#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236638.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_2236638_Fobs loop_ _publ_author_name 'Dong, Su-Lan' 'Cheng, Xiaochun' _publ_section_title ; 4-Chloro-1H-pyrrolo[2,3-d]pyrimidine ; _journal_coeditor_code SU2492 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2666 _journal_volume 68 _journal_year 2012 _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 114.333 _cell_angle_gamma 90.000 _cell_length_a 10.8810 _cell_length_b 5.2783 _cell_length_c 12.7508 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file su2492Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 42.32 _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 6 0 0 46.03 39.76 0.93 o 8 0 0 111.82 121.90 2.59 o 10 0 0 3.43 2.82 0.60 o 12 0 0 77.91 74.79 2.86 o 1 1 0 161.77 134.58 2.56 o 4 1 0 11.82 8.08 0.29 o 5 1 0 1.51 0.03 0.06 o 6 1 0 209.26 208.58 3.28 o 7 1 0 246.28 246.10 3.87 o 8 1 0 41.97 44.57 1.00 o 9 1 0 6.90 7.03 0.43 o 10 1 0 161.66 157.23 2.79 o 11 1 0 20.94 16.05 0.83 o 12 1 0 0.05 0.00 0.40 o 0 2 0 988.73 650.14 16.96 o 1 2 0 372.22 416.81 10.93 o 2 2 0 1044.46 972.32 25.35 o 3 2 0 263.23 310.70 4.14 o 4 2 0 1530.58 1680.58 43.53 o 6 2 0 191.12 202.15 3.99 o 7 2 0 0.04 0.00 0.19 o 8 2 0 307.54 283.89 4.58 o 9 2 0 2.12 3.24 0.33 o 10 2 0 2.43 1.71 0.31 o 11 2 0 12.32 14.94 0.67 o 1 3 0 50.55 70.03 1.56 o 2 3 0 0.05 0.63 0.32 o 3 3 0 354.15 336.07 6.30 o 4 3 0 688.18 710.79 24.75 o 5 3 0 321.20 302.69 4.83 o 6 3 0 698.98 655.82 10.10 o 7 3 0 274.94 280.08 4.56 o 8 3 0 13.04 11.06 0.53 o 9 3 0 31.76 32.68 0.91 o 10 3 0 5.65 3.97 0.60 o 0 4 0 136.77 123.64 3.75 o 1 4 0 45.03 44.66 2.00 o 2 4 0 97.47 126.96 1.89 o 3 4 0 118.32 111.54 1.97 o 4 4 0 143.37 136.55 2.92 o 5 4 0 23.61 27.50 0.91 o 6 4 0 18.05 15.66 0.59 o 7 4 0 198.41 187.13 3.25 o 8 4 0 2.68 1.36 0.32 o 9 4 0 50.10 45.76 1.04 o 1 5 0 67.27 56.91 0.95 o 2 5 0 7.01 5.60 0.40 o 3 5 0 11.87 13.72 0.55 o 4 5 0 4.82 3.35 0.42 o 5 5 0 36.15 35.05 0.97 o 6 5 0 3.63 3.79 0.46 o 7 5 0 1.19 0.65 0.38 o 0 6 0 34.24 28.93 1.59 