#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016190.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_2016190_Fobs loop_ _publ_author_name 'Zhang, Zhen-Feng' 'Wang, Jian-Ge' 'Wang, Si-Qian' 'Qu, Gui-Rong' _publ_section_title ; Two substituted 2-pyrrolin-5-ones: chains built from a single N---H···O hydrogen bond ; _journal_coeditor_code GD3127 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o565 _journal_page_last o567 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.509 _cell_angle_gamma 90.000 _cell_length_a 12.3771 _cell_length_b 7.5624 _cell_length_c 7.8804 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.8258 _cod_data_source_file gd3127Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 119.41 101.62 4.43 o 3 0 0 305.52 296.63 10.07 o 4 0 0 25.39 24.94 1.12 o 5 0 0 147.03 133.79 4.78 o 6 0 0 80.10 60.57 2.40 o 7 0 0 311.81 361.45 12.52 o 8 0 0 90.63 103.95 3.96 o 9 0 0 74.70 88.06 4.54 o 10 0 0 99.07 100.71 5.19 o 11 0 0 245.83 246.97 11.43 o 12 0 0 0.71 0.64 1.26 o 13 0 0 0.03 -0.73 1.24 o 14 0 0 17.77 19.85 2.35 o 1 1 0 5528.58 5945.83 306.09 o 2 1 0 14.03 8.49 0.69 o 3 1 0 1094.06 956.81 25.04 o 4 1 0 205.48 203.29 5.54 o 5 1 0 205.33 202.90 5.55 o 6 1 0 21.23 20.10 0.88 o 7 1 0 232.38 234.46 5.83 o 8 1 0 246.25 254.02 7.06 o 9 1 0 144.67 155.21 4.53 o 10 1 0 2.23 2.20 0.58 o 11 1 0 15.53 14.63 1.29 o 12 1 0 385.63 375.32 11.93 o 13 1 0 9.78 13.35 1.40 o 14 1 0 18.86 19.72 1.68 o 0 2 0 2002.68 3035.74 248.84 o 1 2 0 10.42 19.31 1.20 o 2 2 0 3137.11 3450.59 107.73 o 3 2 0 55.76 50.44 3.03 o 4 2 0 905.73 995.40 41.48 o 5 2 0 1278.94 1273.52 33.47 o 6 2 0 54.22 56.23 1.85 o 7 2 0 16.17 21.04 0.99 o 8 2 0 99.98 96.90 3.55 o 9 2 0 254.73 253.22 7.12 o 10 2 0 17.60 19.72 1.12 o 11 2 0 137.46 132.26 4.11 o 12 2 0 10.64 12.28 1.30 o 13 2 0 72.60 67.37 3.01 o 14 2 0 1.68 2.30 1.39 o 1 3 0 71.28 127.97 6.74 o 2 3 0 1870.10 2654.30 143.41 o 3 3 0 219.20 285.08 12.18 o 4 3 0 9.32 8.06 0.60 o 5 3 0 366.04 384.63 10.40 o 6 3 0 132.94 135.20 4.44 o 7 3 0 260.56 264.68 7.38 o 8 3 0 13.69 13.41 0.86 o 9 3 0 0.01 0.35 0.52 o 10 3 0 171.07 168.55 5.03 o 11 3 0 111.53 108.28 3.54 o 12 3 0 209.89 213.11 8.47 o 13 3 0 0.09 1.15 2.08 o 14 3 0 2.21 1.16 1.93 o 0 4 0 1008.41 1330.86 94.92 o 1 4 0 0.64 2.32 0.37 o 2 4 0 404.53 518.02 22.78 o 3 4 0 1201.76 1420.63 62.59 o 4 4 0 42.43 48.48 3.30 o 5 4 0 306.22 323.28 8.94 o 6 4 0 0.21 -0.08 0.46 o 7 4 0 150.66 144.13 4.25 o 8 4 0 2.32 2.47 1.49 o 9 4 