#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/44/2204491.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_2204491_Fobs loop_ _publ_author_name 'Dey, Archan' 'Banerjee, Rahul' _publ_section_title ; (4-Ethynylphenyl)methoxymethanimine ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2117 _journal_page_last o2118 _journal_volume 60 _journal_year 2004 _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 94.512 _cell_angle_gamma 90.000 _cell_length_a 3.9367 _cell_length_b 20.4607 _cell_length_c 10.0799 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8102 _[local]_cod_data_source_file fl6119Isup2.hkl _[local]_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 169.39 _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 1 0 0 37.45 10.93 0.56 o 2 0 0 6.00 5.38 0.53 o 3 0 0 6.06 7.08 0.66 o 4 0 0 18.99 19.41 1.65 o 1 1 0 2120.07 2111.35 12.63 o 2 1 0 0.01 1.21 0.27 o 3 1 0 9.92 12.75 0.65 o 4 1 0 58.85 57.85 1.59 o 0 2 0 4.66 8.87 0.36 o 1 2 0 1008.59 1011.14 6.26 o 2 2 0 17.71 13.29 0.48 o 3 2 0 28.15 28.55 0.86 o 4 2 0 0.03 -0.51 0.51 o 1 3 0 1953.35 1914.28 12.20 o 2 3 0 398.92 402.86 3.22 o 3 3 0 79.13 82.13 1.28 o 4 3 0 1.09 0.96 0.60 o 0 4 0 7213.72 6989.82 71.59 o 1 4 0 109.26 117.55 1.22 o 2 4 0 27.62 28.90 0.68 o 3 4 0 11.36 11.64 0.61 o 4 4 0 2.14 2.74 0.82 o 1 5 0 2021.28 2135.24 13.62 o 2 5 0 1.25 4.55 0.37 o 3 5 0 151.34 162.19 2.17 o 4 5 0 84.57 82.03 2.32 o 0 6 0 731.47 887.30 8.85 o 1 6 0 43.45 52.22 0.77 o 2 6 0 88.20 96.79 1.27 o 3 6 0 18.27 18.04 0.84 o 4 6 0 3.61 5.04 0.92 o 1 7 0 108.38 109.68 1.27 o 2 7 0 1.71 2.48 0.42 o 3 7 0 67.06 64.87 1.68 o 4 7 0 6.89 10.38 1.13 o 0 8 0 2089.56 2050.21 19.76 o 1 8 0 2.30 1.22 0.31 o 2 8 0 160.11 164.61 1.80 o 3 8 0 58.23 53.02 1.54 o 4 8 0 1.63 1.74 0.77 o 1 9 0 696.72 757.66 5.40 o 2 9 0 485.32 533.70 4.55 o 3 9 0 1.69 2.79 0.70 o 4 9 0 9.08 11.06 1.18 o 0 10 0 1701.80 1919.57 18.81 o 1 10 0 92.71 77.41 1.18 o 2 10 0 205.64 201.58 4.85 o 3 10 0 32.34 35.70 1.40 o 4 10 0 0.08 1.60 0.71 o 1 11 0 230.40 245.35 2.43 o 2 11 0 22.51 24.87 1.12 o 3 11 0 54.70 55.25 1.76 o 4 11 0 53.20 60.15 2.78 o 0 12 0 4.20 8.18 0.74 o 1 12 0 365.34 403.85 3.58 o 2 12 0 0.00 0.37 0.58 o 3 12 0 40.67 38.92 1.54 o 4 12 0 3.07 2.49 1.06 o 1 13 0 626.20 605.82 5.42 o 2 13 0 132.78 134.02 3.73 o 3 13 0 30.58 29.86 1.42 o 4 13 0 0.47 -0.73 1.18 o 0 14 0 452.80 487.81 8.75 o 1 14 0 255.93 248.85 3.23 o 2 14 0 10.17 10.27 1.08 o 3 14 0 14.46 17.40 1.33 o 4 14 0 6.81 6.95 1.57 o 1 15 