o 1 6 0 66.76 62.68 1.23 o 2 6 0 19.51 19.04 0.74 o 3 6 0 1.99 1.77 0.51 o 4 6 0 9.21 9.60 0.79 o -11 0 1 153.93 170.34 5.24 o -9 0 1 141.93 129.58 3.95 o -7 0 1 371.70 326.78 6.17 o -5 0 1 32.16 46.81 1.02 o 1 0 1 483.36 498.27 12.94 o 5 0 1 42.25 61.41 1.30 o 7 0 1 16.61 25.60 0.79 o 9 0 1 59.29 58.04 2.17 o 11 0 1 11.73 11.10 1.06 o -12 1 1 5.07 5.92 0.61 o -11 1 1 3.32 4.15 0.40 o -10 1 1 33.54 27.31 0.96 o -9 1 1 189.86 193.41 3.21 o -8 1 1 42.73 54.62 1.30 o -7 1 1 130.41 124.23 2.54 o -6 1 1 7.25 4.38 0.26 o -5 1 1 0.33 1.18 0.15 o -1 1 1 249.97 254.91 2.98 o 3 1 1 31.31 21.34 0.81 o 4 1 1 39.56 25.97 0.73 o 5 1 1 63.83 49.23 0.68 o 6 1 1 28.44 32.52 0.47 o 7 1 1 84.19 88.87 1.40 o 8 1 1 36.97 39.21 0.78 o 9 1 1 1.14 1.25 0.27 o 10 1 1 38.80 40.52 1.04 o 11 1 1 1.17 1.01 0.46 o -11 2 1 5.05 6.16 0.57 o -10 2 1 8.39 9.27 0.52 o -9 2 1 17.07 18.25 0.62 o -8 2 1 69.09 60.53 1.24 o -7 2 1 0.83 1.40 0.22 o -6 2 1 604.88 668.16 10.20 o -5 2 1 167.34 208.53 3.35 o -4 2 1 652.71 654.38 9.94 o -3 2 1 79.81 66.92 1.17 o -1 2 1 22.51 40.52 0.90 o 0 2 1 0.00 0.08 0.08 o 1 2 1 6.73 1.58 0.13 o 2 2 1 85.57 150.88 2.90 o 3 2 1 41.88 40.38 0.67 o 4 2 1 356.19 376.52 5.01 o 5 2 1 7.08 5.25 0.41 o 6 2 1 203.89 204.84 5.56 o 7 2 1 1.81 2.36 0.40 o 8 2 1 219.98 222.01 3.21 o 9 2 1 0.04 0.03 0.20 o 10 2 1 1.02 2.69 0.36 o 11 2 1 4.63 4.01 0.44 o -11 3 1 0.91 0.36 0.39 o -10 3 1 0.25 0.80 0.29 o -9 3 1 121.99 129.11 2.37 o -8 3 1 11.67 12.13 0.54 o -7 3 1 307.22 303.77 4.90 o -6 3 1 14.60 15.23 0.54 o -5 3 1 15.09 20.43 0.59 o -4 3 1 716.57 779.26 11.80 o -3 3 1 27.42 22.96 0.61 o -2 3 1 5.50 1.42 0.14 o -1 3 1 19.10 22.05 0.78 o 0 3 1 592.34 569.05 8.68 o 1 3 1 176.05 180.49 2.91 o 2 3 1 65.99 60.32 1.12 o 4 3 1 63.96 60.65 1.00 o 5 3 1 26.33 26.49 0.71 o 6 3 1 59.67 66.14 1.35 o 7 3 1 8.21 12.59 0.47 o 8 3 1 11.35 12.53 0.49 o 9 3 1 8.88 10.38 0.48 o 10 3 1 2.41 3.35 0.34 o -9 4 1 46.72 43.01 1.12 o -8 4 1 6.45 4.91 0.36 o -7 4 1 57.23 65.49 1.41 o -6 4 1 5.94 6.22 0.49 o -5 4 1 19.60 19.66 0.77 o -4 4 1 82.25 84.67 1.57 o -3 4 1 67.95 