#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221876.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_2221876_Fobs loop_ _publ_author_name 'Chen, Mei-Mei' 'Gao, Yu-Xing' 'Wang, Hai-Yan' 'Han, Da-Xiong' 'Zhao, Yu-Fen' _publ_section_title ; N-Benzyl-2-propynamide ; _journal_coeditor_code ZL2187 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1115 _journal_volume 65 _journal_year 2009 _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 101.637 _cell_angle_gamma 90.000 _cell_length_a 9.4955 _cell_length_b 10.7034 _cell_length_c 8.9120 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file zl2187Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 81.98 _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 3 0 0 581.48 678.13 22.33 o 4 0 0 1334.85 1711.84 54.67 o 5 0 0 33.73 65.30 5.81 o 6 0 0 1029.78 1295.57 42.91 o 7 0 0 4.76 8.49 1.02 o 8 0 0 176.61 232.54 20.75 o 9 0 0 1.27 3.01 1.05 o 10 0 0 0.11 -0.28 0.49 o 11 0 0 47.62 61.74 6.23 o 1 1 0 1293.22 1650.52 51.17 o 2 1 0 5804.14 6893.44 120.46 o 3 1 0 20.70 30.09 1.28 o 4 1 0 1280.44 1551.23 35.19 o 5 1 0 45.69 41.17 1.68 o 6 1 0 292.16 365.67 7.92 o 7 1 0 80.55 86.59 4.41 o 8 1 0 21.25 22.93 1.62 o 9 1 0 127.50 169.13 7.35 o 10 1 0 21.08 30.53 2.75 o 11 1 0 2.59 4.76 0.94 o 0 2 0 701.23 885.07 19.69 o 1 2 0 1127.12 1569.50 46.93 o 2 2 0 1088.10 1360.18 41.37 o 3 2 0 1330.21 1600.68 45.32 o 4 2 0 144.94 178.60 5.11 o 5 2 0 133.46 175.83 5.92 o 6 2 0 0.88 1.24 0.27 o 7 2 0 17.31 21.30 1.70 o 8 2 0 108.35 150.50 6.56 o 9 2 0 9.01 10.98 0.89 o 10 2 0 15.17 22.44 1.70 o 1 3 0 2.46 7.53 0.35 o 2 3 0 805.13 1074.24 41.39 o 3 3 0 2.46 2.32 0.18 o 4 3 0 19.35 26.72 1.34 o 5 3 0 90.23 116.51 4.09 o 6 3 0 195.10 265.85 9.87 o 7 3 0 40.01 47.52 2.86 o 8 3 0 9.03 11.37 0.94 o 9 3 0 37.83 49.30 4.26 o 10 3 0 3.60 4.42 0.82 o 0 4 0 234.01 344.85 8.64 o 1 4 0 321.75 459.71 12.55 o 2 4 0 52.16 54.70 1.47 o 3 4 0 0.58 0.67 0.16 o 4 4 0 140.27 167.10 4.46 o 5 4 0 160.12 191.77 9.56 o 6 4 0 42.41 47.15 2.76 o 7 4 0 38.32 51.23 3.42 o 8 4 0 26.81 33.14 2.42 o 9 4 0 