#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204380.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_2204380_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' _publ_section_title ; 2-Amino-5-chloro-1,3-benzoxazole ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1715 _journal_page_last o1716 _journal_volume 60 _journal_year 2004 _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 101.674 _cell_angle_gamma 90.000 _cell_length_a 9.4403 _cell_length_b 3.7390 _cell_length_c 19.7369 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file rz6001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 2-Amino-5-chloro-1,3-benzoxazole _shelx_refln_list_code 4 _shelx_f_calc_maximum 81.05 _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 1751.61 1688.63 64.01 o 4 0 0 18.73 6.84 0.60 o 6 0 0 1863.47 2013.83 55.76 o 8 0 0 1.38 0.31 0.79 o 10 0 0 69.38 82.54 7.60 o 12 0 0 22.38 24.42 3.74 o 1 1 0 2158.21 2148.28 41.59 o 2 1 0 133.12 121.71 2.55 o 3 1 0 518.73 558.45 10.41 o 4 1 0 110.97 102.65 2.13 o 5 1 0 0.39 1.45 0.46 o 6 1 0 0.94 0.55 0.51 o 7 1 0 35.25 28.40 1.45 o 8 1 0 273.04 269.37 8.19 o 9 1 0 0.01 -0.39 0.82 o 10 1 0 89.08 105.88 7.03 o 11 1 0 35.89 38.09 3.77 o 0 2 0 1469.05 1316.43 28.00 o 1 2 0 8.48 8.52 0.80 o 2 2 0 1420.26 1396.90 35.24 o 3 2 0 3.73 8.53 1.53 o 4 2 0 95.93 95.24 2.21 o 5 2 0 0.05 0.20 0.76 o 6 2 0 197.27 193.56 4.69 o 7 2 0 108.73 108.18 2.99 o 8 2 0 583.20 615.94 20.20 o 9 2 0 6.22 5.97 2.18 o 10 2 0 17.19 17.12 3.68 o 1 3 0 423.21 429.30 12.92 o 2 3 0 337.82 349.21 12.79 o 3 3 0 193.25 195.36 4.63 o 4 3 0 6.62 4.66 0.98 o 5 3 0 14.71 14.75 1.78 o 6 3 0 159.95 161.97 5.68 o 7 3 0 78.90 79.17 8.29 o 8 3 0 231.83 241.40 23.01 o 9 3 0 73.24 63.16 7.42 o 0 4 0 154.52 150.17 9.93 o 1 4 0 103.74 103.80 3.99 o 2 4 0 49.81 45.53 3.19 o 3 4 0 98.63 94.60 7.10 o 4 4 0 69.02 69.67 5.00 o 5 4 0 12.11 9.95 2.66 o 6 4 0 237.80 249.16 22.32 o -11 0 1 77.14 69.02 7.78 o -9 0 1 2.30 4.91 1.74 o -7 0 1 48.97 49.36 2.17 o -5 0 1 19.73 26.98 1.26 o -3 0 1 1109.41 1112.46 33.03 o 3 0 1 1838.09 1791.84 63.30 o 5 0 1 2333.55 2458.92 67.18 o 7 0 1 108.36 112.42 3.86 o 9 0 1 760.31 776.67 32.60 o 11 0 1 94.95 79.65 8.12 o -11 1 1 66.57 67.04 5.44 o -10 1 1 2.44 4.91 1.86 o -9 1 1 124.58 124.15 4.51 o -8 1 1 249.40 254.41 6.54 o -7 1 1 1425.42 1461.02 33.44 o -6 1 1 10.98 16.67 0.74 o 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21.26 1.85 o 9 2 1 838.20 851.68 55.89 o 10 2 1 38.20 27.71 3.34 o -9 3 1 63.36 64.40 4.69 o -8 3 1 53.21 48.31 5.37 