0 125.21 126.40 2.94 o 2 15 0 198.92 195.96 3.45 o 3 15 0 21.08 18.32 1.38 o 0 16 0 3.80 4.89 0.86 o 1 16 0 261.71 261.93 8.34 o 2 16 0 186.52 182.86 3.39 o 3 16 0 70.63 72.00 2.32 o 1 17 0 804.01 813.79 10.01 o 2 17 0 39.24 38.79 1.72 o 3 17 0 0.46 0.38 1.00 o 0 18 0 15.02 15.06 1.92 o 1 18 0 330.56 342.35 4.85 o 2 18 0 40.88 44.53 1.86 o 3 18 0 0.72 1.22 0.89 o 1 19 0 12.02 11.08 1.32 o 2 19 0 120.64 115.48 2.86 o 3 19 0 2.11 3.51 1.02 o 0 20 0 72.11 78.53 5.92 o 1 20 0 74.24 67.61 2.51 o 2 20 0 54.34 54.46 2.12 o 1 21 0 51.19 45.53 2.21 o 2 21 0 16.17 15.27 1.41 o 0 22 0 118.50 112.75 7.39 o 1 22 0 6.69 9.22 1.72 o 2 22 0 1.00 3.48 0.97 o 1 23 0 2.81 0.76 1.32 o 0 24 0 61.65 71.92 6.60 o 1 24 0 20.07 22.85 3.27 o -4 1 1 19.84 19.99 1.30 o -3 1 1 16.76 14.09 0.60 o -2 1 1 115.44 103.85 1.13 o -1 1 1 15.81 25.45 0.46 o 0 1 1 1390.66 1300.22 8.25 o 1 1 1 927.55 892.89 5.37 o 2 1 1 1674.09 1699.66 11.24 o 3 1 1 28.00 33.71 0.94 o 4 1 1 0.06 0.05 0.51 o -4 2 1 8.78 7.36 0.89 o -3 2 1 4.78 6.87 0.52 o -2 2 1 196.46 181.60 1.68 o -1 2 1 480.93 472.70 3.32 o 0 2 1 102.03 64.46 0.56 o 1 2 1 28693.70 26852.71 339.92 o 2 2 1 287.47 314.15 2.33 o 3 2 1 57.27 53.31 0.98 o 4 2 1 4.11 5.40 1.13 o -4 3 1 8.00 6.62 0.88 o -3 3 1 263.01 263.29 2.67 o -2 3 1 215.10 238.43 2.19 o -1 3 1 76.48 87.49 1.08 o 0 3 1 992.70 863.23 5.95 o 1 3 1 716.01 688.57 4.23 o 2 3 1 111.05 99.09 1.09 o 3 3 1 9.28 6.51 0.50 o 4 3 1 32.52 33.39 1.71 o -4 4 1 11.43 9.09 1.09 o -3 4 1 10.84 10.67 0.68 o -2 4 1 44.72 45.36 0.89 o -1 4 1 309.81 261.95 2.41 o 0 4 1 1977.33 2027.62 13.59 o 1 4 1 519.34 609.24 4.24 o 2 4 1 6.29 9.83 0.49 o 3 4 1 25.59 27.79 0.83 o 4 4 1 15.23 15.18 1.21 o -4 5 1 17.11 15.99 1.46 o -3 5 1 18.45 18.48 0.82 o -2 5 1 334.28 343.54 4.00 o -1 5 1 303.43 271.73 2.54 o 0 5 1 222.62 217.93 1.74 o 1 5 1 74.40 61.76 0.82 o 2 5 1 160.48 155.17 1.68 o 3 5 1 25.22 27.22 0.88 o 4 5 1 22.57 21.53 1.38 o -4 6 1 0.09 0.68 0.70 o -3 6 1 0.01 0.54 0.51 o -2 6 1 242.10 254.52 2.28 o -1 6 1 9.99 15.94 0.59 o 0 6 1 305.82 296.29 2.27 o 1 6 1 37.69 14.92 0.44 o 2 6 1 38.59 32.56 0.97 o 3 6 1 165.22 163.34 2.64 o 4 6 1 17.06 16.24 1.29 o -4 7 1 9.00 6.27 0.97 o -3 7 1 151.47 154.71 2.34 o -2 7 1 171.71 183.02 1.99 o -1 7 1 833.38 922.34 7.21 o 0 7 1 1434.91 1490.65 10.28 o 1 7 1 298.57 295.37 2.52 o 2 7 1 1199.17 1249.39 8.61 o 3 7 1 151.95 157.23 2.73 o 4 7 1 4.51 5.09 1.44 o -4 8 1 0.35 -0.11 0.70 o -3 8 1 42.55 42.72 1.44 o -2 8 1 8.74 7.40 0.62 o -1 8 1 744.05 825.39 