59.89 1.21 o -2 4 1 331.68 353.54 4.81 o -1 4 1 28.17 39.65 0.91 o 0 4 1 23.41 27.79 0.72 o 1 4 1 42.67 49.63 0.91 o 2 4 1 253.03 251.82 3.53 o 3 4 1 447.73 450.57 6.08 o 4 4 1 55.31 64.43 2.02 o 5 4 1 3.45 2.38 0.30 o 6 4 1 0.11 0.29 0.23 o 7 4 1 2.80 4.99 0.41 o 8 4 1 4.37 1.87 0.30 o 9 4 1 12.45 17.57 0.79 o -8 5 1 21.12 21.37 0.96 o -7 5 1 9.75 8.68 0.54 o -6 5 1 10.33 8.10 0.61 o -5 5 1 101.22 104.85 4.07 o -4 5 1 4.87 6.15 0.53 o -3 5 1 15.46 17.37 0.61 o -2 5 1 87.15 90.47 1.75 o -1 5 1 116.25 123.23 2.23 o 0 5 1 98.94 107.17 2.01 o 1 5 1 251.20 273.62 3.88 o 2 5 1 25.07 25.56 0.84 o 3 5 1 3.41 2.18 0.32 o 4 5 1 0.50 0.33 0.26 o 5 5 1 63.36 70.87 1.97 o 6 5 1 9.54 5.05 0.72 o 7 5 1 7.29 8.48 0.73 o -5 6 1 17.08 14.96 0.88 o -4 6 1 2.15 1.53 0.43 o -3 6 1 57.24 61.30 1.73 o -2 6 1 19.52 22.37 0.86 o -1 6 1 70.15 72.94 1.58 o 0 6 1 2.89 2.69 0.46 o 1 6 1 11.50 11.36 0.59 o 2 6 1 0.00 0.17 0.37 o 3 6 1 23.23 32.99 1.26 o 4 6 1 1.42 0.57 0.38 o -12 0 2 40.80 38.85 1.86 o -10 0 2 16.31 18.57 1.08 o -8 0 2 664.76 721.14 18.76 o 2 0 2 9.68 4.22 0.33 o 6 0 2 148.20 139.22 7.44 o 8 0 2 408.39 419.45 8.06 o 10 0 2 11.01 7.95 0.87 o -12 1 2 7.30 5.65 1.06 o -11 1 2 4.22 2.36 0.51 o -10 1 2 162.29 152.89 3.29 o -9 1 2 2.89 2.12 0.26 o -8 1 2 156.51 173.63 2.87 o -7 1 2 57.31 51.04 1.01 o -6 1 2 1316.41 1457.62 37.75 o -5 1 2 53.51 68.77 1.21 o -4 1 2 202.80 226.82 3.48 o -3 1 2 213.24 210.34 2.78 o 1 1 2 21.45 21.36 0.61 o 4 1 2 311.46 330.21 3.94 o 5 1 2 627.90 689.40 8.10 o 6 1 2 460.92 450.77 5.36 o 7 1 2 51.56 55.79 0.98 o 8 1 2 1.39 0.84 0.20 o 9 1 2 1.51 0.56 0.27 o 10 1 2 177.23 181.33 3.92 o 11 1 2 0.06 0.00 0.43 o -12 2 2 28.99 24.91 1.05 o -11 2 2 82.30 84.87 2.13 o -10 2 2 35.70 30.95 0.73 o -8 2 2 305.81 272.49 4.39 o -7 2 2 17.50 25.80 0.67 o -6 2 2 67.67 79.82 1.46 o -5 2 2 639.96 661.12 10.06 o -3 2 2 834.13 854.37 15.78 o -2 2 2 193.55 205.37 2.48 o -1 2 2 31.96 49.61 2.35 o 0 2 2 1038.94 1076.28 19.77 o 1 2 2 674.16 727.05 10.96 o 2 2 2 52.83 48.54 0.77 o 3 2 2 850.26 426.67 11.51 o 4 2 2 552.62 558.56 7.36 o 5 2 2 