#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218486.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_2218486_Fobs loop_ _publ_author_name 'Zhao, Qing-Jie' 'Liu, Zheng' 'Zheng, Jin' 'Shen, Jing-Shan' _publ_section_title ; 4-Acetyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o969 _journal_volume 64 _journal_year 2008 _space_group_IT_number 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.8251 _cell_length_b 10.8251 _cell_length_c 9.4569 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file om2218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070517A in P4(3)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 86.85 _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, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' 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 1 0 4273.97 4142.11 25.97 o -1 2 0 1310.41 1342.61 7.19 o 0 2 0 963.62 866.45 5.52 o 1 2 0 7543.16 7956.17 73.00 o 2 2 0 5650.40 5722.50 36.37 o -2 3 0 1231.08 1161.38 6.30 o -1 3 0 27.46 22.72 0.44 o 0 3 0 23.77 19.09 0.37 o 1 3 0 1308.76 1345.17 7.26 o 2 3 0 513.68 504.38 3.13 o 3 3 0 557.85 619.90 4.81 o -3 4 0 0.03 0.33 0.17 o -2 4 0 5.60 4.73 0.33 o -1 4 0 108.92 107.27 1.11 o 0 4 0 215.27 206.36 1.66 o 1 4 0 329.58 306.32 2.24 o 2 4 0 6.37 4.90 0.30 o 3 4 0 256.35 234.93 1.78 o 4 4 0 769.52 767.68 4.35 o -4 5 0 118.25 119.23 1.26 o -3 5 0 391.86 456.51 3.02 o -2 5 0 1377.50 1386.82 8.93 o -1 5 0 88.00 76.06 0.96 o 0 5 0 299.15 290.13 2.26 o 1 5 0 115.22 99.09 1.17 o 2 5 0 369.25 366.69 2.66 o 3 5 0 118.43 159.03 1.46 o 4 5 0 184.06 182.48 1.67 o 5 5 0 47.37 43.32 0.79 o -5 6 0 9.38 9.95 0.56 o -4 6 0 13.83 11.86 0.56 o -3 6 0 238.11 238.29 2.90 o -2 6 0 225.69 240.29 2.22 o -1 6 0 0.77 0.52 0.12 o 0 6 0 1.32 1.52 0.22 o 1 6 0 154.32 145.91 1.58 o 2 6 0 615.34 629.29 4.27 o 3 6 0 65.03 63.92 0.92 o 4 6 0 0.57 0.34 0.23 o 5 6 0 21.91 20.88 0.72 o 6 6 0 58.60 53.11 1.42 o -6 7 0 10.21 9.27 0.71 o -5 7 0 21.15 23.85 0.83 o -4 7 0 42.63 41.67 1.24 o -3 7 0 112.15 104.47 2.98 o -2 7 0 13.28 16.99 0.78 o -1 7 0 221.68 255.15 3.24 o 0 7 0 15.42 14.49 0.70 o 1 7 0 1.04 0.32 0.21 o 2 7 0 88.68 77.93 1.44 o 3 7 0 16.95 19.55 0.93 o 4 7 0 125.15 123.89 2.35 o 5 7 0 19.22 23.80 1.00 o 6 7 0 53.91 49.10 2.22 o 7 7 0 24.10 26.65 1.46 o -7 8 0 1.11 0.55 0.60 o -6 8 0 22.77 19.54 1.03 o -5 8 0 1.03 0.97 0.57 o -4 8 0 13.60 15.52 1.22 o -3 8 0 7.14 5.98 1.24 o -2 8 0 46.99 46.18 1.32 o -1 8 0 15.08 17.20 0.90 o 0 8 0 6.35 4.00 0.77 o 1 8 0 19.62 23.87 1.40 