6.18 o 0 8 1 151.13 121.92 1.38 o 1 8 1 780.87 891.02 6.51 o 2 8 1 0.05 0.52 0.39 o 3 8 1 34.29 30.29 1.29 o 4 8 1 16.91 19.24 1.65 o -4 9 1 11.22 12.18 1.24 o -3 9 1 39.90 36.55 1.44 o -2 9 1 50.81 55.31 1.19 o -1 9 1 47.39 48.67 1.00 o 0 9 1 718.02 772.98 5.77 o 1 9 1 117.51 111.44 1.33 o 2 9 1 43.65 48.10 1.20 o 3 9 1 5.14 5.02 0.81 o 4 9 1 57.65 57.59 2.43 o -4 10 1 23.20 23.31 1.53 o -3 10 1 8.27 7.73 0.86 o -2 10 1 179.41 180.88 4.32 o -1 10 1 7.73 7.28 0.42 o 0 10 1 50.03 56.80 0.99 o 1 10 1 302.20 303.31 5.13 o 2 10 1 182.14 181.82 3.25 o 3 10 1 50.88 49.08 1.61 o 4 10 1 30.53 28.97 2.07 o -4 11 1 1.13 1.37 0.75 o -3 11 1 1.44 0.56 0.65 o -2 11 1 41.42 39.67 1.23 o -1 11 1 394.64 450.86 3.62 o 0 11 1 76.31 87.82 1.28 o 1 11 1 112.25 110.99 1.64 o 2 11 1 58.54 47.03 1.58 o 3 11 1 223.50 228.85 4.71 o 4 11 1 9.71 12.00 1.70 o -4 12 1 2.02 3.68 0.92 o -3 12 1 17.47 17.29 1.51 o -2 12 1 21.51 21.83 1.18 o -1 12 1 303.10 334.69 3.21 o 0 12 1 15.85 18.00 0.67 o 1 12 1 554.84 599.32 5.32 o 2 12 1 110.93 113.04 2.43 o 3 12 1 1.01 0.71 0.77 o 4 12 1 20.11 23.39 2.65 o -4 13 1 5.13 7.28 1.09 o -3 13 1 57.78 56.27 1.76 o -2 13 1 12.86 12.69 1.60 o -1 13 1 0.02 0.46 0.49 o 0 13 1 140.52 166.26 1.99 o 1 13 1 17.42 14.69 1.26 o 2 13 1 310.71 306.64 4.39 o 3 13 1 48.68 52.44 2.00 o 4 13 1 35.25 32.53 2.45 o -4 14 1 0.65 2.81 0.86 o -3 14 1 1.01 0.09 0.95 o -2 14 1 70.79 67.77 1.83 o -1 14 1 18.78 14.19 0.82 o 0 14 1 574.20 641.87 5.63 o 1 14 1 5.79 5.74 0.77 o 2 14 1 112.32 115.13 2.59 o 3 14 1 93.75 87.97 2.46 o -3 15 1 25.65 23.51 1.51 o -2 15 1 52.13 52.25 1.64 o -1 15 1 1.09 1.30 0.66 o 0 15 1 811.25 820.98 6.57 o 1 15 1 35.20 34.62 1.46 o 2 15 1 734.64 732.58 8.29 o 3 15 1 6.86 6.85 1.08 o -3 16 1 4.49 5.96 1.03 o -2 16 1 6.88 8.51 1.08 o -1 16 1 143.11 144.28 2.49 o 0 16 1 594.56 621.24 5.77 o 1 16 1 169.66 176.40 3.18 o 2 16 1 228.14 233.74 3.93 o 3 16 1 4.24 4.37 0.97 o -3 17 1 32.26 38.09 2.08 o -2 17 1 22.22 22.35 1.43 o -1 17 1 342.55 330.73 5.63 o 0 17 1 11.41 12.75 0.88 o 1 17 1 36.62 37.87 2.90 o 2 17 1 13.06 13.92 1.25 o 3 17 1 104.01 107.24 2.86 o -3 18 1 4.11 3.04 1.13 o -2 18 1 75.67 77.27 2.30 o -1 18 1 173.54 175.45 3.25 o 0 18 1 198.53 198.84 3.94 o 1 18 1 33.06 32.66 1.73 o 2 18 1 109.96 101.09 2.69 o 3 18 1 77.25 80.99 4.11 o -3 19 1 0.19 -0.87 0.87 o -2 19 1 3.32 6.50 1.03 o -1 19 1 44.74 45.48 2.90 o 0 19 1 449.99 456.26 15.07 o 1 19 1 5.18 8.37 1.07 o 2 19 1 204.40 179.49 3.59 o 3 19 1 20.35 15.41 1.49 o -2 20 1 16.94 