o -7 3 1 18.23 19.49 2.17 o -6 3 1 2.16 2.32 1.28 o -5 3 1 365.03 365.67 9.73 o -4 3 1 0.81 0.70 0.65 o -3 3 1 174.71 163.53 4.52 o -2 3 1 0.04 -0.12 0.67 o -1 3 1 49.48 45.78 1.69 o 0 3 1 32.57 39.83 2.94 o 1 3 1 524.90 510.67 13.64 o 2 3 1 38.68 39.39 1.56 o 3 3 1 399.00 397.62 8.84 o 4 3 1 197.89 211.37 5.89 o 5 3 1 77.08 73.11 3.78 o 6 3 1 581.37 610.08 24.72 o 7 3 1 5.73 4.95 1.82 o 8 3 1 8.56 8.54 2.46 o 9 3 1 105.21 102.84 7.82 o -6 4 1 44.58 45.17 3.79 o -5 4 1 71.59 65.11 5.88 o -4 4 1 8.29 7.96 1.70 o -3 4 1 0.19 2.12 1.36 o -2 4 1 74.28 83.02 5.66 o -1 4 1 16.30 17.12 2.04 o 0 4 1 50.90 53.57 3.82 o 1 4 1 35.26 30.32 1.89 o 2 4 1 21.41 23.27 1.81 o 3 4 1 208.61 213.90 9.81 o 4 4 1 19.37 18.84 2.97 o 5 4 1 2.82 1.97 3.08 o 6 4 1 0.03 0.43 2.41 o -12 0 2 458.95 513.52 67.90 o -10 0 2 492.58 500.83 36.14 o -8 0 2 353.84 376.95 12.73 o -6 0 2 160.16 130.97 4.03 o 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1351.56 23.66 o -3 2 2 318.25 333.21 6.83 o -2 2 2 836.03 721.08 15.19 o -1 2 2 2298.76 2323.31 40.89 o 0 2 2 7.92 5.29 1.01 o 1 2 2 6.00 7.18 0.65 o 2 2 2 12.87 9.51 0.87 o 3 2 2 16.92 16.52 0.70 o 4 2 2 755.96 723.11 13.98 o 5 2 2 58.51 61.49 2.16 o 6 2 2 386.39 391.17 9.04 o 7 2 2 5.77 5.21 1.17 o 8 2 2 25.85 26.57 2.94 o 9 2 2 81.65 85.55 5.79 o 10 2 2 33.10 25.71 6.46 o -9 3 2 101.79 100.88 8.04 o -8 3 2 17.93 17.34 3.25 o -7 3 2 0.04 -0.73 1.26 o -6 3 2 35.75 32.87 1.78 o -5 3 2 226.69 238.78 9.06 o -4 3 2 7.03 7.87 0.93 o -3 3 2 96.54 102.13 2.84 o -2 3 2 25.54 20.38 1.15 o -1 3 2 5.93 7.60 0.97 o 0 3 2 282.31 280.10 8.75 o 1 3 2 249.86 261.00 7.18 o 2 3 2 299.56 282.26 7.21 o 3 3 2 0.04 0.34 0.78 o 4 3 2 900.56 969.02 25.40 o 5 3 2 78.09 81.46 3.12 o 6 3 2 831.92 853.44 77.64 o 7 3 2 88.88 96.09 10.29 o 8 3 2 121.83 119.71 7.10 o 9 3 2 21.02 24.21 4.75 o -6 4 2 6.30 6.14 3.24 o -5 4 2 22.10 22.75 2.74 o -4 4 2 250.84 251.29 17.74 o -3 4 2 11.67 10.77 1.64 o -2 4 2 64.06 64.30 4.54 o -1 4 2 233.54 236.30 18.76 o 0 4 2 4.00 3.30 1.48 o 1 4 2 140.46 140.37 5.22 o 2 4 2 181.91 179.49 7.48 o 3 4 2 221.55 211.22 16.33 o 4 4 2 185.59 174.43 13.03 o 5 4 2 250.08 260.84 17.45 o 6 4 2 74.73 76.23 6.54 o -11 0 3 22.34 31.07 4.21 o -9 0 3 507.66 555.88 20.72 o -7 0 3 590.90 607.91 17.51 o -5 0 3 107.31 90.02 2.17 o -3 0 3 3880.37 3660.67 79.20 o -1 0 3 1639.15 1602.71 87.98 o 1 0 3 529.54 532.22 19.67 o 3 0 3 1587.95 1619.12 78.24 o 5 0 3 73.79 47.40 2.38 o 7 0 3 2068.05 2250.98 69.68 o 9 0 3 0.58 0.18 1.81 o 11 0 3 15.73 12.78 2.99 o -11 1 3 60.00 63.26 5.13 