o 2 8 0 150.40 150.55 2.45 o 3 8 0 32.87 38.74 1.03 o 4 8 0 49.73 51.84 1.20 o 5 8 0 6.99 7.45 0.74 o 6 8 0 21.83 21.83 1.09 o 7 8 0 0.13 -0.63 0.42 o 8 8 0 0.12 0.86 1.01 o -8 9 0 0.22 -0.48 0.60 o -7 9 0 0.05 1.29 0.67 o -6 9 0 0.15 0.54 0.63 o -5 9 0 1.84 1.60 0.52 o -4 9 0 10.45 11.66 0.89 o -3 9 0 11.04 12.50 0.89 o -2 9 0 23.63 23.40 1.08 o -1 9 0 43.21 42.04 1.62 o 0 9 0 79.40 77.07 1.77 o 1 9 0 0.15 1.67 0.48 o 2 9 0 14.92 18.24 1.22 o 3 9 0 51.98 53.63 2.36 o 4 9 0 3.33 3.65 0.99 o 5 9 0 24.55 24.75 1.50 o 6 9 0 0.01 -0.40 0.42 o 7 9 0 0.80 0.04 0.70 o 8 9 0 0.42 0.27 0.65 o 9 9 0 0.00 0.21 0.77 o -8 10 0 1.03 0.92 0.80 o -7 10 0 11.71 13.26 1.65 o -6 10 0 0.79 0.74 0.85 o -5 10 0 19.47 20.23 1.28 o -4 10 0 0.55 0.93 0.46 o -3 10 0 13.56 16.38 1.05 o -2 10 0 0.71 0.11 0.46 o -1 10 0 50.90 55.31 1.64 o 0 10 0 18.02 20.67 1.39 o 1 10 0 212.94 213.27 4.79 o 2 10 0 31.80 31.13 1.67 o 3 10 0 5.17 5.32 0.74 o 4 10 0 11.25 9.23 1.13 o 5 10 0 0.19 0.37 0.62 o 6 10 0 0.04 -0.23 0.60 o 7 10 0 9.06 7.84 1.64 o 8 10 0 7.36 3.94 1.48 o -6 11 0 6.10 4.49 1.01 o -5 11 0 12.10 14.79 1.28 o -4 11 0 6.35 4.51 0.78 o -3 11 0 5.65 4.89 0.79 o -2 11 0 14.53 15.47 1.09 o -1 11 0 6.23 6.32 1.61 o 0 11 0 83.70 87.09 2.76 o 1 11 0 14.08 19.38 2.10 o 2 11 0 40.42 44.75 2.24 o 3 11 0 2.44 1.64 1.00 o 4 11 0 0.39 0.14 0.62 o 5 11 0 0.35 0.70 0.69 o 6 11 0 5.28 9.03 1.32 o -4 12 0 0.01 0.47 0.57 o -3 12 0 1.77 1.56 0.78 o -2 12 0 17.68 21.88 1.70 o -1 12 0 2.29 4.24 0.92 o 0 12 0 2.59 1.67 1.10 o 1 12 0 38.76 43.34 1.74 o 2 12 0 18.77 16.47 1.24 o 3 12 0 1.47 3.05 0.75 o 4 12 0 0.00 0.72 0.77 o 0 1 1 1017.43 955.83 4.92 o 1 1 1 338.44 313.14 1.79 o -1 2 1 526.59 506.09 2.33 o 0 2 1 1131.81 1008.07 3.69 o 1 2 1 4470.84 4555.32 17.18 o 2 2 1 2559.45 2547.87 9.33 o -2 3 1 44.38 46.87 0.65 o -1 3 1 85.07 85.28 0.70 o 0 3 1 2630.03 2507.94 8.68 o 1 3 1 1842.72 1810.78 6.41 o 2 3 1 1798.34 1944.27 6.88 o 3 3 1 422.63 437.31 1.98 o -3 4 1 115.79 114.50 0.79 o -2 4 1 310.24 332.91 1.80 o -1 4 1 134.10 129.14 0.91 o 0 4 1 103.76 115.77 0.72 o 1 4 1 577.24 546.99 2.59 o 2 4 1 288.19 285.30 1.46 o 3 4 1 324.50 344.42 1.73 o 4 4 1 858.83 946.78 3.67 o -4 5 1 1.31 1.24 0.16 o -3 5 1 360.93 354.37 1.89 o -2 5 1 179.83 221.29 1.52 o -1 5 1 175.76 173.18 1.05 o 0 5 1 363.16 353.49 1.71 o 1 5 1 345.87 320.85 1.94 o 2 5 1 193.40 207.33 1.30 o 3 5 1 202.62 225.31 1.36 o 4 5 1 5.87 6.10 0.24 o 5 5 1 32.64 32.10 0.62 o -5 6 1 1.30 1.01 0.22 o -4 6 1 85.55 78.34 0.93 o -3 6 1 362.17 349.65 