1.14 2.83 0.49 o 10 4 0 3.14 3.00 0.47 o 1 5 0 190.02 245.73 7.29 o 2 5 0 103.38 151.60 6.23 o 3 5 0 116.84 183.93 8.36 o 4 5 0 79.57 97.80 5.94 o 5 5 0 52.18 69.85 4.86 o 7 5 0 115.92 161.34 19.18 o 8 5 0 110.42 161.24 13.32 o 9 5 0 14.50 17.87 1.64 o 10 5 0 0.85 0.81 0.39 o 0 6 0 259.56 326.56 13.68 o 1 6 0 82.57 126.14 4.18 o 2 6 0 147.05 176.52 7.12 o 3 6 0 808.67 1111.98 42.07 o 4 6 0 5.17 8.31 0.71 o 5 6 0 24.36 33.23 3.09 o 6 6 0 31.21 37.30 2.16 o 7 6 0 273.03 350.93 40.91 o 8 6 0 24.73 23.44 1.80 o 9 6 0 74.72 94.04 7.28 o 1 7 0 52.64 57.13 1.62 o 2 7 0 581.67 763.97 20.65 o 3 7 0 121.71 159.09 4.57 o 4 7 0 10.69 13.48 1.03 o 5 7 0 8.71 14.65 1.12 o 6 7 0 262.35 368.88 16.24 o 7 7 0 10.70 16.29 1.28 o 8 7 0 24.64 41.63 3.89 o 9 7 0 95.03 118.25 11.56 o 1 8 0 0.33 0.91 0.21 o 2 8 0 1.70 1.50 0.30 o 3 8 0 6.72 9.52 0.71 o 4 8 0 0.85 1.06 0.31 o 5 8 0 0.21 1.34 0.35 o 6 8 0 36.08 57.57 4.74 o 7 8 0 25.25 28.17 2.77 o 8 8 0 38.06 47.53 6.12 o 1 9 0 79.03 106.77 4.78 o 2 9 0 0.00 0.99 0.25 o 3 9 0 6.20 9.27 0.85 o 4 9 0 1.30 2.41 0.46 o 5 9 0 27.74 32.17 1.78 o 6 9 0 3.76 6.34 1.43 o 7 9 0 5.70 7.77 1.19 o 0 10 0 23.86 31.41 2.82 o 1 10 0 6.85 9.72 0.71 o 2 10 0 79.71 112.30 6.41 o 3 10 0 0.48 2.59 0.42 o 4 10 0 4.94 6.57 0.90 o 5 10 0 0.09 2.42 0.52 o 6 10 0 2.52 5.24 0.85 o 1 11 0 26.53 31.80 1.51 o 2 11 0 2.14 5.12 0.82 o 3 11 0 1.04 1.21 0.38 o 4 11 0 10.60 14.96 1.27 o 5 11 0 0.09 0.41 0.47 o 0 12 0 8.40 10.15 1.75 o 1 12 0 38.66 42.70 4.34 o 2 12 0 2.59 5.81 1.04 o 3 12 0 4.78 9.48 1.80 o -11 1 1 1.01 1.93 0.64 o -10 1 1 13.22 12.17 1.47 o -9 1 1 16.11 14.89 1.07 o -8 1 1 1.18 2.97 0.62 o -7 1 1 110.34 97.97 2.47 o -6 1 1 3.42 5.97 0.42 o -5 1 1 62.54 56.62 1.80 o -4 1 1 351.10 344.47 8.00 o -3 1 1 194.59 197.01 3.52 o -2 1 1 77.19 79.88 1.41 o -1 1 1 676.42 607.74 7.95 o 0 1 1 110.26 85.90 1.35 o 1 1 1 536.61 499.38 9.52 o 2 1 1 1267.18 1140.07 18.32 o 3 1 1 68.36 68.48 1.37 o 4 1 1 888.23 958.64 18.30 o 5 1 1 53.25 54.75 1.72 o 6 1 1 19.78 21.21 0.95 o 7 1 1 1.66 1.91 0.32 o 8 1 1 117.20 98.36 6.02 o 9 1 1 30.29 