#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:06:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/40/2204092.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_2204092_Fobs loop_ _publ_author_name 'Zeng, Xiang Chao' 'Xu, Shi Hai' 'Deng, Qin Ying' 'Cai, Ji Wen' 'Guo, Shu Hao' 'Gu, Jian' 'He, Dong Hong' _publ_section_title ; Methyl (4,5-dibromo-1-methyl-1H-pyrrole-2-carbonylamino)acetate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1283 _journal_page_last o1284 _journal_volume 60 _journal_year 2004 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.4237 _cell_length_b 13.4451 _cell_length_c 14.0537 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7817 _cod_data_source_file wk6020Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 02261M in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.95 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 29189.71 21574.89 594.95 o 4 0 0 2558.31 2719.80 76.28 o 6 0 0 348.11 393.45 19.61 o 8 0 0 280.39 305.34 31.11 o 1 1 0 115.16 123.92 4.23 o 2 1 0 16906.11 14963.42 322.99 o 3 1 0 3628.14 3915.02 76.96 o 4 1 0 3716.13 3577.56 70.65 o 5 1 0 367.30 413.08 13.07 o 6 1 0 1.61 7.03 6.70 o 7 1 0 115.82 128.37 14.03 o 8 1 0 7.71 2.22 13.07 o 0 2 0 323.57 342.91 17.86 o 1 2 0 3151.57 3575.57 102.07 o 2 2 0 97.93 139.94 5.83 o 3 2 0 369.93 378.05 12.68 o 4 2 0 2478.32 2546.26 62.73 o 5 2 0 2451.24 2368.62 69.62 o 6 2 0 228.91 243.80 12.90 o 7 2 0 150.14 146.40 14.61 o 8 2 0 114.88 122.24 16.12 o 1 3 0 49707.13 37057.93 1052.82 o 2 3 0 1098.71 1200.04 35.16 o 3 3 0 328.48 328.93 11.65 o 4 3 0 1296.94 1331.94 39.90 o 5 3 0 574.65 618.58 20.94 o 6 3 0 1210.26 1203.83 37.92 o 7 3 0 55.97 57.16 11.87 o 8 3 0 112.48 111.44 15.08 o 0 4 0 1964.74 2167.68 79.71 o 1 4 0 2045.61 2162.13 53.80 o 2 4 0 7.77 18.18 7.72 o 3 4 0 11573.80 11004.59 313.37 o 4 4 0 139.99 127.14 7.31 o 5 4 0 2504.55 2384.11 70.29 o 6 4 0 206.52 214.82 12.11 o 7 4 0 28.31 20.80 12.15 o 1 5 0 8858.55 8861.21 217.59 o 2 5 0 7401.24 7416.40 211.67 o 3 5 0 174.76 200.05 9.03 o 4 5 0 4067.65 3959.39 114.43 o 5 5 0 278.04 263.21 12.65 o 6 5 0 334.60 325.85 15.49 o 7 5 0 27.10 28.38 12.27 o 0 6 0 2552.76 2554.28 119.57 o 1 6 0 1520.47 1619.81 40.93 o 2 6 0 361.76 350.66 12.27 o 3 6 0 442.45 477.70 16.34 o 4 6 0 14.61 4.90 5.61 o 5 6 0 426.78 441.52 22.79 o 6 6 0 68.51 58.91 9.86 o 7 6 0 250.68 260.40 18.30 o 1 7 0 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12 0 27.98 19.95 11.34 o 3 12 0 266.05 225.03 17.16 o 4 12 0 197.70 173.36 15.78 o 5 12 0 92.25 120.05 15.27 o 1 13 0 47.41 38.83 11.85 o 2 13 0 234.56 256.15 17.74 o 3 13 0 1.61 1.85 12.64 o 4 13 0 152.76 198.46 18.32 o 5 13 0 2.08 -10.27 13.91 o 0 14 0 340.99 362.81 32.97 o 1 14 0 55.22 47.37 13.58 o 2 14 0 88.99 130.72 16.02 o 3 14 0 105.53 108.98 14.66 o 4 14 0 0.10 -0.09 14.89 o 1 15 0 218.41 240.09 19.49 o 2 15 0 1.25 14.00 14.16 o 3 15 0 65.11 41.70 18.30 o 4 15 0 3.32 18.23 19.27 o 0 16 0 1.41 8.28 20.31 o 1 16 0 3.10 -13.26 13.26 o 2 16 0 5.78 14.09 14.42 o 1 17 0 25.47 45.37 22.80 o 1 0 1 5729.27 5521.23 119.36 o 2 0 1 15036.04 13185.34 284.10 o 3 0 1 47.23 45.96 2.11 o 4 0 1 6839.66 6690.75 131.34 o 5 0 1 1654.88 1594.18 41.07 o 6 0 1 420.61 416.28 16.94 o 7 0 1 31.16 24.12 12.92 o 8 0 1 3.20 -13.11 13.11 o -8 1 1 20.70 26.50 12.95 o -7 1 1 212.43 234.81 16.44 o -6 1 1 717.33 711.75 30.87 o -5 1 1 879.46 897.90 24.94 o -4 1 1 4032.30 4019.30 83.13 o -3 1 1 1230.52 1255.16 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4378.39 127.69 o 2 5 1 3230.00 3280.30 83.65 o 3 5 1 3995.72 3866.45 106.09 o 4 5 1 304.89 305.45 12.52 o 5 5 1 347.31 360.26 14.88 o 6 5 1 235.69 232.23 13.16 o 7 5 1 41.62 31.03 12.23 o -7 6 1 79.83 99.41 15.02 o -6 6 1 319.53 328.80 32.77 o -5 6 1 1054.56 1052.78 32.89 o -4 6 1 294.60 275.56 14.12 o -3 6 1 1088.30 1166.64 41.11 o -2 6 1 2967.31 2954.82 69.16 o -1 6 1 698.35 778.29 19.30 o 0 6 1 5895.99 5654.52 139.30 o 1 6 1 619.10 673.67 19.14 o 2 6 1 2493.33 2517.39 79.91 o 3 6 1 993.57 1068.06 28.87 o 4 6 1 197.92 192.63 9.15 o 5 6 1 998.97 1012.45 32.79 o 6 6 1 352.09 365.65 17.56 o 7 6 1 81.49 85.79 13.31 o -7 7 1 244.98 250.39 25.95 o -6 7 1 286.26 316.99 27.25 o -5 7 1 259.67 241.98 15.97 o -4 7 1 2075.16 2050.97 73.53 o -3 7 1 195.40 191.27 10.50 o -2 7 1 298.19 284.25 10.34 o -1 7 1 26.34 34.02 4.67 o 0 7 1 94.57 91.38 5.76 o 1 7 1 58.84 65.18 3.98 o 2 7 1 372.56 360.93 12.12 o 3 7 1 249.48 253.59 9.01 o 4 7 1 1961.13 2005.51 52.00 o 5 7 1 246.72 232.15 10.69 o 6 7 1 262.31 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