72.89 91.15 1.63 o 6 2 2 0.05 0.00 0.16 o 7 2 2 154.04 165.22 2.45 o 8 2 2 186.37 184.41 2.73 o 9 2 2 26.40 25.83 0.67 o 10 2 2 2.61 2.76 0.38 o -11 3 2 12.28 13.46 0.65 o -10 3 2 32.21 21.16 0.71 o -9 3 2 67.02 65.09 1.42 o -8 3 2 23.61 20.72 0.67 o -7 3 2 112.30 124.22 2.22 o -6 3 2 208.01 179.50 3.02 o -5 3 2 164.27 137.12 1.99 o -4 3 2 36.03 40.19 0.75 o -3 3 2 128.94 119.27 1.72 o -2 3 2 387.17 449.89 5.98 o -1 3 2 913.60 958.52 14.45 o 0 3 2 500.80 566.08 8.65 o 1 3 2 187.71 192.68 2.69 o 2 3 2 79.01 80.84 1.90 o 3 3 2 205.51 227.40 12.92 o 4 3 2 47.95 45.82 1.39 o 5 3 2 397.19 420.03 5.73 o 6 3 2 210.94 202.67 2.97 o 7 3 2 52.42 52.68 1.86 o 8 3 2 1.53 3.00 0.34 o 9 3 2 7.03 4.79 0.37 o 10 3 2 1.06 0.13 0.37 o -10 4 2 81.87 82.79 2.70 o -9 4 2 42.90 40.25 1.64 o -8 4 2 0.06 0.40 0.26 o -7 4 2 238.40 209.29 3.57 o -6 4 2 0.35 0.24 0.28 o -5 4 2 6.06 8.66 0.56 o -4 4 2 39.77 34.55 0.82 o -3 4 2 201.08 184.07 2.63 o -2 4 2 165.75 187.33 2.68 o -1 4 2 187.11 189.48 3.13 o 0 4 2 1.08 2.00 0.25 o 1 4 2 275.18 312.58 4.31 o 2 4 2 2.45 3.28 0.26 o 3 4 2 183.13 185.75 2.70 o 4 4 2 54.81 55.75 1.26 o 5 4 2 63.47 62.70 1.33 o 6 4 2 23.42 28.73 0.82 o 7 4 2 29.77 23.08 1.01 o 8 4 2 0.22 0.00 0.35 o -8 5 2 28.98 32.84 1.61 o -7 5 2 0.32 0.20 0.32 o -6 5 2 8.70 12.01 0.71 o -5 5 2 147.68 137.55 3.09 o -4 5 2 1.40 2.49 0.41 o -3 5 2 7.77 8.56 0.46 o -2 5 2 1.47 2.05 0.34 o -1 5 2 31.76 31.13 0.85 o 0 5 2 15.68 18.92 0.66 o 1 5 2 193.16 189.55 2.80 o 2 5 2 0.67 0.93 0.25 o 3 5 2 96.52 95.29 2.37 o 4 5 2 7.37 10.71 0.72 o 5 5 2 1.79 0.95 0.38 o 6 5 2 0.25 0.27 0.54 o -5 6 2 7.28 7.55 0.66 o -4 6 2 14.48 16.06 0.86 o -3 6 2 13.81 10.83 0.80 o -2 6 2 0.38 0.09 0.28 o -1 6 2 47.06 44.03 1.14 o 0 6 2 0.02 0.00 0.33 o 1 6 2 17.39 14.96 0.68 o 2 6 2 0.10 0.00 0.35 o 3 6 2 5.29 3.29 0.53 o -13 0 3 1.68 1.99 0.62 o -11 0 3 19.72 21.99 1.20 o -9 0 3 1.65 3.35 0.50 o -7 0 3 468.63 482.97 9.01 o -5 0 3 149.80 129.63 2.52 o 3 0 3 825.40 809.52 21.12 o 5 0 3 0.17 0.83 0.15 o 7 0 3 15.07 15.75 0.51 o 9 0 3 1.26 0.46 0.44 o -12 1 3 1.00 1.71 0.41 o -11 