#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016191.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_2016191_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 106.740 _cell_angle_gamma 90.000 _cell_length_a 12.1211 _cell_length_b 7.5078 _cell_length_c 7.9542 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file gd3127IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.82 _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 0 362.56 324.37 2.63 o 3 0 0 581.10 596.78 3.85 o 4 0 0 14.83 10.07 0.24 o 5 0 0 17.55 19.09 0.36 o 6 0 0 4.73 8.89 0.27 o 7 0 0 55.95 64.76 0.86 o 8 0 0 102.37 110.80 1.59 o 9 0 0 219.37 229.43 2.66 o 10 0 0 207.58 203.18 2.57 o 11 0 0 0.01 -0.41 0.40 o 12 0 0 0.17 0.27 0.26 o 13 0 0 8.55 9.19 0.63 o 14 0 0 18.64 21.16 0.93 o 1 1 0 4012.94 4084.41 59.58 o 2 1 0 106.55 93.42 0.68 o 3 1 0 670.05 611.00 3.07 o 4 1 0 481.65 516.49 2.70 o 5 1 0 1.46 0.68 0.10 o 6 1 0 71.35 78.79 0.72 o 7 1 0 107.80 117.56 0.97 o 8 1 0 427.45 438.96 2.61 o 9 1 0 0.77 1.31 0.23 o 10 1 0 3.31 2.90 0.25 o 11 1 0 208.71 206.92 1.98 o 12 1 0 30.52 30.63 0.70 o 13 1 0 24.15 25.28 0.78 o 0 2 0 706.55 706.51 5.65 o 1 2 0 361.21 399.00 2.09 o 2 2 0 1946.41 1974.95 9.87 o 3 2 0 47.70 38.76 0.40 o 4 2 0 1786.02 1928.13 12.63 o 5 2 0 221.56 234.56 1.49 o 6 2 0 109.90 110.08 0.99 o 7 2 0 58.87 47.07 0.58 o 8 2 0 48.94 48.18 0.63 o 9 2 0 3.09 3.05 0.21 o 10 2 0 93.76 86.39 1.09 o 11 2 0 7.29 7.91 0.52 o 12 2 0 22.84 22.69 0.77 o 13 2 0 9.91 11.36 0.57 o 1 3 0 0.00 0.48 0.07 o 2 3 0 1236.81 1347.21 8.32 o 3 3 0 254.48 288.67 1.97 o 4 3 0 32.61 47.93 0.49 o 5 3 0 538.73 531.75 3.31 o 6 3 0 62.71 63.71 0.68 o 7 3 0 11.24 10.38 0.30 o 8 3 0 0.22 0.18 0.13 o 9 3 0 27.87 29.23 0.79 o 10 3 0 160.08 164.34 1.64 o 11 3 0 201.22 192.10 2.97 o 12 3 0 2.29 2.22 0.34 o 13 3 0 3.59 3.65 0.41 o 0 4 0 500.48 495.63 4.39 o 1 4 0 11.65 10.06 0.24 o 2 4 0 531.00 517.84 2.85 o 3 4 0 609.17 597.20 3.25 o 4 4 0 112.82 124.55 0.98 o 5 4 0 86.51 84.33 0.91 o 6 4 0 20.56 24.79 0.60 o 7 4 0 76.08 70.86 1.08 o 8 4 0 10.67 7.16 0.39 o 9 4 0 4.60 3.87 0.33 o 10 4 0 32.76 32.83 0.82 o 11 4 0 3.46 3.97 0.32 o 12 4 0 5.53 4.60 0.42 o 1 5 0 35.96 36.78 0.58 o 2 5 0 92.90 87.52 0.82 o 3 5 0 0.53 0.38 0.11 o 4 5 0 51.71 50.37 0.85 o 5 5 0 