16.98 1.41 o -1 20 1 59.88 63.35 2.46 o 0 20 1 111.61 114.43 3.66 o 1 20 1 4.40 3.67 0.93 o 2 20 1 6.53 7.96 1.31 o -2 21 1 0.00 -0.82 0.82 o -1 21 1 46.20 46.86 2.25 o 0 21 1 1.44 2.25 1.34 o 1 21 1 6.51 11.29 1.63 o 2 21 1 39.12 39.91 2.27 o -2 22 1 18.52 20.69 1.86 o -1 22 1 15.17 15.36 2.02 o 0 22 1 29.32 27.42 3.25 o 1 22 1 0.29 -0.60 1.29 o 2 22 1 56.92 57.34 2.24 o -1 23 1 18.93 17.01 2.88 o 0 23 1 0.45 1.19 3.44 o 1 23 1 0.39 0.93 1.73 o -1 24 1 3.57 6.40 2.63 o 0 24 1 40.70 44.59 3.94 o 1 24 1 205.39 198.75 5.43 o 0 25 1 8.33 13.66 2.87 o -4 0 2 237.93 230.94 6.24 o -3 0 2 57.50 58.21 2.14 o -2 0 2 62.59 57.54 1.15 o -1 0 2 2872.72 2843.81 35.95 o 0 0 2 825.82 867.72 8.51 o 1 0 2 61.64 77.87 1.31 o 2 0 2 8433.06 9579.45 73.08 o 3 0 2 619.89 614.50 6.85 o 4 0 2 108.17 114.01 2.32 o -4 1 2 0.51 0.55 0.78 o -3 1 2 24.18 27.02 1.23 o -2 1 2 301.19 290.13 2.32 o -1 1 2 1.34 8.08 0.47 o 0 1 2 8.59 3.61 0.41 o 1 1 2 1332.06 1308.27 8.16 o 2 1 2 0.03 0.81 0.31 o 3 1 2 138.58 126.55 1.82 o 4 1 2 1.12 1.08 0.50 o -4 2 2 1.30 0.05 0.71 o -3 2 2 47.74 45.37 1.27 o -2 2 2 0.11 -0.27 0.27 o -1 2 2 4.33 4.78 0.31 o 0 2 2 307.73 287.04 2.12 o 1 2 2 250.31 262.86 2.12 o 2 2 2 466.35 484.44 3.32 o 3 2 2 11.84 10.53 0.61 o 4 2 2 5.53 9.54 0.75 o -4 3 2 32.28 32.70 1.46 o -3 3 2 80.39 78.30 2.34 o -2 3 2 34.48 36.93 0.85 o -1 3 2 183.96 168.38 1.52 o 0 3 2 50.86 39.33 0.62 o 1 3 2 16.60 8.77 0.33 o 2 3 2 360.60 333.27 2.36 o 3 3 2 189.52 193.01 2.79 o 4 3 2 3.58 4.67 0.61 o -4 4 2 71.78 69.53 1.94 o -3 4 2 2.68 2.59 0.66 o -2 4 2 1.54 0.11 0.31 o -1 4 2 0.91 1.94 0.28 o 0 4 2 306.39 311.41 2.21 o 1 4 2 3.08 0.42 0.20 o 2 4 2 1879.44 2073.31 12.24 o 3 4 2 6.33 8.05 0.59 o 4 4 2 6.03 5.38 0.73 o -4 5 2 11.98 12.16 1.12 o -3 5 2 3.95 3.03 0.67 o -2 5 2 535.24 551.00 4.22 o -1 5 2 101.05 140.16 1.54 o 0 5 2 3118.23 3288.74 20.63 o 1 5 2 138.41 115.26 1.54 o 2 5 2 566.93 545.15 3.97 o 3 5 2 254.77 250.29 2.94 o 4 5 2 43.45 37.68 1.68 o -4 6 2 5.60 5.89 1.47 o -3 6 2 44.89 45.99 1.47 o -2 6 2 156.79 149.05 1.85 o -1 6 2 39.75 42.08 0.93 o 0 6 2 32.21 51.57 0.80 o 1 6 2 68.47 78.78 1.34 o 2 6 2 353.83 386.38 3.16 o 3 6 2 0.29 0.71 0.51 o 4 6 2 5.29 4.26 1.05 o -4 7 2 37.48 35.35 1.97 o -3 7 2 48.60 47.31 1.51 o -2 7 2 77.44 71.90 1.29 o -1 7 2 531.76 560.35 4.76 o 0 7 2 159.79 136.57 1.46 o 1 7 2 440.77 444.62 4.36 o 2 7 2 13.83 10.35 0.72 o 3 7 2 26.84 24.70 1.48 o 4 7 2 3.77 4.83 0.97 o -4 8 2 10.46 10.35 1.33 o -3 8 2 34.73 30.34 1.77 o -2 8 2 0.96 1.55 