1 3 0.20 0.37 0.33 o -10 1 3 0.02 0.52 0.30 o -9 1 3 91.20 95.41 1.74 o -8 1 3 5.56 4.24 0.69 o -7 1 3 43.25 34.01 0.68 o -6 1 3 348.70 378.91 5.78 o -5 1 3 195.76 171.21 2.68 o -3 1 3 271.65 275.83 4.19 o -2 1 3 237.39 300.73 3.53 o 0 1 3 804.08 422.98 11.04 o 2 1 3 569.28 606.74 7.94 o 3 1 3 598.07 634.35 7.43 o 4 1 3 10.49 9.78 0.23 o 5 1 3 5.94 2.82 0.21 o 6 1 3 29.13 27.58 0.52 o 7 1 3 10.07 9.96 0.38 o 8 1 3 56.71 56.89 1.07 o 9 1 3 1.77 1.87 0.47 o 10 1 3 0.44 0.54 0.40 o -12 2 3 2.97 2.57 0.46 o -11 2 3 0.20 0.40 0.35 o -10 2 3 1.45 2.50 0.32 o -9 2 3 34.13 28.19 1.44 o -8 2 3 9.39 7.10 0.38 o -7 2 3 0.38 1.00 0.28 o -6 2 3 156.21 172.27 2.40 o -5 2 3 110.49 100.88 1.46 o -4 2 3 785.02 891.66 13.45 o -3 2 3 90.77 86.15 1.42 o -1 2 3 2.27 1.38 0.35 o 0 2 3 201.17 184.71 4.68 o 1 2 3 210.50 199.55 6.44 o 2 2 3 62.07 37.01 1.34 o 3 2 3 71.33 73.33 1.01 o 4 2 3 201.91 206.54 2.57 o 5 2 3 37.25 43.22 0.81 o 6 2 3 223.46 223.44 3.18 o 7 2 3 3.62 1.02 0.23 o 8 2 3 20.35 23.55 0.63 o 9 2 3 1.56 1.82 0.28 o 10 2 3 11.50 15.04 0.96 o -11 3 3 9.91 8.15 0.61 o -10 3 3 0.02 0.00 0.24 o -9 3 3 81.30 80.93 1.64 o -8 3 3 48.74 51.09 1.14 o -7 3 3 26.40 20.97 0.94 o -6 3 3 7.19 7.12 0.39 o -5 3 3 1.71 1.01 0.15 o -4 3 3 329.17 340.00 4.55 o -3 3 3 16.33 15.79 0.39 o -2 3 3 15.80 22.07 0.55 o -1 3 3 15.24 15.16 0.47 o 0 3 3 177.61 176.40 2.47 o 1 3 3 398.22 447.10 5.96 o 2 3 3 59.87 53.54 1.33 o 3 3 3 0.42 0.02 0.09 o 4 3 3 234.78 200.33 8.80 o 5 3 3 49.04 57.27 1.19 o 6 3 3 44.09 54.59 1.04 o 7 3 3 13.47 10.57 0.46 o 8 3 3 65.10 71.36 1.59 o 9 3 3 0.31 0.07 0.29 o -10 4 3 55.37 58.08 1.38 o -9 4 3 0.07 0.39 0.28 o -8 4 3 2.89 2.28 0.34 o -7 4 3 76.61 75.47 1.56 o -6 4 3 66.87 70.04 1.96 o -5 4 3 0.05 0.00 0.59 o -4 4 3 48.18 44.29 0.97 o -3 4 3 0.01 0.07 0.15 o -2 4 3 0.51 0.16 0.17 o -1 4 3 48.75 51.58 1.68 o 0 4 3 0.45 0.66 0.21 o 1 4 3 138.69 135.13 2.02 o 2 4 3 117.50 107.82 1.67 o 3 4 3 260.60 292.39 4.07 o 4 4 3 3.93 7.23 0.89 o 5 4 3 1.03 0.17 0.29 o 6 4 3 72.76 71.73 1.94 o 7 4 3 6.53 6.68 0.62 o 8 4 3 0.59 1.21 0.45 o -8 5 