24.75 1.79 o 10 1 1 1.22 1.64 0.87 o -11 2 1 0.50 0.64 0.52 o -10 2 1 34.38 29.97 2.64 o -9 2 1 1.13 1.21 0.38 o -8 2 1 75.41 65.71 2.53 o -7 2 1 0.18 1.12 0.25 o -6 2 1 232.39 249.09 5.13 o -5 2 1 12.27 16.65 0.68 o -4 2 1 14.69 12.35 0.62 o -3 2 1 465.66 459.29 7.02 o -2 2 1 1356.01 1253.72 17.44 o -1 2 1 6504.36 6096.54 82.42 o 0 2 1 6446.02 5874.64 72.69 o 1 2 1 257.78 287.29 4.22 o 2 2 1 3207.55 3063.72 38.60 o 3 2 1 2452.37 2389.30 48.15 o 4 2 1 5.85 7.73 0.40 o 5 2 1 0.39 4.05 0.32 o 6 2 1 71.48 67.29 2.41 o 7 2 1 4.87 6.57 0.58 o 8 2 1 26.43 23.10 1.39 o 9 2 1 10.96 8.34 1.13 o 10 2 1 0.97 0.68 0.53 o -10 3 1 0.01 0.81 0.29 o -9 3 1 30.52 33.04 1.78 o -8 3 1 0.11 0.83 0.33 o -7 3 1 21.07 16.00 1.11 o -6 3 1 312.50 279.22 5.28 o -5 3 1 338.96 327.50 5.93 o -4 3 1 1117.44 1111.54 16.48 o -3 3 1 407.55 380.39 6.08 o -2 3 1 483.76 465.64 7.07 o -1 3 1 224.56 237.33 3.51 o 0 3 1 731.91 682.38 9.00 o 1 3 1 1142.20 1175.90 15.11 o 2 3 1 132.99 125.70 2.19 o 3 3 1 38.42 34.55 0.94 o 4 3 1 1456.26 1397.70 18.18 o 5 3 1 501.88 477.19 11.56 o 6 3 1 0.00 1.14 0.29 o 7 3 1 186.05 159.87 7.31 o 8 3 1 0.73 1.64 0.77 o 9 3 1 34.99 31.87 3.42 o 10 3 1 0.05 0.50 0.65 o -10 4 1 0.04 0.58 0.43 o -9 4 1 7.79 9.59 0.90 o -8 4 1 2.67 3.03 0.56 o -7 4 1 379.24 358.95 7.73 o -6 4 1 0.55 1.07 0.27 o -5 4 1 627.95 595.33 9.54 o -4 4 1 520.72 446.31 7.31 o -3 4 1 0.28 1.22 0.23 o -2 4 1 2497.48 2527.83 31.83 o -1 4 1 1232.64 1289.04 16.62 o 0 4 1 468.99 452.30 6.36 o 1 4 1 67.51 52.76 1.25 o 2 4 1 14.23 13.61 0.57 o 3 4 1 789.89 804.57 13.93 o 4 4 1 128.43 134.75 2.59 o 5 4 1 208.53 186.05 4.21 o 6 4 1 635.68 554.27 13.65 o 7 4 1 0.03 1.27 0.51 o 8 4 1 14.19 15.30 1.13 o 9 4 1 0.11 1.85 0.52 o 10 4 1 15.99 17.43 2.61 o -10 5 1 0.73 1.73 0.40 o -9 5 1 9.01 9.45 0.91 o -8 5 1 120.31 107.04 3.66 o -7 5 1 84.08 80.38 2.94 o -6 5 1 239.50 204.45 5.10 o -5 5 1 6.81 6.99 0.58 o -4 5 1 29.28 20.83 0.99 o -3 5 1 596.76 612.96 9.57 o -2 5 1 236.74 256.79 4.10 o -1 5 1 27.86 29.11 0.93 o 0 5 1 190.87 179.83 3.12 o 1 5 1 8.28 8.09 0.45 o 2 5 1 538.86 557.83 