0 7.46 8.39 0.96 o 10 4 0 0.02 2.45 1.05 o 11 4 0 23.50 22.71 2.63 o 12 4 0 6.61 6.20 1.20 o 13 4 0 12.34 13.05 3.00 o 1 5 0 42.42 59.08 3.08 o 2 5 0 27.75 33.03 1.15 o 3 5 0 60.36 75.81 3.60 o 4 5 0 121.85 138.34 4.62 o 5 5 0 26.31 26.63 1.41 o 6 5 0 159.41 149.16 5.00 o 7 5 0 220.83 203.85 6.65 o 8 5 0 97.09 91.03 3.42 o 9 5 0 79.27 87.94 4.97 o 10 5 0 27.14 26.89 1.94 o 11 5 0 1.60 0.13 1.34 o 12 5 0 11.97 12.95 1.55 o 0 6 0 499.25 579.57 24.68 o 1 6 0 495.26 532.92 19.55 o 2 6 0 15.41 16.71 1.09 o 3 6 0 62.83 60.61 2.41 o 4 6 0 82.63 80.20 3.03 o 5 6 0 245.76 239.87 7.74 o 6 6 0 407.24 381.52 11.91 o 7 6 0 10.80 8.67 2.12 o 8 6 0 59.15 50.99 4.02 o 9 6 0 6.47 7.15 1.22 o 10 6 0 13.93 12.42 1.50 o 11 6 0 11.13 9.75 1.52 o 1 7 0 42.81 47.60 2.06 o 2 7 0 42.02 43.68 2.72 o 3 7 0 3.46 2.35 1.34 o 4 7 0 42.73 50.52 2.77 o 5 7 0 0.00 1.35 0.74 o 6 7 0 27.72 27.95 1.65 o 7 7 0 41.01 34.87 2.26 o 8 7 0 8.34 6.73 1.24 o 9 7 0 17.09 18.31 2.85 o 0 8 0 87.36 90.02 4.76 o 1 8 0 16.36 20.85 1.63 o 2 8 0 0.13 -0.12 0.75 o 3 8 0 62.28 69.42 6.22 o 4 8 0 3.77 5.24 1.07 o 5 8 0 33.22 36.31 2.81 o 6 8 0 12.77 9.94 2.62 o 7 8 0 0.01 1.87 1.23 o 1 9 0 17.59 18.34 2.06 o 2 9 0 5.34 4.55 1.08 o -14 1 1 0.22 1.42 1.18 o -13 1 1 64.66 67.43 3.02 o -12 1 1 28.12 25.88 1.75 o -11 1 1 63.95 68.64 2.88 o -10 1 1 18.16 18.03 1.28 o -9 1 1 0.60 -0.25 0.54 o -8 1 1 347.01 348.50 9.50 o -7 1 1 116.15 124.47 3.63 o -6 1 1 600.28 604.67 16.13 o -5 1 1 219.59 233.07 6.36 o -4 1 1 0.48 0.65 0.28 o -3 1 1 1133.73 1114.03 29.33 o -2 1 1 30.14 24.05 0.98 o -1 1 1 0.51 -0.32 0.21 o 0 1 1 84.56 63.34 2.41 o 1 1 1 1782.23 1824.98 43.40 o 2 1 1 154.85 163.55 4.36 o 3 1 1 226.01 216.90 5.30 o 4 1 1 1871.32 1718.01 40.87 o 5 1 1 117.99 113.89 2.91 o 6 1 1 1276.92 1175.16 28.11 o 7 1 1 3.82 2.98 0.34 o 8 1 1 50.77 55.98 1.69 o 9 1 1 87.07 90.39 3.02 o 10 1 1 132.22 124.20 3.79 o 11 1 1 130.23 130.14 4.60 o 12 1 1 5.41 5.97 2.19 o 13 1 1 0.14 0.79 1.10 o 14 1 1 2.92 3.31 1.28 o -14 2 1 2.64 0.67 1.28 o -13 2 1 13.84 14.18 2.28 o -12 2 1 51.69 55.25 2.60 o -11 2 1 70.80 72.15 2.97 o -10 2 1 1.33 0.75 0.57 o -9 2 1 37.46 38.24 1.55 o -8 2 1 124.89 120.84 3.64 o -7 2 1 136.83 125.22 3.67 o -6 2 1 371.17 360.47 9.79 o -5 2 1 184.86 183.52 5.08 o -4 2 1 36.81 36.83 1.25 o -3 2 1 103.05 101.45 2.89 o -2 2 1 249.03 241.95 6.49 o -1 2 1 817.44 810.47 30.74 o 0 2 1 470.42 482.42 14.06 o 1 2 1 156.98 161.20 4.05 o 2 2 1 17.52 25.47 0.81 o 3 2 1 577.32 639.87 24.43 