1.93 o -2 6 1 406.90 410.34 2.26 o -1 6 1 28.91 29.67 0.50 o 0 6 1 40.20 26.10 0.38 o 1 6 1 34.76 40.41 0.48 o 2 6 1 328.09 356.51 2.02 o 3 6 1 139.48 147.12 1.20 o 4 6 1 2.27 2.33 0.21 o 5 6 1 91.40 103.90 1.02 o 6 6 1 72.39 79.24 1.36 o -6 7 1 12.71 10.36 0.56 o -5 7 1 96.41 100.23 1.27 o -4 7 1 101.07 110.52 1.29 o -3 7 1 77.78 74.76 1.13 o -2 7 1 43.71 45.51 0.95 o -1 7 1 83.63 75.03 1.08 o 0 7 1 11.03 11.93 0.42 o 1 7 1 3.27 3.70 0.31 o 2 7 1 17.45 17.73 0.49 o 3 7 1 48.61 44.09 0.76 o 4 7 1 74.03 82.16 1.01 o 5 7 1 121.78 122.77 1.40 o 6 7 1 16.97 14.15 0.63 o 7 7 1 5.65 4.47 0.62 o -7 8 1 21.79 19.65 1.54 o -6 8 1 14.98 14.88 0.76 o -5 8 1 58.77 54.01 1.21 o -4 8 1 1.09 0.90 0.29 o -3 8 1 12.17 12.04 0.59 o -2 8 1 31.28 39.39 0.87 o -1 8 1 63.46 66.58 1.10 o 0 8 1 111.10 112.85 1.30 o 1 8 1 48.99 43.77 1.01 o 2 8 1 211.99 204.17 1.96 o 3 8 1 104.48 96.16 1.32 o 4 8 1 145.55 154.92 1.49 o 5 8 1 80.61 79.56 1.32 o 6 8 1 11.10 8.16 0.56 o 7 8 1 14.40 16.24 0.74 o 8 8 1 15.62 15.94 0.98 o -8 9 1 10.24 9.04 0.86 o -7 9 1 2.69 3.80 0.64 o -6 9 1 11.71 12.03 1.06 o -5 9 1 28.07 30.86 1.12 o -4 9 1 68.18 65.84 1.25 o -3 9 1 0.77 1.18 0.32 o -2 9 1 40.51 41.57 0.97 o -1 9 1 10.11 11.79 0.59 o 0 9 1 30.79 28.51 0.80 o 1 9 1 122.02 125.44 1.84 o 2 9 1 14.69 16.27 0.76 o 3 9 1 82.41 81.22 1.84 o 4 9 1 5.53 4.16 0.52 o 5 9 1 1.94 1.27 0.39 o 6 9 1 4.13 2.26 0.46 o 7 9 1 20.18 20.96 0.86 o 8 9 1 6.51 5.81 0.73 o 9 9 1 0.06 0.70 0.54 o -8 10 1 4.91 4.39 0.74 o -7 10 1 5.42 6.51 0.76 o -6 10 1 1.86 1.97 0.48 o -5 10 1 7.18 8.98 0.75 o -4 10 1 13.35 12.65 0.69 o -3 10 1 17.86 17.73 0.77 o -2 10 1 32.98 32.07 0.93 o -1 10 1 8.54 10.44 0.63 o 0 10 1 99.83 100.29 1.56 o 1 10 1 65.90 62.36 1.39 o 2 10 1 64.63 64.07 1.43 o 3 10 1 48.67 53.64 1.20 o 4 10 1 16.12 14.80 0.82 o 5 10 1 14.36 12.36 0.99 o 6 10 1 11.75 11.94 0.94 o 7 10 1 1.97 1.46 0.67 o 8 10 1 5.60 6.88 1.71 o -6 11 1 2.53 3.94 0.68 o -5 11 1 4.49 4.56 0.56 o -4 11 1 0.86 1.14 0.42 o -3 11 1 19.30 19.65 0.85 o -2 11 1 0.23 0.48 0.43 o -1 11 1 20.93 22.67 1.17 o 0 11 1 107.56 115.11 1.98 o 1 11 1 14.34 13.20 0.90 o 2 11 1 27.54 27.94 1.05 o 3 11 1 5.07 3.80 0.50 o 4 11 1 3.08 2.38 0.60 o 5 11 1 10.17 9.09 0.89 o 6 11 1 4.59 4.05 1.14 o -4 12 1 9.65 10.04 0.82 o -3 12 1 0.71 -0.12 0.42 o -2 12 1 25.51 24.72 1.10 o -1 12 1 36.78 35.44 1.37 o 0 12 1 13.64 15.04 1.04 o 1 12 1 17.66 18.13 1.05 o 2 12 1 14.19 17.97 0.89 o 3 12 1 12.86 15.79 0.97 o 4 12 1 8.37 9.20 0.93 o 0 1 2 873.37 823.14 3.81 o 1 1 2 