7.95 o 3 5 1 52.17 52.06 1.40 o 4 5 1 206.53 179.64 3.81 o 5 5 1 424.17 396.13 10.44 o 6 5 1 3.28 4.70 0.73 o 7 5 1 7.98 8.91 0.95 o 8 5 1 28.28 24.40 1.54 o 9 5 1 12.28 14.43 1.15 o -9 6 1 11.20 15.33 1.14 o -8 6 1 0.23 0.84 0.30 o -7 6 1 7.33 7.86 1.00 o -6 6 1 84.73 78.72 4.10 o -5 6 1 8.27 8.36 0.68 o -4 6 1 4.23 6.41 0.57 o -3 6 1 63.23 59.89 1.84 o -2 6 1 20.40 20.00 0.81 o -1 6 1 460.19 454.63 7.38 o 0 6 1 247.86 270.59 4.45 o 1 6 1 2.02 3.89 0.34 o 2 6 1 101.83 104.46 2.28 o 3 6 1 57.23 55.36 1.81 o 4 6 1 56.95 45.21 3.42 o 5 6 1 120.90 106.91 3.39 o 6 6 1 453.16 437.23 13.77 o 7 6 1 13.67 14.57 1.11 o 8 6 1 14.97 13.75 1.06 o 9 6 1 0.31 1.50 0.31 o -9 7 1 1.95 2.85 0.71 o -8 7 1 6.34 4.56 0.81 o -7 7 1 9.43 10.58 0.97 o -6 7 1 13.23 11.58 0.97 o -5 7 1 5.12 8.15 0.81 o -4 7 1 2.39 2.16 0.35 o -3 7 1 43.61 40.54 1.53 o -2 7 1 34.22 26.98 1.04 o -1 7 1 35.49 31.80 1.13 o 0 7 1 390.13 384.55 6.09 o 1 7 1 19.18 22.71 0.95 o 2 7 1 191.92 178.85 3.47 o 3 7 1 9.52 6.51 0.81 o 4 7 1 0.86 2.15 0.39 o 5 7 1 131.46 115.13 3.66 o 6 7 1 60.86 55.13 2.46 o 7 7 1 53.68 52.16 2.45 o 8 7 1 177.86 164.20 5.08 o -8 8 1 106.58 100.74 4.43 o -7 8 1 0.16 1.35 0.43 o -6 8 1 1.93 3.26 0.67 o -5 8 1 91.82 67.36 3.16 o -4 8 1 55.09 48.65 1.83 o -3 8 1 2.53 4.00 0.46 o -2 8 1 7.27 5.68 0.59 o -1 8 1 44.27 38.64 1.35 o 0 8 1 30.69 28.25 1.13 o 1 8 1 0.46 1.07 0.23 o 2 8 1 32.02 28.61 1.29 o 3 8 1 33.74 32.17 1.66 o 4 8 1 187.95 177.82 4.85 o 5 8 1 22.61 18.03 1.24 o 6 8 1 40.40 35.98 1.94 o 7 8 1 36.31 34.78 1.93 o 8 8 1 20.43 21.69 1.42 o -7 9 1 0.32 0.72 0.36 o -6 9 1 2.63 2.90 0.74 o -5 9 1 17.13 18.76 1.93 o -4 9 1 10.47 10.05 1.22 o -3 9 1 80.53 69.31 2.62 o -2 9 1 8.55 7.39 0.65 o -1 9 1 0.02 1.18 0.30 o 0 9 1 27.65 28.69 1.20 o 1 9 1 0.42 1.34 0.33 o 2 9 1 5.11 6.19 0.77 o 3 9 1 84.74 70.63 2.72 o 4 9 1 30.32 25.16 1.53 o 5 9 1 23.25 23.50 1.51 o 6 9 1 21.22 18.22 1.30 o 7 9 1 0.58 2.27 0.56 o -6 10 1 12.18 12.53 1.29 o -5 10 1 25.64 23.10 1.75 o -4 10 1 10.16 12.47 1.14 o -3 10 1 22.56 19.50 1.27 o -2 10 1 16.01 12.70 0.98 o -1 10 