o 4 2 1 567.69 593.11 14.25 o 5 2 1 552.94 569.45 13.68 o 6 2 1 197.34 192.27 4.83 o 7 2 1 72.30 68.09 2.86 o 8 2 1 35.03 35.96 1.44 o 9 2 1 206.84 199.35 5.73 o 10 2 1 63.52 62.40 2.24 o 11 2 1 70.65 73.32 2.91 o 12 2 1 8.87 5.93 1.61 o 13 2 1 0.97 1.80 1.15 o 14 2 1 2.33 2.45 1.56 o -14 3 1 0.15 -0.23 1.23 o -13 3 1 6.78 5.75 1.43 o -12 3 1 7.36 10.03 1.57 o -11 3 1 2.99 2.03 0.76 o -10 3 1 5.32 4.44 0.80 o -9 3 1 5.87 6.64 0.95 o -8 3 1 2.98 2.18 0.57 o -7 3 1 235.65 238.74 6.69 o -6 3 1 4.40 3.94 0.52 o -5 3 1 16.64 15.50 1.01 o -4 3 1 4.96 4.81 0.39 o -3 3 1 366.24 395.44 9.58 o -2 3 1 32.50 37.61 1.12 o -1 3 1 2.05 2.11 0.29 o 0 3 1 0.06 1.10 0.31 o 1 3 1 396.13 534.14 15.27 o 2 3 1 9.97 11.19 0.50 o 3 3 1 75.66 79.10 2.16 o 4 3 1 9.08 11.89 0.58 o 5 3 1 410.47 449.60 10.95 o 6 3 1 9.76 9.57 0.68 o 7 3 1 0.87 1.01 0.61 o 8 3 1 17.96 18.27 1.00 o 9 3 1 0.01 -0.20 0.51 o 10 3 1 11.70 14.93 2.45 o 11 3 1 20.53 18.42 1.43 o 12 3 1 0.49 2.85 1.05 o 13 3 1 0.01 -0.28 1.06 o 14 3 1 1.03 4.87 1.97 o -13 4 1 0.94 1.33 1.27 o -12 4 1 5.05 3.99 0.95 o -11 4 1 92.03 95.23 4.25 o -10 4 1 106.78 107.95 3.99 o -9 4 1 10.26 11.05 1.25 o -8 4 1 46.97 46.98 2.07 o -7 4 1 123.95 114.95 3.99 o -6 4 1 132.28 126.73 4.30 o -5 4 1 2.55 0.70 0.53 o -4 4 1 205.91 207.46 5.71 o -3 4 1 19.75 17.72 0.74 o -2 4 1 92.30 112.04 4.24 o -1 4 1 265.75 337.61 9.71 o 0 4 1 33.32 44.30 1.56 o 1 4 1 4.52 4.95 0.43 o 2 4 1 211.57 300.06 11.46 o 3 4 1 28.76 27.73 1.01 o 4 4 1 132.03 123.11 4.12 o 5 4 1 254.50 268.89 7.46 o 6 4 1 63.68 59.83 2.07 o 7 4 1 0.40 0.52 0.48 o 8 4 1 270.72 255.13 7.22 o 9 4 1 125.91 126.99 5.32 o 10 4 1 17.57 13.96 1.18 o 11 4 1 3.26 2.16 0.96 o 12 4 1 8.93 10.82 1.51 o 13 4 1 0.10 1.24 1.04 o -12 5 1 0.10 -1.40 0.93 o -11 5 1 2.78 1.17 1.29 o -10 5 1 11.91 11.32 1.16 o -9 5 1 183.04 178.03 6.30 o -8 5 1 26.40 29.57 1.62 o -7 5 1 24.26 25.04 1.42 o -6 5 1 0.01 -0.59 0.54 o -5 5 1 15.87 14.80 1.05 o -4 5 1 258.37 248.53 7.81 o -3 5 1 0.97 0.56 0.38 o -2 5 1 338.10 378.83 10.23 o -1 5 1 1.82 1.76 0.61 o 0 5 1 414.54 499.35 13.15 o 1 5 1 16.31 23.22 1.87 o 2 5 1 241.72 307.81 11.35 o 3 5 1 54.47 64.64 2.51 o 4 5 1 0.21 0.32 0.48 o 5 5 1 45.37 59.48 3.67 o 6 5 1 37.74 42.64 1.72 o 7 5 1 391.35 371.48 13.31 o 8 5 1 0.15 0.98 0.73 o 9 5 1 22.94 17.28 1.51 o 10 5 1 0.37 -0.47 0.69 o 11 5 1 23.61 27.46 2.20 o 12 5 1 24.05 26.30 2.06 o -11 6 1 0.33 -1.04 1.05 o -10 6 1 0.63 -0.54 0.85 o -9 6 1 0.65 -0.18 1.00 o -8 6 1 19.87 