o -10 1 3 0.03 0.55 1.26 o -9 1 3 482.45 488.61 14.47 o -8 1 3 443.16 464.90 10.17 o -7 1 3 1268.92 1348.19 28.94 o -6 1 3 99.99 103.66 2.30 o -5 1 3 76.74 67.99 1.58 o -4 1 3 1.09 0.32 0.27 o -3 1 3 1720.33 1717.23 28.10 o -2 1 3 260.89 235.25 4.06 o 0 1 3 221.97 231.93 4.24 o 1 1 3 205.10 193.26 4.18 o 2 1 3 7.52 12.81 0.70 o 3 1 3 139.65 147.40 3.86 o 4 1 3 135.23 128.39 3.29 o 5 1 3 15.78 14.31 0.99 o 6 1 3 0.66 0.70 1.07 o 7 1 3 41.50 38.40 1.88 o 8 1 3 22.68 21.21 1.35 o 9 1 3 149.37 135.72 6.63 o 10 1 3 10.55 9.09 2.25 o 11 1 3 64.64 55.85 5.28 o -11 2 3 3.70 3.59 2.02 o -10 2 3 7.84 7.62 1.90 o -9 2 3 96.92 82.45 4.03 o -8 2 3 112.05 114.10 6.33 o -7 2 3 241.35 245.08 5.58 o -6 2 3 35.54 39.72 1.29 o -5 2 3 102.78 111.70 3.10 o -4 2 3 577.07 608.82 12.13 o -3 2 3 1.40 0.54 0.34 o -2 2 3 1018.29 1048.76 24.21 o -1 2 3 3690.20 3594.38 64.25 o 0 2 3 343.55 367.10 8.01 o 1 2 3 391.72 365.19 8.37 o 2 2 3 12.57 11.95 0.56 o 3 2 3 179.33 164.12 5.20 o 4 2 3 0.16 0.79 0.45 o 5 2 3 1105.89 1113.15 36.88 o 6 2 3 23.82 20.88 1.19 o 7 2 3 310.64 301.45 9.26 o 8 2 3 201.53 188.92 8.17 o 9 2 3 277.25 295.01 18.46 o 10 2 3 28.15 31.87 3.98 o -9 3 3 325.61 373.65 34.12 o -8 3 3 17.73 19.63 1.98 o -7 3 3 109.54 106.90 5.46 o -6 3 3 103.27 104.70 3.47 o -5 3 3 9.68 9.56 0.93 o -4 3 3 43.01 39.66 1.57 o -3 3 3 100.57 97.79 3.02 o -2 3 3 10.27 12.03 1.50 o -1 3 3 128.24 118.21 3.25 o 0 3 3 204.83 217.47 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0.97 o 7 2 4 6.33 5.80 1.20 o 8 2 4 1.62 0.91 0.94 o 9 2 4 30.05 25.98 2.98 o 10 2 4 23.30 22.01 3.83 o -8 3 4 7.64 6.80 2.01 o -7 3 4 409.58 425.34 17.72 o -6 3 4 149.75 160.98 6.06 o -5 3 4 0.12 0.58 0.88 o -4 3 4 284.15 290.58 7.45 o -3 3 4 0.85 0.84 0.74 o -2 3 4 68.51 71.74 3.01 o -1 3 4 104.67 98.36 3.43 o 0 3 4 469.99 472.64 15.19 o 1 3 4 298.78 300.99 8.37 o 2 3 4 1013.27 1014.07 36.63 o 3 3 4 6.06 4.31 0.83 o 4 3 4 457.50 465.19 13.42 o 5 3 4 96.42 93.18 5.55 o 6 3 4 544.37 616.20 34.25 o 7 3 4 64.84 64.62 4.29 o 8 3 4 326.05 338.28 19.72 o -5 4 4 153.24 189.56 15.56 o -4 4 4 14.54 10.37 1.95 o -3 4 4 86.69 92.60 6.09 o -2 4 4 118.77 116.23 9.40 o -1 4 4 14.75 15.91 1.98 o 0 4 4 3.86 5.65 1.39 o 1 4 4 102.95 98.87 4.35 o 2 4 4 28.31 22.86 1.93 o 3 4 4 327.54 320.67 16.62 o 4 4 4 228.39 264.43 16.55 o 5 4 4 537.67 539.69 39.06 o 6 4 4 2.06 5.52 4.98 o -11 0 5 0.02 0.27 1.82 o -9 0 5 335.65 331.03 25.20 o -7 0 5 0.43 -0.43 1.05 o -5 0 5 2194.16 2358.07 47.75 o -3 0 5 4992.04 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