950.13 998.14 4.21 o -1 2 2 1461.71 1444.16 5.48 o 0 2 2 2696.31 2589.61 11.54 o 1 2 2 3310.02 3361.97 11.79 o 2 2 2 2646.91 2696.98 9.92 o -2 3 2 204.54 180.37 1.03 o -1 3 2 508.83 509.69 2.30 o 0 3 2 2265.98 2169.35 7.90 o 1 3 2 620.50 631.73 2.42 o 2 3 2 235.50 264.02 1.39 o 3 3 2 562.82 531.99 2.54 o -3 4 2 222.65 233.16 1.31 o -2 4 2 899.94 910.27 3.91 o -1 4 2 1173.65 1177.21 4.86 o 0 4 2 548.67 569.08 2.28 o 1 4 2 539.16 583.12 2.44 o 2 4 2 979.54 1004.58 3.97 o 3 4 2 311.48 366.10 1.87 o 4 4 2 405.78 453.59 2.24 o -4 5 2 168.87 174.15 1.30 o -3 5 2 72.50 76.03 0.76 o -2 5 2 141.17 165.14 1.15 o -1 5 2 245.22 220.20 1.23 o 0 5 2 138.34 160.31 0.97 o 1 5 2 437.69 412.77 1.84 o 2 5 2 393.66 407.00 2.19 o 3 5 2 291.95 313.02 1.80 o 4 5 2 98.94 107.33 1.07 o 5 5 2 9.09 9.75 0.42 o -5 6 2 1.20 1.31 0.22 o -4 6 2 34.43 30.50 0.69 o -3 6 2 223.81 244.79 1.58 o -2 6 2 2.80 2.77 0.19 o -1 6 2 62.66 65.60 0.78 o 0 6 2 44.62 58.04 0.59 o 1 6 2 101.62 105.14 0.87 o 2 6 2 11.07 10.84 0.39 o 3 6 2 149.30 162.27 1.40 o 4 6 2 201.11 190.60 1.48 o 5 6 2 60.93 56.65 0.83 o 6 6 2 127.37 131.27 1.47 o -6 7 2 20.73 18.73 0.69 o -5 7 2 41.74 36.64 0.81 o -4 7 2 115.22 112.11 1.33 o -3 7 2 25.51 21.68 0.62 o -2 7 2 0.63 0.56 0.23 o -1 7 2 138.17 137.33 1.23 o 0 7 2 53.53 57.77 0.86 o 1 7 2 207.12 186.21 1.76 o 2 7 2 85.81 91.12 1.14 o 3 7 2 5.03 5.17 0.34 o 4 7 2 54.93 60.64 0.93 o 5 7 2 12.86 12.89 0.53 o 6 7 2 12.20 13.58 0.64 o 7 7 2 23.12 22.09 0.88 o -7 8 2 62.41 64.73 1.64 o -6 8 2 20.34 20.85 0.85 o -5 8 2 19.53 18.22 0.71 o -4 8 2 4.75 5.34 0.46 o -3 8 2 16.52 15.94 0.63 o -2 8 2 156.02 155.01 1.59 o -1 8 2 78.63 87.04 1.16 o 0 8 2 130.34 130.67 1.58 o 1 8 2 35.73 36.32 0.82 o 2 8 2 66.24 59.41 1.05 o 3 8 2 135.63 133.05 1.60 o 4 8 2 13.47 14.36 0.68 o 5 8 2 12.45 10.26 0.71 o 6 8 2 31.79 29.42 0.88 o 7 8 2 7.59 4.85 0.56 o 8 8 2 19.31 20.26 1.12 o -8 9 2 17.31 16.67 1.48 o -7 9 2 15.31 14.22 1.02 o -6 9 2 12.44 11.42 0.75 o -5 9 2 3.62 3.47 0.44 o -4 9 2 36.52 30.70 0.89 o -3 9 2 36.90 38.46 1.38 o -2 9 2 133.80 122.87 2.86 o -1 9 2 49.22 50.24 1.44 o 0 9 2 42.75 40.63 1.15 o 1 9 2 12.25 10.72 0.65 o 2 9 2 2.81 3.09 0.56 o 3 9 2 21.73 23.13 0.85 o 4 9 2 15.94 15.44 0.75 o 5 9 2 3.11 2.66 0.47 o 6 9 2 20.97 24.86 0.98 o 7 9 2 9.05 8.11 0.78 o 8 9 2 20.48 21.86 1.16 o -7 10 2 21.21 19.35 1.12 o -6 10 2 20.91 21.07 0.98 o -5 10 2 8.53 6.24 0.57 o -4 10 2 3.81 3.57 0.47 o -3 10 2 22.28 22.80 0.83 o -2 10 2 116.28 109.58 1.87 o -1 10 2 16.89 19.42 0.89 o 0 10 2 