#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219527.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_2219527_Fobs loop_ _publ_author_name 'Tang, Gui Hong' 'Li, Dong Dong' 'Zeng, Xiang Chao' 'Dong, Shi Song' 'Wang, Yan Shuang' _publ_section_title ; Methyl (1H-pyrrol-2-ylcarbonylamino)acetate ; _journal_coeditor_code CF2214 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1867 _journal_volume 64 _journal_year 2008 _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 108.060 _cell_angle_gamma 90.000 _cell_length_a 11.3398 _cell_length_b 5.0732 _cell_length_c 16.4998 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf2214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07085m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 125.87 _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 1355.66 1195.72 81.36 o 4 0 0 3889.39 3759.62 386.53 o 6 0 0 228.31 190.30 13.51 o 8 0 0 29.45 28.11 1.11 o 10 0 0 5.29 4.95 1.78 o 1 1 0 1663.94 1555.33 83.00 o 2 1 0 1195.01 1175.28 24.92 o 3 1 0 806.43 837.97 16.06 o 4 1 0 471.09 503.44 11.63 o 5 1 0 31.05 34.25 0.81 o 6 1 0 12.08 13.21 0.85 o 7 1 0 8.57 8.35 0.67 o 8 1 0 289.29 299.01 41.09 o 9 1 0 12.50 12.87 1.23 o 10 1 0 20.27 23.81 0.98 o 11 1 0 87.67 48.10 4.34 o 12 1 0 24.83 14.72 2.52 o 0 2 0 224.72 238.56 8.98 o 1 2 0 6.18 6.36 0.29 o 2 2 0 157.34 169.79 4.07 o 3 2 0 224.00 209.82 5.80 o 4 2 0 368.07 457.41 8.79 o 5 2 0 266.76 309.45 6.00 o 6 2 0 0.12 0.05 0.16 o 7 2 0 4.14 3.54 0.30 o 8 2 0 227.17 255.70 6.79 o 9 2 0 89.40 95.65 3.66 o 10 2 0 1.08 0.44 0.56 o 11 2 0 0.27 0.16 0.48 o 12 2 0 24.97 15.63 2.58 o 1 3 0 485.45 528.19 13.95 o 2 3 0 316.41 338.67 8.06 o 3 3 0 0.00 0.22 0.19 o 4 3 0 0.00 0.30 0.21 o 5 3 0 196.02 204.80 4.31 o 6 3 0 184.48 196.65 4.49 o 7 3 0 386.61 419.52 9.29 o 8 3 0 36.50 35.94 2.01 o 9 3 0 8.85 7.79 0.60 o 10 3 0 5.05 5.48 0.98 o 11 3 0 57.99 58.58 3.14 o 0 4 0 313.60 306.45 11.68 o 1 4 0 3.98 3.69 0.60 o 2 4 0 47.59 48.38 1.41 o 3 4 0 1.03 0.35 0.40 o 4 4 0 84.13 84.86 2.30 o 5 4 0 243.93 250.78 7.13 o 6 4 0 34.70 31.52 0.97 o 7 4 0 18.50 18.21 0.88 o 8 4 0 14.57 20.63 0.97 o 9 4 0 5.38 3.33 0.56 o 1 5 0 70.44 75.74 2.35 o 2 5 0 40.89 38.58 1.39 o 3 5 0 112.50 116.07 3.41 o 4 5 0 16.23 19.67 0.92 o 5 5 0 3.42 4.57 0.65 o 6 5 0 2.59 3.07 0.79 o 7 5 0 23.06 23.03 1.47 o 0 6 0 16.39 17.45 1.29 o 1 6 0 7.76 8.81 0.65 o -13 0 1 39.95 46.34 4.49 o -11 0 1 7.66 5.47 1.96 o -9 0 1 175.03 205.60 7.86 o -5 0 1 1999.78 1114.64 66.26 o -3 0 1 