194.92 187.79 2.15 o 6 5 0 2.26 2.33 0.39 o 7 5 0 160.41 156.45 1.82 o 8 5 0 84.90 78.59 1.26 o 9 5 0 29.20 26.78 0.76 o 10 5 0 0.79 0.99 0.26 o 11 5 0 3.31 2.96 0.36 o 0 6 0 411.60 419.22 13.12 o 1 6 0 381.51 349.69 2.26 o 2 6 0 0.45 0.65 0.16 o 3 6 0 67.17 58.40 0.82 o 4 6 0 271.54 257.33 2.45 o 5 6 0 0.14 0.02 0.20 o 6 6 0 255.79 224.49 2.33 o 7 6 0 20.77 23.62 0.70 o 8 6 0 1.24 0.77 0.23 o 9 6 0 1.10 0.19 0.21 o 10 6 0 9.15 8.37 0.52 o 1 7 0 21.78 19.56 0.52 o 2 7 0 51.85 50.87 0.82 o 3 7 0 0.16 -0.17 0.17 o 4 7 0 23.73 26.98 0.72 o 5 7 0 12.90 13.11 0.54 o 6 7 0 0.28 0.13 0.26 o 7 7 0 10.46 9.28 0.65 o 8 7 0 12.25 12.01 1.33 o 0 8 0 79.23 78.66 1.55 o 1 8 0 3.42 4.37 0.37 o 2 8 0 1.05 2.82 0.65 o 3 8 0 12.49 13.17 0.78 o 4 8 0 1.58 2.31 0.41 o 5 8 0 8.66 7.30 0.60 o 6 8 0 1.68 1.47 0.39 o 1 9 0 8.01 6.58 0.90 o 2 9 0 2.99 2.59 0.73 o -14 1 1 1.66 2.34 0.36 o -13 1 1 0.42 0.34 0.44 o -12 1 1 5.53 5.11 0.39 o -11 1 1 59.16 57.68 0.89 o -10 1 1 165.43 166.96 1.57 o -9 1 1 36.59 36.11 0.54 o -8 1 1 30.43 39.02 0.53 o -7 1 1 9.76 9.14 0.22 o -6 1 1 1159.26 1166.07 5.88 o -5 1 1 518.63 513.61 2.48 o -4 1 1 1226.56 1217.00 6.76 o -3 1 1 957.98 963.77 4.70 o -2 1 1 349.24 324.30 1.88 o -1 1 1 1026.30 969.03 6.20 o 0 1 1 6.90 12.28 0.21 o 1 1 1 0.00 0.10 0.06 o 2 1 1 695.14 733.02 4.09 o 3 1 1 212.85 215.05 1.41 o 4 1 1 380.38 419.00 2.29 o 5 1 1 456.25 465.57 2.89 o 6 1 1 160.01 170.76 1.23 o 7 1 1 246.45 254.54 1.69 o 8 1 1 1.09 1.25 0.16 o 9 1 1 23.68 26.12 0.57 o 10 1 1 24.48 26.93 0.90 o 11 1 1 52.86 53.78 0.91 o 12 1 1 26.25 27.25 0.69 o 13 1 1 1.30 0.93 0.28 o -14 2 1 12.76 14.63 0.77 o -13 2 1 0.11 -0.08 0.47 o -12 2 1 7.40 6.84 0.44 o -11 2 1 59.07 52.55 1.02 o -10 2 1 4.86 4.56 0.29 o -9 2 1 277.06 265.25 1.84 o -8 2 1 26.61 25.61 0.44 o -7 2 1 71.53 57.75 0.64 o -6 2 1 271.02 309.98 1.67 o -5 2 1 208.08 234.88 1.31 o -4 2 1 147.80 181.03 1.03 o -3 2 1 588.25 616.90 3.50 o -2 2 1 4.69 2.42 0.13 o -1 2 1 565.69 545.32 5.54 o 0 2 1 120.37 120.12 1.21 o 1 2 1 86.07 85.74 0.61 o 2 2 1 407.27 408.52 2.18 o 3 2 1 45.04 45.20 0.52 o 4 2 1 141.17 149.35 1.06 o 5 2 1 159.14 154.63 1.13 o 6 2 1 42.82 43.54 0.56 o 7 2 1 136.74 138.23 1.15 o 8 2 1 36.60 38.54 0.65 o 9 2 1 5.83 4.98 0.27 o 10 2 1 99.68 100.89 1.23 o 11 2 1 