1.20 0.74 0.37 o 1 10 2 34.61 35.66 1.08 o 2 10 2 12.87 13.82 0.78 o 3 10 2 0.36 -0.33 0.35 o 4 10 2 8.48 6.91 0.70 o 5 10 2 23.22 21.08 1.44 o 6 10 2 14.78 17.29 1.22 o 7 10 2 17.83 22.79 2.34 o -6 11 2 1.58 1.71 0.51 o -5 11 2 2.73 1.61 0.46 o -4 11 2 5.91 5.67 0.64 o -3 11 2 21.52 19.92 0.98 o -2 11 2 17.63 18.80 0.94 o -1 11 2 15.62 15.67 0.87 o 0 11 2 15.97 13.10 0.93 o 1 11 2 38.15 41.54 1.24 o 2 11 2 10.37 10.43 1.00 o 3 11 2 6.82 5.18 0.70 o 4 11 2 4.86 6.53 0.76 o 5 11 2 6.43 7.70 0.81 o 6 11 2 1.79 1.63 0.61 o -4 12 2 3.99 4.35 0.63 o -3 12 2 0.35 0.67 0.51 o -2 12 2 42.22 43.19 1.62 o -1 12 2 18.73 18.46 1.01 o 0 12 2 1.67 2.47 0.59 o 1 12 2 1.47 1.89 0.68 o 2 12 2 1.03 1.35 0.52 o 3 12 2 0.36 0.95 0.48 o 4 12 2 0.98 0.11 0.50 o 0 1 3 160.37 152.36 1.66 o 1 1 3 385.55 401.55 2.23 o -1 2 3 1933.78 1926.17 7.80 o 0 2 3 12.26 11.82 0.33 o 1 2 3 2090.40 2076.81 7.77 o 2 2 3 1427.64 1424.12 5.68 o -2 3 3 99.23 109.34 1.53 o -1 3 3 95.82 88.20 0.75 o 0 3 3 243.14 268.65 1.66 o 1 3 3 178.13 169.64 1.21 o 2 3 3 388.61 384.63 2.20 o 3 3 3 20.28 17.92 0.39 o -3 4 3 872.29 848.09 3.85 o -2 4 3 24.10 21.56 0.40 o -1 4 3 216.18 208.96 1.29 o 0 4 3 531.32 588.50 2.88 o 1 4 3 77.92 79.49 0.69 o 2 4 3 1485.91 1539.99 5.46 o 3 4 3 1029.59 993.29 4.11 o 4 4 3 773.98 748.45 3.35 o -4 5 3 19.42 15.94 0.61 o -3 5 3 99.36 92.72 1.23 o -2 5 3 27.70 34.23 0.83 o -1 5 3 115.51 125.38 0.90 o 0 5 3 100.71 128.02 0.94 o 1 5 3 220.37 243.50 1.34 o 2 5 3 91.26 86.83 0.80 o 3 5 3 81.17 88.39 0.87 o 4 5 3 101.65 99.70 0.96 o 5 5 3 32.14 32.29 0.75 o -5 6 3 14.13 12.72 0.44 o -4 6 3 25.55 29.02 0.62 o -3 6 3 22.48 26.90 0.57 o -2 6 3 106.93 93.66 0.92 o -1 6 3 77.43 93.77 0.98 o 0 6 3 46.03 57.25 1.20 o 1 6 3 174.71 168.51 1.32 o 2 6 3 301.50 278.34 1.85 o 3 6 3 244.90 251.79 1.78 o 4 6 3 24.68 23.68 0.54 o 5 6 3 262.81 266.45 2.11 o 6 6 3 19.80 15.74 0.59 o -6 7 3 65.93 64.02 1.21 o -5 7 3 0.95 0.47 0.26 o -4 7 3 26.88 26.97 0.70 o -3 7 3 165.92 168.39 1.50 o -2 7 3 154.44 149.15 1.36 o -1 7 3 51.05 47.98 0.88 o 0 7 3 58.18 63.88 0.99 o 1 7 3 33.36 30.77 0.65 o 2 7 3 38.13 44.58 0.79 o 3 7 3 39.96 39.10 0.70 o 4 7 3 187.31 177.23 2.20 o 5 7 3 42.62 43.85 0.96 o 6 7 3 54.93 57.83 1.50 o 7 7 3 20.08 20.21 0.88 o -7 8 3 3.59 3.25 0.58 o -6 8 3 59.59 63.12 1.53 o -5 8 3 45.10 46.12 1.06 o -4 8 3 19.00 17.82 0.70 o -3 8 3 30.41 27.25 0.79 o -2 8 3 4.23 2.66 0.45 o -1 8 3 58.48 56.39 1.07 o 0 8 3 139.93 129.98 1.78 o 1 8 3 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