384.03 353.43 36.92 o -1 0 1 4952.42 4212.15 156.34 o 1 0 1 74.89 73.75 4.52 o 3 0 1 884.99 957.89 69.25 o 5 0 1 108.03 118.43 3.87 o 7 0 1 249.68 179.70 7.59 o 9 0 1 88.17 93.07 5.56 o 11 0 1 55.13 35.27 3.48 o -12 1 1 9.37 5.59 2.11 o -11 1 1 43.06 23.40 2.90 o -10 1 1 55.09 20.19 1.13 o -9 1 1 4.78 5.91 0.63 o -8 1 1 50.25 53.18 1.35 o -7 1 1 22.85 22.97 1.27 o -6 1 1 34.41 35.70 1.28 o -5 1 1 283.85 296.78 7.40 o -4 1 1 668.65 735.25 17.86 o -3 1 1 65.22 64.44 1.56 o -2 1 1 887.55 924.41 25.83 o -1 1 1 247.29 220.39 7.36 o 0 1 1 1694.72 1068.43 85.62 o 1 1 1 204.03 237.47 5.26 o 2 1 1 75.35 73.24 1.52 o 3 1 1 1824.83 1882.17 51.43 o 4 1 1 14.26 17.17 0.54 o 5 1 1 234.86 262.39 6.42 o 6 1 1 54.01 52.26 2.63 o 7 1 1 889.95 969.61 20.98 o 8 1 1 13.34 14.13 0.52 o 9 1 1 189.11 211.38 6.66 o 10 1 1 9.39 10.54 1.64 o 11 1 1 63.53 42.79 4.01 o 12 1 1 1.50 2.05 1.37 o -12 2 1 14.96 10.95 2.57 o -11 2 1 5.83 3.99 1.29 o -10 2 1 53.49 54.98 2.04 o -9 2 1 0.07 -0.06 0.26 o -8 2 1 0.00 -0.04 0.33 o -7 2 1 320.05 349.37 10.50 o -6 2 1 173.99 179.47 3.82 o -5 2 1 302.21 315.33 7.19 o -4 2 1 388.22 394.46 8.94 o -3 2 1 3.59 3.37 0.29 o -2 2 1 580.72 582.51 23.81 o -1 2 1 475.67 489.11 12.86 o 0 2 1 41.27 35.71 0.95 o 1 2 1 67.15 71.20 1.79 o 2 2 1 542.49 570.91 17.44 o 3 2 1 58.35 54.35 1.19 o 4 2 1 205.44 216.62 4.21 o 5 2 1 56.83 61.51 1.29 o 6 2 1 0.87 0.93 0.19 o 7 2 1 9.77 11.36 0.44 o 8 2 1 84.62 95.58 2.62 o 9 2 1 34.26 37.01 2.73 o 10 2 1 7.74 11.31 1.53 o 11 2 1 0.67 0.02 0.74 o -11 3 1 6.11 9.47 1.27 o -10 3 1 0.03 0.31 0.48 o -9 3 1 0.21 1.74 0.47 o -8 3 1 1.06 0.26 0.29 o -7 3 1 302.80 329.64 7.34 o -6 3 1 5.28 3.71 0.55 o -5 3 1 125.47 128.26 3.02 o -4 3 1 13.33 11.41 0.46 o -3 3 1 254.41 244.79 6.09 o -2 3 1 1.75 1.82 0.35 o -1 3 1 41.26 37.80 1.69 o 0 3 1 327.70 324.71 8.65 o 1 3 1 195.58 213.64 5.16 o 2 3 1 17.96 21.99 0.89 o 3 3 1 112.68 112.86 3.65 o 4 3 1 59.63 63.13 1.44 o 5 3 1 0.05 -0.18 0.21 o 6 3 1 94.78 101.09 2.40 o 7 3 1 12.18 11.88 0.66 o 8 3 1 0.19 0.27 0.38 o 9 3 1 9.11 10.23 0.69 o 10 3 1 2.70 2.24 0.63 o -9 4 1 6.41 7.46 0.71 o -8 4 1 23.83 26.45 1.12 o -7 4 1 0.11 0.14 0.31 o -6 4 1 4.90 3.34 0.44 o -5 4 1 12.57 14.14 0.67 o -4 4 1 6.37 7.07 0.48 o -3 4 1 35.43 34.08 1.08 o -2 4 1 64.15 62.21 1.74 o -1 4 1 10.00 6.93 0.49 o 0 4 1 119.09 125.12 3.54 o 1 4 1 1.08 1.67 0.34 o 2 4 1 249.80 252.26 6.85 o 3 4 1 10.41 9.86 0.69 o 4 4 1 147.93 146.34 4.22 o 5 4 1 72.59 68.55 1.75 o 6 4 1 39.64 42.56 1.52 o 7 4 1 13.03 