1 73.87 71.47 2.73 o 0 10 1 60.80 61.13 2.80 o 1 10 1 1.22 1.79 0.33 o 2 10 1 102.49 87.67 3.14 o 3 10 1 59.34 53.86 2.40 o 4 10 1 1.58 0.97 0.32 o 5 10 1 1.03 1.34 0.30 o 6 10 1 1.90 4.88 0.71 o -5 11 1 5.15 5.48 0.85 o -4 11 1 7.31 9.25 0.98 o -3 11 1 57.77 53.44 2.85 o -2 11 1 106.10 102.49 3.53 o -1 11 1 16.60 16.36 1.15 o 0 11 1 47.63 49.72 2.58 o 1 11 1 92.92 88.71 4.68 o 2 11 1 25.40 26.20 1.80 o 3 11 1 3.40 3.27 0.60 o 4 11 1 9.58 8.47 0.91 o 5 11 1 2.05 2.38 0.47 o -3 12 1 10.68 9.98 0.99 o -2 12 1 23.30 24.88 1.78 o -1 12 1 57.36 56.67 2.87 o 0 12 1 7.59 10.50 1.27 o 1 12 1 49.03 48.02 4.69 o 2 12 1 79.98 89.18 6.93 o 3 12 1 28.12 25.70 2.24 o -11 0 2 56.49 57.05 5.53 o -10 0 2 3.48 6.09 1.54 o -9 0 2 34.36 37.68 2.73 o -8 0 2 7.35 9.47 1.18 o -7 0 2 18.68 31.78 2.80 o -6 0 2 178.33 195.46 5.96 o -5 0 2 63.85 73.70 2.62 o -4 0 2 31.14 40.19 2.87 o -3 0 2 107.11 114.33 2.90 o -2 0 2 292.96 315.60 6.31 o -1 0 2 731.30 666.84 12.34 o 0 0 2 4417.62 4074.41 71.48 o 1 0 2 2681.67 2456.41 43.51 o 2 0 2 225.88 228.04 4.85 o 3 0 2 49.43 42.86 1.51 o 4 0 2 47.36 45.33 2.81 o 5 0 2 35.11 29.43 1.53 o 6 0 2 70.64 71.39 3.46 o 7 0 2 1.65 4.90 1.26 o 8 0 2 10.66 8.54 1.40 o 9 0 2 38.66 35.28 4.20 o 10 0 2 57.97 62.37 6.16 o -11 1 2 25.66 26.37 2.30 o -10 1 2 47.38 47.33 2.58 o -9 1 2 34.97 39.09 2.42 o -8 1 2 17.51 18.48 1.03 o -7 1 2 29.20 28.43 1.24 o -6 1 2 27.44 24.12 0.92 o -5 1 2 176.90 240.95 6.38 o -4 1 2 38.68 36.23 1.41 o -3 1 2 801.11 792.06 10.79 o -2 1 2 2716.03 2652.05 33.14 o -1 1 2 374.44 347.95 4.83 o 0 1 2 4317.17 3955.75 49.14 o 1 1 2 36.27 30.94 0.76 o 2 1 2 25.78 25.10 0.72 o 3 1 2 521.49 523.00 7.25 o 4 1 2 425.53 441.32 6.39 o 5 1 2 1.87 2.41 0.46 o 6 1 2 13.23 16.67 3.71 o 7 1 2 26.89 28.43 2.15 o 8 1 2 72.53 68.62 2.94 o 9 1 2 11.53 12.53 1.82 o 10 1 2 9.10 22.64 2.35 o -11 2 2 1.61 4.86 1.12 o -10 2 2 6.40 12.06 1.34 o -9 2 2 5.19 7.34 0.83 o -8 2 2 204.18 188.86 4.31 o -7 2 2 317.16 320.51 6.03 o -6 2 2 209.15 191.03 4.39 o -5 2 2 57.06 89.21 4.13 o -4 2 2 97.61 108.23 3.44 o -3 2 2 224.58 234.70 3.61 