3.53 3.37 0.72 o 0 7 4 327.47 309.98 4.48 o 1 7 4 198.30 228.42 5.79 o 2 7 4 105.17 108.30 3.30 o 3 7 4 38.42 38.82 3.21 o -3 8 4 29.21 24.14 1.69 o -2 8 4 121.63 119.98 4.34 o -1 8 4 7.68 7.50 0.84 o 0 8 4 708.22 755.81 6.43 o 1 8 4 14.24 16.32 1.63 o 2 8 4 38.57 35.26 2.90 o 3 8 4 54.24 47.88 3.25 o -2 9 4 185.83 204.20 5.30 o -1 9 4 9.36 9.41 0.95 o 0 9 4 4.09 4.20 0.61 o 1 9 4 140.03 149.01 4.31 o 2 9 4 0.06 0.20 0.33 o -2 10 4 43.63 40.58 2.07 o -1 10 4 0.65 1.04 0.37 o 0 10 4 22.72 20.76 1.25 o 1 10 4 22.24 20.24 1.40 o 2 10 4 0.88 1.25 0.44 o -5 0 5 1.75 1.22 0.42 o -3 0 5 1.43 1.67 0.59 o 1 0 5 51.90 54.80 1.34 o 3 0 5 0.24 -0.11 0.33 o 5 0 5 279.36 249.66 5.38 o -5 1 5 13.48 10.36 1.24 o -4 1 5 46.08 50.07 2.33 o -3 1 5 168.65 159.50 5.26 o -2 1 5 522.11 528.04 4.78 o 0 1 5 1013.37 1058.88 5.80 o 1 1 5 131.57 137.65 2.33 o 2 1 5 1280.02 1317.32 8.36 o 3 1 5 0.07 0.24 0.19 o 4 1 5 0.19 0.63 0.42 o 5 1 5 0.85 0.20 0.25 o -5 2 5 44.21 38.71 2.40 o -4 2 5 18.15 22.44 1.55 o -3 2 5 23.00 24.32 1.27 o -2 2 5 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