8.06 8.45 0.40 o 12 2 1 12.30 11.85 0.55 o 13 2 1 0.91 0.64 0.40 o -13 3 1 0.18 -0.03 0.23 o -12 3 1 0.30 0.07 0.32 o -11 3 1 15.62 13.08 0.74 o -10 3 1 3.49 5.05 0.32 o -9 3 1 0.34 0.88 0.27 o -8 3 1 6.53 8.35 0.33 o -7 3 1 0.27 0.04 0.12 o -6 3 1 5.21 5.21 0.21 o -5 3 1 139.25 150.15 0.97 o -4 3 1 13.95 11.77 0.23 o -3 3 1 56.53 56.64 0.56 o -2 3 1 75.88 85.87 0.74 o -1 3 1 196.18 192.08 1.37 o 0 3 1 35.03 38.86 0.48 o 1 3 1 137.16 141.48 0.96 o 2 3 1 138.81 139.77 0.96 o 3 3 1 39.89 42.98 0.46 o 4 3 1 11.27 9.95 0.22 o 5 3 1 12.88 12.99 0.39 o 6 3 1 91.93 96.07 1.01 o 7 3 1 20.21 19.62 0.46 o 8 3 1 3.37 3.25 0.22 o 9 3 1 1.68 1.08 0.18 o 10 3 1 2.83 2.35 0.37 o 11 3 1 1.17 1.58 0.30 o 12 3 1 5.78 5.47 0.43 o -12 4 1 0.03 0.02 0.19 o -11 4 1 11.43 11.51 0.46 o -10 4 1 5.50 3.67 0.29 o -9 4 1 78.59 79.94 1.51 o -8 4 1 251.85 248.55 2.28 o -7 4 1 0.74 0.48 0.23 o -6 4 1 10.70 10.84 0.42 o -5 4 1 108.14 116.87 1.11 o -4 4 1 39.04 29.77 0.50 o -3 4 1 0.00 2.26 0.32 o -2 4 1 43.65 55.29 0.57 o -1 4 1 10.08 10.33 0.25 o 0 4 1 178.29 198.28 1.51 o 1 4 1 298.53 344.83 2.03 o 2 4 1 13.21 13.99 0.28 o 3 4 1 33.41 37.45 0.53 o 4 4 1 14.84 18.59 0.41 o 5 4 1 40.41 39.36 0.61 o 6 4 1 38.16 39.79 1.01 o 7 4 1 26.05 26.28 0.56 o 8 4 1 4.91 5.35 0.51 o 9 4 1 109.18 110.55 1.51 o 10 4 1 39.01 39.50 0.91 o 11 4 1 2.30 1.88 0.40 o 12 4 1 3.13 1.95 0.43 o -12 5 1 4.17 4.02 0.42 o -11 5 1 17.58 21.46 0.74 o 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45.32 41.05 0.98 o -9 0 2 330.94 294.01 2.47 o -8 0 2 612.89 686.82 4.79 o -7 0 2 462.50 478.31 3.56 o -6 0 2 23.11 28.79 0.49 o -5 0 2 17.19 21.07 0.44 o -4 0 2 52.38 53.00 0.61 o -3 0 2 13.76 7.18 0.21 o -2 0 2 399.47 435.46 3.23 o -1 0 2 2078.93 2065.11 18.07 o 0 0 2 83.74 84.09 1.00 o 1 0 2 30211.76 29600.70 392.91 o 2 0 2 586.83 606.32 5.12 o 3 0 2 11.07 4.42 0.20 o 4 0 2 269.52 219.61 4.58 o 5 0 2 11.73 9.12 0.30 o 6 0 2 21.75 19.87 0.44 o 7 0 2 27.55 37.53 0.89 o 8 0 2 108.41 111.17 1.70 o 9 0 2 3.30 4.23 0.46 o 10 0 2 61.64 61.30 1.35 o 11 0 2 79.90 82.75 2.09 o 12 0 2 5.66 5.67 0.55 o -14 1 2 5.93 4.98 0.61 o -13 1 2 0.08 -0.01 0.21 o -12 1 2 41.32 39.90 1.01 o -11 1 2 52.55 48.23 1.12 o -10 1 2 455.70 439.14 2.72 o -9 1 2 1.41 1.44 0.16 o -8 1 2 21.33 16.61 0.31 o -7 1 2 