12.97 0.75 o 8 4 1 40.47 46.31 1.67 o 9 4 1 8.48 8.51 0.67 o -7 5 1 0.18 0.39 0.60 o -6 5 1 2.14 1.92 0.67 o -5 5 1 20.02 23.65 1.04 o -4 5 1 4.33 3.21 0.52 o -3 5 1 212.09 207.11 5.78 o -2 5 1 14.34 14.28 1.31 o -1 5 1 83.90 97.34 2.91 o 0 5 1 14.12 12.78 0.70 o 1 5 1 0.34 0.93 0.41 o 2 5 1 81.96 89.52 2.71 o 3 5 1 37.98 42.42 1.50 o 4 5 1 31.17 33.24 1.27 o 5 5 1 5.17 5.31 0.83 o 6 5 1 40.47 51.54 2.14 o -1 6 1 42.01 45.77 2.35 o 0 6 1 7.79 10.30 0.71 o -12 0 2 2.00 2.71 1.84 o -10 0 2 584.88 455.15 28.09 o -8 0 2 20.91 21.75 2.71 o -6 0 2 1123.90 1246.77 38.13 o -4 0 2 156.16 152.48 4.74 o -2 0 2 1012.54 1006.53 31.22 o 0 0 2 180.23 160.76 5.57 o 2 0 2 6103.63 6102.02 186.94 o 4 0 2 0.45 0.23 0.12 o 6 0 2 382.96 428.23 13.43 o 8 0 2 46.68 33.70 2.31 o 10 0 2 16.44 7.97 1.96 o 12 0 2 22.40 15.82 2.92 o -13 1 2 14.13 11.16 1.83 o -12 1 2 5.75 2.98 0.60 o -11 1 2 143.94 165.74 9.91 o -10 1 2 40.97 39.75 1.23 o -9 1 2 52.05 53.94 1.40 o -8 1 2 4.87 6.98 0.50 o -7 1 2 0.85 1.52 0.35 o -6 1 2 342.89 382.90 9.38 o -5 1 2 18.30 27.65 0.74 o -4 1 2 992.44 976.53 21.46 o -3 1 2 825.47 707.22 32.61 o -2 1 2 22.65 14.04 0.97 o -1 1 2 4762.32 4298.09 100.18 o 0 1 2 6432.04 5601.16 153.42 o 1 1 2 11307.36 10018.93 259.40 o 2 1 2 13816.78 12535.84 821.73 o 3 1 2 2096.61 1866.69 229.64 o 4 1 2 110.42 105.47 3.03 o 5 1 2 806.28 900.93 18.86 o 6 1 2 30.51 22.31 0.76 o 7 1 2 184.92 199.64 5.69 o 8 1 2 0.34 0.53 0.29 o 9 1 2 7.30 6.42 1.31 o 10 1 2 26.28 20.00 1.75 o 11 1 2 54.49 43.37 3.50 o 12 1 2 0.76 0.84 1.31 o -12 2 2 4.48 4.56 1.99 o -11 2 2 37.12 44.15 2.43 o -10 2 2 101.20 112.13 3.77 o -9 2 2 10.03 9.44 0.50 o -8 2 2 159.55 161.10 4.02 o -7 2 2 137.41 152.51 4.38 o -6 2 2 5.11 6.32 0.39 o -5 2 2 174.04 168.49 3.34 o -4 2 2 277.24 290.68 6.08 o -3 2 2 126.40 135.52 4.64 o -2 2 2 727.00 731.44 34.04 o -1 2 2 77.88 58.63 1.47 o 0 2 2 107.96 103.83 3.42 o 1 2 2 330.32 310.90 9.57 o 2 2 2 711.61 703.94 16.50 o 3 2 2 1194.67 1283.54 25.87 o 4 2 2 9.61 13.12 0.38 o 5 2 2 45.66 44.28 0.97 o 6 2 2 4.52 5.07 0.28 o 7 2 2 341.96 397.42 13.37 o 8 2 2 232.94 273.12 11.28 o 9 2 2 52.11 54.60 1.79 o 10 2 2 164.55 179.84 22.01 o 11 2 2 8.66 10.56 2.63 o -11 3 2 0.38 0.01 0.53 o -10 3 2 15.80 14.97 1.86 o -9 3 2 47.23 50.30 1.98 o -8 3 2 219.32 202.91 23.00 o -7 3 2 34.54 28.91 1.75 o -6 3 2 386.50 396.84 8.82 o -5 3 2 3.76 2.80 0.41 o -4 3 2 47.36 42.30 1.78 o -3 3 2 960.52 989.65 46.34 o -2 3 2 102.77 95.83 3.55 o -1 3 2 32.22 33.40 1.12 o 0 3 2 296.47 