3 48.53 50.35 1.54 o -7 5 3 15.14 14.89 0.79 o -6 5 3 29.88 26.95 1.79 o -5 5 3 13.58 14.51 0.77 o -4 5 3 2.97 2.65 0.43 o -3 5 3 20.38 22.88 0.71 o -2 5 3 24.53 23.91 0.63 o -1 5 3 14.91 14.84 0.60 o 0 5 3 2.79 1.67 0.34 o 1 5 3 65.75 79.19 2.11 o 2 5 3 0.27 0.00 0.23 o 3 5 3 34.61 36.19 1.27 o 4 5 3 23.70 25.93 1.08 o 5 5 3 38.60 40.32 1.40 o 6 5 3 4.18 2.91 0.51 o -5 6 3 25.88 26.37 1.17 o -4 6 3 12.77 12.54 0.79 o -3 6 3 10.41 11.40 0.75 o -2 6 3 3.86 4.95 0.44 o -1 6 3 35.05 38.63 1.28 o 0 6 3 2.94 2.58 0.44 o 1 6 3 0.80 0.76 0.38 o 2 6 3 3.57 2.87 0.49 o 3 6 3 3.72 6.05 0.73 o -12 0 4 36.87 32.86 1.57 o -10 0 4 0.12 0.43 0.37 o -8 0 4 1029.89 1077.26 19.84 o -2 0 4 690.82 607.85 14.93 o 0 0 4 503.87 450.16 25.78 o 2 0 4 123.24 109.29 7.77 o 4 0 4 1790.58 1933.97 50.21 o 6 0 4 58.08 47.09 0.95 o 8 0 4 61.98 57.98 2.20 o 10 0 4 0.63 0.99 0.62 o -13 1 4 1.51 0.53 0.42 o -12 1 4 1.26 1.51 0.42 o -11 1 4 116.07 119.34 2.70 o -10 1 4 116.71 112.68 2.03 o -9 1 4 94.00 104.73 1.88 o -8 1 4 51.86 55.19 1.34 o -7 1 4 11.19 15.20 0.41 o -6 1 4 1034.94 1126.14 20.72 o -5 1 4 175.99 138.12 1.91 o -4 1 4 695.83 809.28 14.92 o -3 1 4 3.91 16.15 0.34 o -2 1 4 615.39 707.48 12.99 o -1 1 4 290.11 332.59 6.21 o 0 1 4 308.80 193.28 5.28 o 1 1 4 386.43 463.02 7.02 o 2 1 4 1229.88 1267.61 23.35 o 3 1 4 22.57 17.33 0.39 o 4 1 4 73.78 64.59 1.92 o 5 1 4 10.98 13.28 0.34 o 6 1 4 311.28 306.63 3.76 o 7 1 4 52.66 59.97 1.07 o 8 1 4 3.01 3.41 0.35 o 9 1 4 25.02 22.23 0.78 o 10 1 4 2.33 2.38 0.46 o -12 2 4 6.38 4.69 0.55 o -11 2 4 45.08 47.70 1.65 o -10 2 4 14.24 14.70 0.57 o -9 2 4 195.16 198.09 3.32 o -8 2 4 3.55 2.77 0.27 o -7 2 4 160.75 160.80 3.31 o -6 2 4 5.95 3.19 0.35 o -5 2 4 34.06 33.06 0.58 o -4 2 4 478.29 494.91 19.65 o -3 2 4 710.66 657.31 9.89 o -2 2 4 354.33 433.80 6.61 o -1 2 4 281.59 270.63 3.61 o 0 2 4 965.67 1122.79 20.66 o 1 2 4 294.40 291.29 4.48 o 2 2 4 154.31 164.11 2.60 o 3 2 4 142.85 149.83 2.79 o 4 2 4 101.82 93.62 1.60 o 5 2 4 28.90 32.57 0.68 o 6 2 4 45.21 44.56 0.88 o 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