0.54 o -1 8 2 1138.03 1219.58 9.42 o 0 8 2 0.01 0.78 0.28 o 1 8 2 4.81 6.59 0.57 o 2 8 2 20.84 18.01 0.90 o 3 8 2 180.41 172.04 3.12 o 4 8 2 89.80 90.33 2.51 o -4 9 2 4.16 4.80 0.99 o -3 9 2 0.14 -0.02 0.55 o -2 9 2 211.46 221.82 2.69 o -1 9 2 27.94 28.55 1.02 o 0 9 2 818.74 984.84 6.74 o 1 9 2 601.01 598.67 6.45 o 2 9 2 0.12 -0.07 0.52 o 3 9 2 86.02 82.80 2.77 o 4 9 2 147.47 142.42 3.19 o -4 10 2 5.99 9.18 1.12 o -3 10 2 8.49 8.48 1.00 o -2 10 2 18.07 19.60 1.11 o -1 10 2 7.42 3.59 0.55 o 0 10 2 1145.74 1271.24 8.57 o 1 10 2 34.78 26.62 0.73 o 2 10 2 60.76 63.47 1.96 o 3 10 2 103.39 107.47 2.53 o 4 10 2 0.68 0.62 0.84 o -4 11 2 168.35 178.19 3.76 o -3 11 2 1.91 1.32 0.68 o -2 11 2 21.07 19.57 0.96 o -1 11 2 2.60 5.28 0.53 o 0 11 2 24.78 22.35 0.70 o 1 11 2 417.51 454.49 5.98 o 2 11 2 1.34 2.24 0.78 o 3 11 2 196.66 186.25 3.60 o 4 11 2 7.44 9.60 1.24 o -4 12 2 10.90 9.40 1.18 o -3 12 2 12.04 16.05 1.23 o -2 12 2 0.55 0.35 0.62 o -1 12 2 215.25 230.61 2.53 o 0 12 2 1.42 0.89 0.38 o 1 12 2 173.15 190.52 2.73 o 2 12 2 39.57 34.12 1.56 o 3 12 2 45.58 40.79 2.13 o 4 12 2 9.69 13.07 1.78 o -4 13 2 0.80 1.07 0.80 o -3 13 2 14.31 15.41 1.42 o -2 13 2 59.21 60.14 1.74 o -1 13 2 78.67 73.87 1.40 o 0 13 2 0.04 0.49 0.55 o 1 13 2 3.90 2.40 0.68 o 2 13 2 125.72 115.52 2.56 o 3 13 2 211.08 204.88 3.75 o 4 13 2 2.53 2.93 1.16 o -4 14 2 17.55 21.11 1.61 o -3 14 2 0.06 0.02 0.80 o -2 14 2 25.68 22.44 1.09 o -1 14 2 0.41 1.11 0.53 o 0 14 2 12.17 14.49 0.83 o 1 14 2 129.29 131.59 3.39 o 2 14 2 201.03 211.50 3.61 o 3 14 2 116.04 114.43 2.81 o -3 15 2 1.04 0.88 1.34 o -2 15 2 72.49 66.15 2.13 o -1 15 2 5.89 6.98 0.75 o 0 15 2 18.07 15.48 0.86 o 1 15 2 27.34 23.51 1.19 o 2 15 2 77.32 72.75 2.13 o 3 15 2 84.72 77.96 2.41 o -3 16 2 40.96 41.27 2.09 o -2 16 2 3.32 3.09 0.77 o -1 16 2 40.01 33.30 1.31 o 0 16 2 45.08 41.85 1.43 o 1 16 2 289.58 289.54 4.27 o 2 16 2 9.69 7.97 1.21 o 3 16 2 57.63 49.45 2.73 o -3 17 2 101.29 108.74 3.86 o -2 17 2 52.29 55.37 1.74 o -1 17 2 11.83 13.59 0.99 o 0 17 2 23.86 25.04 1.47 o 1 17 2 700.61 723.63 8.52 o 2 17 2 0.51 1.00 0.80 o 3 17 2 314.31 310.34 5.13 o -3 18 2 93.98 97.26 3.02 o -2 18 2 3.58 4.53 0.93 o -1 18 2 55.71 53.90 1.87 o 0 18 2 281.79 282.76 5.82 o 1 18 2 286.95 296.42 4.50 o 2 18 2 122.53 122.35 2.95 o 3 18 2 16.50 20.10 1.59 o -3 19 2 0.01 1.60 1.07 o -2 19 2 97.23 100.99 2.64 o -1 19 2 32.82 34.63 1.92 o 0 19 2 253.06 244.69 4.57 o 1 19 2 25.85 22.80 1.92 o 2 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