#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:52:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181199 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227813.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227813_Fobs loop_ _publ_author_name 'Guo, Ze-Rong' 'Li, Hua-Bo' 'Li, Fang' _publ_section_title ; 4-Methyl-3-nitrobenzaldehyde ; _journal_coeditor_code LX2167 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2420 _journal_volume 66 _journal_year 2010 _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 97.647 _cell_angle_gamma 90.000 _cell_length_a 3.9052 _cell_length_b 17.8406 _cell_length_c 11.0663 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8399 _cod_data_source_file lx2167Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50530D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.57 _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 7235.26 6865.58 222.78 o 2 0 0 62.82 59.09 1.59 o 3 0 0 18.60 17.38 0.69 o 4 0 0 3.96 1.73 1.36 o 1 1 0 111.60 114.42 2.23 o 2 1 0 251.52 228.04 4.44 o 3 1 0 141.60 155.55 2.47 o 4 1 0 0.04 0.39 0.93 o 0 2 0 247.60 243.10 5.68 o 1 2 0 434.26 420.89 7.99 o 2 2 0 240.69 250.94 4.88 o 3 2 0 41.85 42.83 1.00 o 4 2 0 0.16 0.07 0.92 o 1 3 0 1501.33 1470.89 27.74 o 2 3 0 26.00 27.27 0.55 o 3 3 0 16.52 18.69 0.64 o 4 3 0 2.49 3.49 0.94 o 0 4 0 1276.15 1194.37 27.60 o 1 4 0 175.79 168.68 3.28 o 2 4 0 44.38 45.76 0.81 o 3 4 0 9.99 9.18 0.80 o 4 4 0 0.44 0.19 0.90 o 1 5 0 2.57 2.15 0.22 o 2 5 0 0.25 -0.15 0.28 o 3 5 0 16.82 17.96 0.75 o 4 5 0 9.21 7.57 1.28 o 0 6 0 788.34 779.88 18.08 o 1 6 0 121.92 121.48 2.40 o 2 6 0 40.98 40.82 1.10 o 3 6 0 25.23 25.10 1.09 o 4 6 0 11.22 11.70 2.14 o 1 7 0 56.41 58.86 0.99 o 2 7 0 32.16 28.76 0.85 o 3 7 0 9.32 9.79 0.69 o 4 7 0 4.10 4.83 0.96 o 0 8 0 572.61 597.33 13.92 o 1 8 0 356.83 350.69 5.24 o 2 8 0 2.58 1.57 0.37 o 3 8 0 10.73 8.02 0.70 o 4 8 0 4.41 3.96 0.89 o 1 9 0 101.82 106.63 1.71 o 2 9 0 3.67 5.59 0.65 o 3 9 0 13.05 11.39 0.96 o 4 9 0 13.60 10.93 1.02 o 0 10 0 184.63 206.14 4.97 o 1 10 0 201.46 199.86 3.08 o 2 10 0 0.64 -0.12 0.42 o 3 10 0 1.55 0.60 0.68 o 4 10 0 0.65 0.65 0.92 o 1 11 0 84.33 95.52 1.86 o 2 11 0 103.21 97.17 1.88 o 3 11 0 25.54 24.58 1.05 o 0 12 0 0.09 1.03 0.90 o 1 12 0 323.27 333.38 6.50 o 2 12 0 412.70 432.53 8.50 o 3 12 0 16.72 16.71 2.07 o 1 13 0 205.22 195.21 3.96 o 2 