294.31 7.88 o 1 3 2 168.61 171.82 4.94 o 2 3 2 287.75 296.10 9.23 o 3 3 2 37.76 38.18 1.09 o 4 3 2 26.84 29.77 0.78 o 5 3 2 54.59 54.80 1.28 o 6 3 2 17.56 17.57 0.95 o 7 3 2 98.97 102.60 3.12 o 8 3 2 19.52 21.17 0.93 o 9 3 2 12.94 12.40 0.81 o 10 3 2 0.26 0.34 0.47 o -9 4 2 5.06 4.61 0.78 o -8 4 2 19.81 19.15 2.22 o -7 4 2 2.73 1.61 0.37 o -6 4 2 65.47 67.01 1.90 o -5 4 2 304.77 330.92 8.16 o -4 4 2 76.51 76.59 2.12 o -3 4 2 4.45 5.29 0.73 o -2 4 2 192.76 199.98 5.49 o -1 4 2 272.84 287.75 7.76 o 0 4 2 77.48 81.90 2.41 o 1 4 2 3.92 5.26 0.42 o 2 4 2 330.14 356.96 17.26 o 3 4 2 7.81 6.89 0.61 o 4 4 2 0.41 0.68 0.27 o 5 4 2 3.18 3.76 0.70 o 6 4 2 3.32 4.33 0.54 o 7 4 2 0.72 0.48 0.40 o 8 4 2 3.38 3.00 0.57 o 9 4 2 18.62 18.41 1.69 o -7 5 2 12.34 10.85 0.74 o -6 5 2 1.15 1.46 0.46 o -5 5 2 7.39 6.38 0.92 o -4 5 2 20.37 18.87 1.02 o -3 5 2 39.82 39.86 1.43 o -2 5 2 0.03 -0.27 0.44 o -1 5 2 58.46 58.80 1.90 o 0 5 2 42.24 44.15 1.53 o 1 5 2 36.22 35.22 1.78 o 2 5 2 0.97 1.17 0.45 o 3 5 2 16.54 19.43 1.05 o 4 5 2 3.43 0.91 0.44 o 5 5 2 5.59 5.20 0.62 o 6 5 2 25.62 31.70 1.32 o -13 0 3 18.68 18.43 2.64 o -11 0 3 283.33 291.19 15.17 o -9 0 3 15.38 18.59 1.58 o -7 0 3 101.31 118.38 7.78 o -5 0 3 136.22 146.10 14.58 o -3 0 3 327.36 342.42 10.92 o -1 0 3 513.06 500.25 18.62 o 1 0 3 4761.22 4368.77 134.57 o 3 0 3 515.94 580.62 15.86 o 5 0 3 435.97 526.17 18.58 o 7 0 3 373.80 408.61 14.31 o 9 0 3 204.31 141.74 6.28 o 11 0 3 24.79 19.03 2.65 o -13 1 3 78.27 94.60 18.27 o -12 1 3 3.99 4.99 0.64 o -11 1 3 4.23 5.03 0.62 o -10 1 3 70.20 40.73 3.71 o -9 1 3 35.65 37.64 1.06 o -8 1 3 138.89 153.10 3.55 o -7 1 3 34.89 41.50 1.08 o -6 1 3 61.21 68.42 1.65 o -5 1 3 2451.92 2682.05 58.74 o -4 1 3 671.58 682.63 16.43 o -3 1 3 308.61 318.66 7.74 o -2 1 3 101.20 90.54 2.17 o -1 1 3 205.51 174.22 4.22 o 0 1 3 1067.14 991.31 37.25 o 1 1 3 1078.09 1107.54 26.06 o 2 1 3 512.16 511.95 11.32 o 3 1 3 23.26 18.44 0.49 o 4 1 3 9.12 7.01 0.27 o 5 1 3 51.75 54.65 1.29 o 6 1 3 5.81 6.32 0.29 o 7 1 3 1.02 0.78 0.27 o 8 1 3 24.10 13.45 2.46 o 9 1 3 23.43 28.90 1.78 o 10 1 3 65.70 73.29 9.62 o 11 1 3 3.78 4.06 1.36 o -12 2 3 36.20 53.85 2.19 o -11 2 3 2.70 1.79 0.51 o -10 2 3 5.42 7.53 0.79 o -9 2 3 17.19 22.23 0.93 o -8 2 3 69.80 78.37 1.90 o -7 2 3 6.95 10.11 0.76 o -6 2 3 333.54 338.75 9.02 o -5 2 3 147.83 138.12 15.81 o -4 2 3 7.61 8.44 0.42 o -3 2 3 945.98 923.35 31.94 o -2 2 3 128.69 120.79 3.26 o -1 2 3 425.58 409.62 9.63 o 0 2 3 5.03 2.75 0.19 o 1 2 3 1.07 0.27 