#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181026 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/06/2210684.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_2210684_Fobs loop_ _publ_author_name 'Jiao, Yuan-Hong' 'Zhang, Qian' 'Ng, Seik Weng' _publ_section_title ; N-(4-Bromobenzylidene)-2,4-dimethylaniline ; _journal_coeditor_code JH2040 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4375 _journal_page_last o4376 _journal_volume 62 _journal_year 2006 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.134 _cell_angle_gamma 90.000 _cell_length_a 7.5541 _cell_length_b 15.3230 _cell_length_c 11.7144 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file jh2040Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc 1169 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.67 _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' 'x+1/2, y+1/2, z' 'x+1/2, -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 1 -15 32.64 44.36 16.92 o 2 2 -15 9.49 -4.98 14.53 o 1 3 -15 37.45 45.67 15.36 o -2 0 -14 7.81 14.12 14.74 o 0 0 -14 6.83 24.29 13.49 o 2 0 -14 60.97 74.94 15.78 o 4 0 -14 50.94 18.68 13.91 o -1 1 -14 16.97 4.81 9.39 o 1 1 -14 6.19 11.63 9.47 o 3 1 -14 35.06 77.95 10.64 o -2 2 -14 5.15 26.81 10.18 o 0 2 -14 9.21 -6.40 9.17 o 2 2 -14 6.17 -8.32 8.94 o 4 2 -14 4.71 3.74 12.87 o -1 3 -14 35.91 38.09 10.70 o 1 3 -14 15.93 18.06 9.69 o 3 3 -14 28.78 22.97 9.68 o 0 4 -14 3.07 18.10 9.98 o 2 4 -14 14.82 -0.39 9.03 o -1 5 -14 39.12 25.44 14.84 o 1 5 -14 24.07 16.33 11.94 o 0 6 -14 19.91 21.96 10.48 o 2 6 -14 29.31 18.48 14.53 o 1 7 -14 46.73 46.93 10.86 o -3 1 -13 58.07 71.15 12.97 o -1 1 -13 77.97 76.14 10.28 o 1 1 -13 25.99 25.96 19.62 o 3 1 -13 2.34 -1.35 8.37 o -2 2 -13 64.77 89.25 10.98 o 0 2 -13 68.46 65.88 11.63 o 2 2 -13 125.58 155.86 16.81 o 4 2 -13 119.34 172.30 17.44 o 6 2 -13 29.91 40.90 13.49 o -3 3 -13 106.36 103.09 11.42 o -1 3 -13 220.66 244.14 39.34 o 1 3 -13 115.26 153.79 12.04 o 3 3 -13 18.79 34.67 13.29 o 5 3 -13 7.71 26.99 13.08 o -2 4 -13 7.83 1.63 8.79 o 0 4 -13 26.34 33.61 9.32 o 2 4 -13 15.16 2.91 8.59 o 4 4 -13 19.23 24.70 13.08 o -3 5 -13 29.61 31.27 10.20 o -1 5 -13 46.36 52.79 9.82 o 1 5 -13 62.30 70.56 10.13 o 3 5 -13 118.39 163.37 18.68 o 5 5 -13 85.66 114.17 17.65 o -2 6 -13 37.42 54.65 10.49 o 0 6 -13 2.16 16.79 9.24 o 2 6 -13 12.16 33.94 18.79 o 4 6 -13 