13 0 219.51 226.63 5.74 o 3 13 0 3.32 2.52 0.82 o 0 14 0 0.00 1.91 2.00 o 1 14 0 0.01 0.70 0.56 o 2 14 0 19.20 18.11 0.92 o 3 14 0 0.16 0.84 0.85 o 1 15 0 10.43 11.12 0.74 o 2 15 0 11.27 12.07 1.22 o 3 15 0 13.27 13.61 1.09 o 0 16 0 2.37 1.50 0.74 o 1 16 0 34.60 28.73 1.04 o 2 16 0 8.39 5.61 1.37 o 3 16 0 0.13 -0.18 0.94 o 1 17 0 1.47 1.02 0.67 o 2 17 0 1.19 1.98 1.08 o 0 18 0 32.93 29.19 1.31 o 1 18 0 1.01 -0.03 1.15 o 2 18 0 16.82 20.89 1.40 o 1 19 0 0.90 1.49 1.07 o 2 19 0 3.33 2.85 1.97 o 0 20 0 2.71 1.86 1.58 o 1 20 0 0.90 1.97 1.16 o -4 1 1 0.05 -0.08 0.72 o -3 1 1 0.01 0.04 0.39 o -2 1 1 180.44 204.60 4.00 o -1 1 1 3127.92 3057.25 49.96 o 0 1 1 647.59 630.39 10.35 o 1 1 1 1416.98 1430.33 23.35 o 2 1 1 68.17 71.05 1.16 o 3 1 1 2.74 1.65 0.38 o 4 1 1 6.03 5.32 1.06 o -4 2 1 14.68 11.07 0.86 o -3 2 1 72.08 81.82 2.57 o -2 2 1 72.30 71.52 1.54 o -1 2 1 2120.27 2090.84 34.15 o 0 2 1 1268.46 1205.71 19.79 o 1 2 1 907.94 851.84 12.49 o 2 2 1 0.04 -0.09 0.21 o 3 2 1 0.08 -0.24 0.46 o 4 2 1 0.00 -0.47 0.99 o -4 3 1 5.36 5.16 1.30 o -3 3 1 67.34 67.02 1.59 o -2 3 1 0.09 0.09 0.30 o -1 3 1 2676.58 2600.06 42.47 o 0 3 1 3424.81 3322.29 54.33 o 1 3 1 82.23 75.80 1.33 o 2 3 1 47.36 52.28 1.33 o 3 3 1 0.03 0.00 0.47 o 4 3 1 1.88 1.59 1.01 o -4 4 1 4.95 3.27 0.89 o -3 4 1 10.12 9.29 0.67 o -2 4 1 56.54 49.62 1.29 o -1 4 1 6.23 5.30 0.71 o 0 4 1 96.77 93.48 1.61 o 1 4 1 291.37 301.37 5.01 o 2 4 1 498.57 531.17 10.12 o 3 4 1 8.65 8.24 0.60 o 4 4 1 0.66 0.38 1.01 o -4 5 1 0.03 0.18 0.76 o -3 5 1 0.06 -0.21 0.42 o -2 5 1 25.92 21.95 1.29 o -1 5 1 173.26 169.45 2.86 o 0 5 1 52.00 46.83 1.01 o 1 5 1 771.58 708.65 11.65 o 2 5 1 423.34 472.43 7.84 o 3 5 1 129.31 129.81 3.05 o 4 5 1 0.11 0.05 1.47 o -4 6 1 1.24 -0.33 0.75 o -3 6 1 17.36 21.53 0.72 o -2 6 1 4.33 4.72 0.43 o -1 6 1 186.08 162.76 2.75 o 0 6 1 65.06 63.72 1.33 o 1 6 1 6.91 8.72 0.50 o 2 6 1 38.98 40.51 0.89 o 3 6 1 50.00 50.47 2.65 o 4 6 1 32.77 37.29 2.53 o -4 7 1 13.27 11.47 0.98 o -3 7 1 4.94 5.32 0.53 o -2 7 1 111.22 100.64 2.31 o -1 7 1 15.23 19.19 0.48 o 0 7 1 542.76 545.71 10.37 o 1 7 1 133.49 124.99 1.94 o 2 7 1 28.58 25.83 1.29 o 3 7 1 43.12 41.62 1.23 o 4 7 1 0.01 -0.12 0.86 o -4 8 1 9.10 9.40 1.24 o -3 8 1 1.44 1.79 0.60 o -2 8 1 31.52 28.45 0.84 o -1 8 1 18.55 19.74 0.72 o 0 8 1 1301.24 1403.51 26.47 o 1 8 1 69.51 86.87 1.58 o 2 8 1 124.24 127.19 2.29 