22.86 1.50 o -7 6 1 22.33 21.22 1.40 o -6 6 1 0.81 1.29 0.71 o -5 6 1 213.49 215.89 7.00 o -4 6 1 13.02 13.01 1.06 o -3 6 1 0.50 0.67 0.65 o -2 6 1 13.86 16.12 1.04 o -1 6 1 70.90 62.40 3.14 o 0 6 1 1.25 1.00 0.53 o 1 6 1 4.84 5.62 0.65 o 2 6 1 0.07 -0.22 0.41 o 3 6 1 310.19 376.42 19.00 o 4 6 1 0.22 0.34 0.63 o 5 6 1 24.02 23.90 1.44 o 6 6 1 19.67 20.66 2.07 o 7 6 1 0.54 0.65 0.80 o 8 6 1 10.72 12.07 1.35 o 9 6 1 1.82 4.92 1.11 o 10 6 1 11.39 15.76 1.66 o 11 6 1 4.53 2.98 1.11 o -9 7 1 0.00 -0.89 0.87 o -8 7 1 1.26 2.68 1.01 o -7 7 1 0.74 0.09 1.62 o -6 7 1 12.47 15.29 1.26 o -5 7 1 104.40 96.05 3.56 o -4 7 1 56.45 55.79 3.03 o -3 7 1 0.07 0.37 0.69 o -2 7 1 456.00 463.12 14.26 o -1 7 1 7.67 5.84 1.04 o 0 7 1 540.31 582.56 17.75 o 1 7 1 3.08 2.09 0.71 o 2 7 1 52.97 47.67 3.02 o 3 7 1 64.70 76.37 6.91 o 4 7 1 64.65 79.06 10.86 o 5 7 1 0.35 0.56 1.11 o 6 7 1 2.19 1.81 1.03 o 7 7 1 0.10 0.19 0.88 o 8 7 1 3.31 5.11 1.12 o 9 7 1 21.29 21.53 1.88 o -7 8 1 0.24 0.68 0.83 o -6 8 1 0.00 -0.29 0.76 o -5 8 1 79.18 79.02 3.17 o -4 8 1 6.94 5.55 1.07 o -3 8 1 1.03 1.31 0.86 o -2 8 1 1.13 2.45 0.94 o -1 8 1 82.31 72.89 3.75 o 0 8 1 0.55 0.55 0.93 o 1 8 1 0.30 -0.47 0.74 o 2 8 1 0.20 -0.16 1.01 o 3 8 1 139.46 173.24 27.27 o 4 8 1 0.00 0.97 1.17 o 5 8 1 0.07 0.31 1.15 o 6 8 1 13.98 18.49 2.17 o 7 8 1 31.08 34.51 5.29 o -2 9 1 1.21 0.78 0.97 o -1 9 1 0.41 -0.13 1.00 o 0 9 1 3.83 3.42 1.33 o 1 9 1 6.90 10.34 3.07 o 2 9 1 12.56 15.23 1.96 o -14 0 2 7.03 3.78 1.86 o -13 0 2 100.56 110.56 6.17 o -12 0 2 47.47 52.88 3.68 o -11 0 2 5.93 5.12 1.51 o -10 0 2 2.60 3.03 1.24 o -9 0 2 187.91 206.16 9.54 o -8 0 2 0.99 -0.11 0.84 o -7 0 2 27.31 25.71 1.34 o -6 0 2 0.05 0.17 0.38 o -5 0 2 377.57 296.00 10.25 o -4 0 2 2.39 0.99 0.32 o -3 0 2 1182.48 1141.22 38.46 o -2 0 2 39217.20 33882.34 1138.91 o -1 0 2 348.78 278.08 9.52 o 0 0 2 732.08 692.70 20.55 o 1 0 2 144.60 166.76 5.78 o 2 0 2 16.09 20.21 0.99 o 3 0 2 35.49 31.93 1.56 o 4 0 2 344.68 326.31 11.26 o 5 0 2 175.54 195.82 6.89 o 6 0 2 806.54 830.75 28.24 o 7 0 2 266.15 266.91 9.38 o 8 0 2 120.81 145.55 5.37 o 9 0 2 327.13 319.95 11.30 o 10 0 2 87.09 90.33 5.47 o 11 0 2 11.25 10.33 1.77 o 12 0 2 17.06 10.90 2.53 o 13 0 2 103.72 99.20 7.74 o 14 0 2 0.00 1.56 2.01 o -14 1 2 92.66 104.49 5.03 o -13 1 2 27.21 31.32 2.43 o -12 1 2 2.01 2.17 1.14 o -11 1 2 56.08 64.14 2.80 o -10 1 2 72.55 79.11 3.10 o -9 1 2 34.73 30.90 1.36 o -8 1 2 27.03 25.06 1.28 o -7 1 2 53.31 53.94 2.41 o -6 1 2 73.18 