466.02 468.76 2.40 o -6 1 2 80.35 114.54 0.80 o -5 1 2 52.35 67.86 0.54 o -4 1 2 2.46 4.65 0.13 o -3 1 2 271.01 284.93 1.59 o -2 1 2 987.50 929.65 4.70 o -1 1 2 172.85 157.15 1.10 o 0 1 2 5925.96 5941.00 45.68 o 1 1 2 652.13 662.78 3.36 o 2 1 2 289.52 266.23 1.52 o 3 1 2 0.54 0.28 0.07 o 4 1 2 7.94 13.36 0.29 o 5 1 2 115.28 111.90 0.79 o 6 1 2 1.60 0.38 0.11 o 7 1 2 2.71 2.06 0.17 o 8 1 2 23.87 21.91 0.52 o 9 1 2 147.80 147.31 1.50 o 10 1 2 7.34 6.49 0.35 o 11 1 2 12.06 13.09 0.67 o 12 1 2 44.44 44.18 0.89 o -14 2 2 0.65 0.80 0.29 o -13 2 2 0.01 0.03 0.21 o -12 2 2 42.81 44.64 0.96 o -11 2 2 125.57 116.22 1.33 o -10 2 2 3.61 2.78 0.24 o -9 2 2 7.81 4.57 0.27 o -8 2 2 4.75 5.68 0.27 o -7 2 2 20.60 16.37 0.29 o -6 2 2 290.78 249.14 1.42 o -5 2 2 236.94 233.99 1.77 o -4 2 2 350.42 379.88 2.13 o -3 2 2 1499.34 1580.24 7.71 o -2 2 2 147.18 145.04 1.04 o -1 2 2 1250.45 1201.95 8.13 o 0 2 2 142.33 146.96 1.26 o 1 2 2 236.99 281.04 1.59 o 2 2 2 198.56 206.64 1.49 o 3 2 2 488.51 467.20 2.54 o 4 2 2 4.47 2.13 0.12 o 5 2 2 391.19 391.02 2.61 o 6 2 2 31.56 31.36 0.49 o 7 2 2 28.89 28.22 0.49 o 8 2 2 0.24 0.23 0.13 o 9 2 2 22.33 25.49 0.59 o 10 2 2 2.74 3.09 0.51 o 11 2 2 87.70 89.13 1.65 o 12 2 2 9.04 9.26 0.46 o -13 3 2 5.66 4.97 0.42 o -12 3 2 3.92 4.73 0.56 o -11 3 2 0.20 0.22 0.17 o -10 3 2 367.70 337.19 2.63 o -9 3 2 298.88 306.16 2.39 o -8 3 2 93.49 96.84 1.09 o -7 3 2 1.25 0.51 0.14 o -6 3 2 91.62 77.27 0.76 o -5 3 2 59.74 63.05 0.65 o -4 3 2 1064.03 1103.17 5.56 o -3 3 2 344.21 391.06 2.55 o -2 3 2 0.35 -0.17 0.11 o -1 3 2 336.44 367.28 3.83 o 0 3 2 126.09 126.33 0.88 o 1 3 2 1.10 1.43 0.11 o 2 3 2 52.28 53.08 0.53 o 3 3 2 717.64 700.96 3.69 o 4 3 2 245.47 242.91 1.80 o 5 3 2 6.48 6.09 0.26 o 6 3 2 124.85 128.25 1.31 o 7 3 2 20.14 19.13 0.47 o 8 3 2 2.08 1.85 0.22 o 9 3 2 7.10 6.72 0.34 o 10 3 2 0.00 -0.10 0.19 o 11 3 2 35.16 37.73 2.42 o 12 3 2 54.68 52.84 2.13 o -13 4 2 0.00 0.00 0.26 o -12 4 2 0.90 0.85 0.25 o -11 4 2 30.48 28.09 0.68 o -10 4 2 31.65 32.86 0.83 o -9 4 2 6.63 6.24 0.34 o -8 4 2 67.73 58.14 0.86 o -7 4 2 4.18 6.52 0.31 o -6 4 2 35.61 36.66 0.61 o -5 4 2 11.63 17.49 0.62 o -4 4 2 34.49 33.96 0.57 o -3 4 2 30.63 37.18 0.58 o -2 4 2 726.44 731.18 6.24 o 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