o 3 8 1 0.25 0.37 0.57 o 4 8 1 3.09 2.44 0.93 o -4 9 1 2.60 1.77 1.09 o -3 9 1 45.96 48.61 1.40 o -2 9 1 0.00 0.11 0.43 o -1 9 1 280.69 288.34 4.84 o 0 9 1 252.74 247.62 4.17 o 1 9 1 102.69 111.14 1.77 o 2 9 1 28.01 22.65 0.82 o 3 9 1 0.51 0.42 0.63 o 4 9 1 0.04 0.27 0.91 o -4 10 1 6.16 7.09 1.27 o -3 10 1 11.25 13.18 0.82 o -2 10 1 337.38 328.50 5.59 o -1 10 1 441.72 444.05 8.52 o 0 10 1 1.06 1.89 0.30 o 1 10 1 1.02 0.68 0.28 o 2 10 1 4.31 3.77 0.56 o 3 10 1 4.57 3.01 0.73 o 4 10 1 1.97 1.56 1.02 o -3 11 1 1.55 1.58 0.73 o -2 11 1 7.15 7.12 0.56 o -1 11 1 20.36 22.54 0.69 o 0 11 1 11.79 8.34 0.61 o 1 11 1 390.27 389.32 9.22 o 2 11 1 2.85 3.59 0.84 o 3 11 1 15.53 13.78 0.94 o -3 12 1 6.98 7.28 0.86 o -2 12 1 33.89 31.43 0.90 o -1 12 1 9.64 10.53 0.52 o 0 12 1 23.01 25.36 1.14 o 1 12 1 102.34 93.20 2.50 o 2 12 1 8.79 10.45 0.76 o 3 12 1 52.89 52.81 1.58 o -3 13 1 23.95 25.35 2.01 o -2 13 1 14.60 10.67 0.65 o -1 13 1 0.05 -0.28 0.51 o 0 13 1 229.76 226.12 4.27 o 1 13 1 33.32 29.85 3.32 o 2 13 1 26.02 28.08 1.05 o 3 13 1 0.14 0.19 0.80 o -3 14 1 4.52 3.53 0.88 o -2 14 1 34.21 36.50 1.22 o -1 14 1 1.32 0.18 0.56 o 0 14 1 0.35 -0.13 0.42 o 1 14 1 12.56 9.36 0.68 o 2 14 1 3.93 5.27 1.00 o 3 14 1 7.26 7.04 0.95 o -3 15 1 4.91 5.81 1.05 o -2 15 1 0.32 0.14 0.83 o -1 15 1 44.06 42.56 1.72 o 0 15 1 19.26 20.86 1.15 o 1 15 1 64.34 60.28 1.56 o 2 15 1 7.69 6.94 0.83 o 3 15 1 8.33 6.00 1.03 o -3 16 1 3.40 4.80 1.01 o -2 16 1 2.78 3.55 0.99 o -1 16 1 0.10 -0.09 0.62 o 0 16 1 0.15 -0.43 0.48 o 1 16 1 26.15 27.26 1.29 o 2 16 1 9.73 10.28 0.87 o -2 17 1 2.94 0.54 0.97 o -1 17 1 22.28 26.28 1.05 o 0 17 1 1.61 2.37 0.59 o 1 17 1 21.58 22.79 1.26 o 2 17 1 4.17 3.31 2.34 o -2 18 1 0.94 1.28 1.09 o -1 18 1 0.98 0.78 0.78 o 0 18 1 1.68 0.15 0.73 o 1 18 1 40.05 38.38 4.91 o 2 18 1 13.70 13.43 1.37 o -2 19 1 18.85 23.94 1.57 o -1 19 1 3.81 2.91 1.13 o 0 19 1 9.30 11.11 1.15 o 1 19 1 0.84 1.03 1.00 o -1 20 1 2.67 4.56 1.80 o 0 20 1 0.24 1.00 1.09 o 1 20 1 2.02 1.20 1.13 o 0 21 1 3.65 5.00 2.01 o -4 0 2 90.98 93.64 2.73 o -3 0 2 73.81 71.46 2.05 o -2 0 2 59.87 51.78 2.04 o -1 0 2 781.10 759.67 17.60 o 0 0 2 213.04 184.97 4.34 o 1 0 2 3.32 4.60 0.24 o 2 0 2 47.36 47.06 1.28 o 3 0 2 15.33 20.45 1.50 o 4 0 2 28.82 31.69 2.13 o -4 1 2 0.88 0.34 0.62 o -3 1 2 14.48 13.47 1.12 o -2 1 2 127.23 126.60 2.55 o -1 1 2 7494.53 7091.91 103.72 o 0 