o -2 2 2 6721.42 6207.78 76.90 o -1 2 2 1918.60 1878.18 26.02 o 0 2 2 6.60 7.23 0.80 o 1 2 2 48.89 51.08 1.19 o 2 2 2 118.97 120.01 3.20 o 3 2 2 219.70 215.43 4.01 o 4 2 2 509.72 507.08 9.16 o 5 2 2 0.03 1.47 0.56 o 6 2 2 51.95 54.53 2.15 o 7 2 2 0.50 7.84 0.98 o 8 2 2 0.25 2.97 0.80 o 9 2 2 33.46 33.10 2.21 o 10 2 2 16.63 16.78 1.38 o -10 3 2 56.57 58.04 3.36 o -9 3 2 1.04 2.68 0.84 o -7 3 2 118.84 111.15 6.72 o -6 3 2 5.77 10.13 1.17 o -4 3 2 44.25 38.16 1.27 o -2 3 2 986.85 960.22 12.55 o -1 3 2 59.67 56.06 1.57 o 0 3 2 187.41 187.29 2.94 o 1 3 2 339.02 316.84 5.21 o 2 3 2 441.63 436.00 6.99 o 3 3 2 34.03 27.94 1.10 o 4 3 2 458.06 431.98 7.30 o 5 3 2 21.16 18.79 1.04 o 6 3 2 156.08 173.57 7.10 o 7 3 2 132.38 118.44 3.64 o 8 3 2 26.90 30.88 2.08 o 9 3 2 32.67 39.31 4.56 o 10 3 2 1.66 2.18 0.94 o -10 4 2 0.95 2.30 0.41 o -9 4 2 0.48 2.43 0.40 o -8 4 2 5.08 6.52 0.91 o -7 4 2 7.41 10.31 1.99 o -6 4 2 8.88 7.98 1.89 o -4 4 2 6.45 5.01 0.47 o -3 4 2 3.71 7.25 0.52 o -1 4 2 81.57 95.55 2.24 o 0 4 2 75.64 74.42 1.75 o 1 4 2 205.73 207.46 3.38 o 2 4 2 543.91 538.66 7.60 o 3 4 2 25.13 29.46 1.16 o 4 4 2 185.85 183.66 3.90 o 5 4 2 325.59 301.66 6.34 o 6 4 2 143.77 136.86 4.16 o 7 4 2 11.52 12.50 1.03 o 8 4 2 16.68 17.16 1.34 o 9 4 2 0.66 1.28 0.37 o -10 5 2 22.11 25.40 2.44 o -9 5 2 0.64 1.92 0.46 o -8 5 2 11.90 14.84 2.38 o -7 5 2 7.53 10.00 0.86 o -6 5 2 9.26 10.16 0.73 o -5 5 2 48.11 39.51 1.49 o -4 5 2 14.11 13.56 0.77 o -3 5 2 130.91 137.45 3.34 o -2 5 2 201.72 203.54 3.74 o -1 5 2 1.30 1.74 0.26 o 0 5 2 64.51 57.52 1.43 o 1 5 2 299.31 295.39 4.65 o 2 5 2 226.58 239.00 4.55 o 3 5 2 22.29 22.45 1.05 o 4 5 2 17.19 15.24 1.00 o 5 5 2 2.23 3.70 0.59 o 6 5 2 14.48 12.01 0.97 o 7 5 2 389.77 360.89 12.67 o 8 5 2 13.54 15.85 1.17 o 9 5 2 15.25 24.01 2.95 o -9 6 2 47.96 48.32 2.80 o -8 6 2 20.69 30.70 3.88 o -7 6 2 44.52 50.66 4.06 o -6 6 2 194.17 168.44 4.48 o -5 6 2 141.64 134.97 3.67 o -4 6 2 88.92 80.43 2.28 o -3 6 2 1.78 10.31 2.45 o -2 6 2 349.79 365.17 5.66 o -1 6 2 30.72 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