0.24 o 2 2 3 499.96 559.00 12.00 o 3 2 3 417.67 507.72 10.29 o 4 2 3 11.30 8.73 0.33 o 5 2 3 224.44 251.16 5.22 o 6 2 3 0.14 0.51 0.35 o 7 2 3 95.67 106.83 6.91 o 8 2 3 1.44 0.86 0.35 o 9 2 3 137.06 146.08 9.27 o 10 2 3 30.76 32.68 2.65 o 11 2 3 3.99 3.38 0.91 o -11 3 3 47.35 54.59 2.60 o -10 3 3 0.72 0.20 0.52 o -9 3 3 16.90 7.58 1.97 o -8 3 3 27.52 24.63 0.97 o -7 3 3 39.69 39.16 2.96 o -6 3 3 135.55 134.06 5.88 o -5 3 3 121.03 116.05 3.44 o -4 3 3 190.47 180.79 4.52 o -3 3 3 118.14 112.80 2.92 o -2 3 3 44.23 38.80 1.18 o -1 3 3 163.82 162.31 7.84 o 0 3 3 230.36 237.80 7.85 o 1 3 3 13.12 10.24 0.57 o 2 3 3 245.59 267.51 8.97 o 3 3 3 79.95 74.49 1.75 o 4 3 3 270.22 282.15 6.14 o 5 3 3 54.08 61.03 1.69 o 6 3 3 46.55 44.10 1.50 o 7 3 3 115.23 127.50 3.76 o 8 3 3 14.81 15.09 0.77 o 9 3 3 2.05 2.61 0.48 o 10 3 3 0.19 0.75 0.77 o -10 4 3 3.67 4.43 1.01 o -9 4 3 0.59 0.88 0.56 o -8 4 3 33.70 32.25 2.89 o -7 4 3 23.57 27.76 2.06 o -6 4 3 2.12 2.87 0.43 o -5 4 3 170.63 169.24 4.27 o -4 4 3 142.43 132.72 3.76 o -3 4 3 43.88 45.70 1.49 o -2 4 3 109.60 100.70 2.90 o -1 4 3 5.41 4.49 0.71 o 0 4 3 8.58 8.94 0.47 o 1 4 3 104.34 106.29 3.51 o 2 4 3 37.88 35.86 1.43 o 3 4 3 124.60 139.56 3.60 o 4 4 3 73.03 73.58 1.81 o 5 4 3 47.71 52.77 1.77 o 6 4 3 3.57 4.64 0.54 o 7 4 3 8.80 12.09 0.74 o 8 4 3 71.71 83.34 3.02 o -7 5 3 0.03 -0.63 0.42 o -6 5 3 5.65 4.67 0.58 o -5 5 3 20.77 20.87 0.94 o -4 5 3 15.63 17.12 0.85 o -3 5 3 19.33 21.10 0.93 o -2 5 3 4.49 3.85 0.52 o -1 5 3 86.28 85.63 2.61 o 0 5 3 1.04 0.65 0.48 o 1 5 3 2.57 1.04 0.40 o 2 5 3 2.90 4.67 0.69 o 3 5 3 62.36 54.12 2.07 o 4 5 3 0.10 0.00 0.41 o 5 5 3 0.13 0.93 0.57 o 6 5 3 0.42 0.88 0.53 o -12 0 4 130.53 140.67 4.85 o -10 0 4 65.29 68.12 2.53 o -8 0 4 58.55 65.97 2.47 o -6 0 4 18.93 15.26 0.76 o -4 0 4 164.43 166.18 5.39 o -2 0 4 1612.76 1768.11 47.67 o 0 0 4 15843.13 12967.73 395.45 o 2 0 4 1911.19 2103.05 64.04 o 4 0 4 67.76 62.38 1.81 o 6 0 4 0.01 0.38 0.58 o 8 0 4 87.75 39.72 2.88 o 10 0 4 5.95 4.07 1.75 o -13 1 4 6.07 7.17 0.80 o -12 1 4 3.71 2.44 0.43 o -11 1 4 52.10 52.85 2.63 o -10 1 4 13.45 15.18 0.89 o -9 1 4 514.52 573.33 14.00 o -8 1 4 0.95 0.07 0.25 o -7 1 4 517.77 571.46 13.93 o -6 1 4 40.44 32.82 0.96 o -5 1 4 927.70 1000.60 24.09 o -4 1 4 33.49 27.54 0.79 o -3 1 4 500.39 486.92 18.23 o -2 1 4 192.44 182.12 4.45 o -1 1 4 601.99 580.57 13.93 o 0 1 4 60.03 75.18 1.85 o 1 1 4 598.17 588.87 13.93 o 2 1 4 386.63 402.14 9.25 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