1 2 358.46 326.87 4.82 o 1 1 2 811.45 805.31 11.81 o 2 1 2 72.59 70.80 1.17 o 3 1 2 7.52 7.39 0.52 o 4 1 2 17.68 21.79 1.46 o -4 2 2 0.46 0.37 0.61 o -3 2 2 8.05 11.60 0.61 o -2 2 2 1436.63 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2 3.97 1.89 0.24 o 2 6 2 205.50 199.25 4.00 o 3 6 2 4.33 3.07 0.60 o 4 6 2 6.29 8.61 1.78 o -4 7 2 6.78 6.43 1.05 o -3 7 2 0.28 0.45 0.55 o -2 7 2 128.35 137.24 2.81 o -1 7 2 0.09 0.88 0.25 o 0 7 2 4.51 5.91 0.33 o 1 7 2 44.79 47.71 0.96 o 2 7 2 104.20 110.42 2.38 o 3 7 2 6.73 5.12 0.68 o 4 7 2 3.76 7.80 1.62 o -4 8 2 3.35 2.93 1.28 o -3 8 2 7.71 8.55 0.72 o -2 8 2 0.18 0.51 0.42 o -1 8 2 359.79 384.99 7.36 o 0 8 2 155.50 168.63 3.34 o 1 8 2 141.02 119.38 2.12 o 2 8 2 0.05 0.22 0.46 o 3 8 2 1.84 0.11 0.65 o 4 8 2 3.58 3.08 0.96 o -4 9 2 21.90 24.52 1.47 o -3 9 2 45.80 51.55 3.71 o -2 9 2 58.48 61.55 1.47 o -1 9 2 38.98 38.51 0.99 o 0 9 2 297.25 322.56 6.23 o 1 9 2 2.77 3.67 0.30 o 2 9 2 0.38 0.30 0.78 o 3 9 2 31.94 35.81 2.01 o 4 9 2 7.81 7.80 1.09 o -4 10 2 9.87 12.04 1.47 o -3 10 2 176.74 193.97 4.05 o -2 10 2 53.93 52.71 1.36 o -1 10 2 78.86 89.50 1.92 o 0 10 2 373.47 393.54 7.57 o 1 10 2 7.41 8.42 0.43 o 2 10 2 12.13 9.20 0.64 o 3 10 2 0.08 -0.17 0.69 o -3 11 2 101.89 109.05 2.54 o 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0.84 o 2 16 2 3.98 3.79 1.12 o -2 17 2 1.40 0.49 1.03 o -1 17 2 0.07 -0.36 0.70 o 0 17 2 8.91 9.70 1.27 o 1 17 2 8.13 7.57 1.01 o 2 17 2 25.80 28.55 1.26 o -2 18 2 3.20 3.25 1.38 o -1 18 2 3.34 2.95 1.71 o 0 18 2 4.38 8.34 0.82 o 1 18 2 6.67 6.33 1.10 o 2 18 2 4.54 3.01 1.28 o -2 19 2 0.01 -1.12 1.21 o -1 19 2 0.22 -0.34 0.84 o 0 19 2 20.56 19.73 1.06 o 1 19 2 22.54 24.27 2.16 o -1 20 2 4.69 5.50 1.31 o 0 20 2 5.46 5.45 1.71 o 1 20 2 0.00 0.43 1.11 o -4 1 3 12.01 12.59 1.46 o -3 1 3 12.35 11.38 0.73 o -2 1 3 521.06 505.08 7.49 o -1 1 3 89.19 85.85 1.51 o 0 1 3 2092.97 1985.47 26.55 o 1 1 3 445.90 485.57 7.17 o 2 1 3 10.35 10.78 0.33 o 3 1 3 19.54 21.08 1.10 o 4 1 3 14.80 15.12 1.37 o -4 2 3 12.57 12.50 1.74 o -3 2 3 46.93 48.89 2.59 o -2 2 3 739.30 703.73 11.60 o -1 2 3 255.62 240.21 4.02 o 0 2 3 1828.90 1839.52 26.91 o 1 2 3 1.53 0.90 0.21 o 2 2 3 0.94 0.29 0.30 o 3 2 3 4.45 4.23 0.81 o 4 2 3 124.84 134.12 3.83 o -4 3 3 0.16 0.07 0.91 o -3 3 3 54.71 53.55 2.75 o -2 3 3 0.05 0.20 0.26 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