66.99 2.11 o -5 1 2 108.56 111.37 2.88 o -4 1 2 29.76 29.12 0.92 o -3 1 2 820.33 760.40 18.15 o -2 1 2 966.07 920.47 21.96 o -1 1 2 6440.36 6386.31 141.73 o 0 1 2 21.92 17.99 0.71 o 1 1 2 1348.32 1184.72 28.36 o 2 1 2 185.97 190.92 5.12 o 3 1 2 103.03 98.08 2.76 o 4 1 2 24.60 25.42 0.84 o 5 1 2 226.64 290.12 7.11 o 6 1 2 305.15 298.22 7.35 o 7 1 2 155.13 148.53 3.84 o 8 1 2 16.31 15.97 0.84 o 9 1 2 3.79 4.33 0.61 o 10 1 2 815.59 766.83 22.86 o 11 1 2 5.91 5.74 1.15 o 12 1 2 37.41 38.78 2.40 o 13 1 2 5.77 3.29 1.50 o 14 1 2 0.74 0.12 1.74 o -14 2 2 16.11 18.06 2.16 o -13 2 2 89.66 98.07 4.72 o -12 2 2 0.22 -0.02 1.07 o -11 2 2 81.50 92.25 4.26 o -10 2 2 13.89 11.81 1.38 o -9 2 2 27.24 30.01 1.39 o -8 2 2 7.49 9.49 1.16 o -7 2 2 356.17 327.16 8.97 o -6 2 2 99.74 103.72 3.09 o -5 2 2 0.23 0.92 0.26 o -4 2 2 1067.94 994.30 23.78 o -3 2 2 4.46 6.50 0.41 o -2 2 2 968.44 1019.07 28.15 o -1 2 2 1.74 3.46 0.34 o 0 2 2 2147.43 2229.62 52.88 o 1 2 2 90.85 81.83 3.00 o 2 2 2 1119.21 1166.94 30.26 o 3 2 2 1177.32 1251.66 29.89 o 4 2 2 147.36 139.66 3.55 o 5 2 2 0.32 0.81 0.25 o 6 2 2 248.26 248.96 6.19 o 7 2 2 294.90 277.66 7.51 o 8 2 2 140.60 142.16 4.68 o 9 2 2 69.77 59.90 2.38 o 10 2 2 3.54 2.68 0.70 o 11 2 2 249.45 235.84 7.58 o 12 2 2 4.34 5.43 1.39 o 13 2 2 1.25 1.67 1.15 o 14 2 2 1.90 2.63 1.66 o -13 3 2 25.97 27.39 2.86 o -12 3 2 22.14 20.70 1.99 o -11 3 2 11.07 12.16 1.35 o -10 3 2 15.34 13.92 1.35 o -9 3 2 61.19 60.80 2.49 o -8 3 2 54.79 53.49 2.21 o -7 3 2 44.51 50.46 2.08 o -6 3 2 79.45 79.64 2.85 o -5 3 2 239.72 224.65 7.07 o -4 3 2 937.07 951.04 25.07 o -3 3 2 6.81 6.69 0.81 o -2 3 2 17.41 18.22 0.80 o -1 3 2 168.97 194.88 5.36 o 0 3 2 761.57 884.54 21.19 o 1 3 2 8.59 7.49 0.42 o 2 3 2 120.32 145.31 3.45 o 3 3 2 913.66 1027.06 24.64 o 4 3 2 156.47 160.98 4.11 o 5 3 2 484.05 471.24 12.70 o 6 3 2 5.12 9.36 0.66 o 7 3 2 14.71 17.81 1.14 o 8 3 2 410.47 393.01 11.99 o 9 3 2 214.45 200.12 6.48 o 10 3 2 317.74 285.11 9.00 o 11 3 2 3.83 2.62 0.80 o 12 3 2 6.71 7.61 1.04 o 13 3 2 15.57 16.33 1.81 o -13 4 2 20.33 21.72 2.69 o -12 4 2 3.95 2.20 1.07 o -11 4 2 18.30 20.47 1.48 o -10 4 2 7.28 5.70 1.21 o -9 4 2 80.96 80.81 3.13 o -8 4 2 1.13 0.90 0.62 o -7 4 2 159.49 144.59 4.87 o -6 4 2 42.63 43.79 1.91 o -5 4 2 303.82 282.81 8.89 o -4 4 2 76.82 83.08 2.97 o -3 4 2 13.35 18.24 0.90 o -2 4 2 624.88 687.18 18.20 o -1 4 2 5.51 5.14 0.53 o 0 4 2 499.70 528.49 12.82 o 1 4 2 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