23.13 23.60 10.40 o -1 7 -13 63.63 68.02 15.88 o 1 7 -13 56.92 63.56 8.38 o 3 7 -13 24.93 23.38 10.51 o -2 8 -13 1.79 -4.69 9.59 o 0 8 -13 10.73 24.94 11.63 o 2 8 -13 11.07 1.76 10.12 o 4 8 -13 18.34 41.48 16.30 o -1 9 -13 25.01 15.98 9.96 o 1 9 -13 38.12 32.02 9.00 o 3 9 -13 6.91 -0.58 10.42 o 0 10 -13 45.74 36.45 11.42 o 2 10 -13 24.42 20.55 14.74 o -4 0 -12 44.49 38.61 13.49 o -2 0 -12 140.08 146.56 15.78 o 0 0 -12 310.11 310.35 22.21 o 2 0 -12 163.43 162.96 15.98 o 6 0 -12 26.73 28.02 11.42 o -5 1 -12 27.36 16.19 13.91 o -3 1 -12 18.95 29.07 8.80 o -1 1 -12 43.25 62.31 19.93 o 1 1 -12 96.12 134.00 10.64 o 3 1 -12 47.39 54.80 12.46 o 5 1 -12 46.98 59.05 10.38 o -4 2 -12 6.44 -5.40 8.81 o -2 2 -12 57.51 53.82 9.45 o 0 2 -12 48.65 54.04 8.73 o 2 2 -12 4.75 3.25 7.71 o 4 2 -12 0.78 6.51 7.51 o 6 2 -12 12.29 16.03 10.07 o -3 3 -12 28.71 6.72 8.35 o -1 3 -12 186.17 204.28 12.70 o 1 3 -12 366.81 363.80 16.95 o 3 3 -12 223.05 270.76 25.12 o 5 3 -12 16.18 8.10 11.42 o -4 4 -12 31.21 21.15 13.80 o -2 4 -12 251.91 263.13 14.53 o 0 4 -12 587.98 677.73 38.82 o 2 4 -12 412.57 502.42 26.16 o 4 4 -12 133.09 149.47 17.02 o 6 4 -12 44.19 43.39 14.12 o -3 5 -12 1.54 8.76 8.63 o -1 5 -12 6.95 25.12 8.51 o 1 5 -12 60.33 104.20 12.58 o 3 5 -12 122.56 195.46 19.82 o 5 5 -12 91.56 163.58 18.68 o -4 6 -12 5.62 -6.57 9.39 o -2 6 -12 0.44 8.50 8.59 o 0 6 -12 21.01 7.24 8.00 o 2 6 -12 100.49 125.22 10.77 o 4 6 -12 65.65 82.00 11.21 o 6 6 -12 12.42 20.76 14.12 o -3 7 -12 1.90 2.94 9.23 o -1 7 -12 62.05 63.79 9.67 o 1 7 -12 112.63 128.57 11.05 o 3 7 -12 43.08 41.23 10.22 o 5 7 -12 37.15 47.95 15.15 o -2 8 -12 75.49 84.54 16.81 o 0 8 -12 147.62 164.63 10.11 o 2 8 -12 90.01 92.29 11.79 o 4 8 -12 49.73 70.06 11.42 o -3 9 -12 9.82 11.42 13.49 o -1 9 -12 21.73 36.95 7.83 o 1 9 -12 51.90 71.44 11.26 o 3 9 -12 22.78 18.94 20.86 o 5 9 -12 5.74 -7.47 14.74 o -2 10 -12 24.63 27.14 8.22 o 0 10 -12 14.09 -11.46 7.64 o 2 10 -12 17.31 6.19 9.78 o 4 10 -12 12.90 26.53 12.56 o -1 11 -12 25.10 23.37 11.52 o 1 11 -12 48.33 43.96 13.39 o 3 11 -12 61.40 81.82 12.68 o 0 12 -12 127.07 164.33 14.16 o 2 12 -12 180.84 222.33 22.83 o -5 1 -11 9.63 8.27 8.59 o -3 1 -11 72.92 79.64 8.95 o -1 1 -11 215.60 228.89 12.33 o 1 1 -11 248.90 281.28 14.02 o 3 1 -11 183.22 251.39 18.68 o 5 1 -11 199.28 224.96 14.74 o 7 1 -11 63.46 43.18 11.83 o -4 2 -11 58.19 58.36 15.47 o -2 2 -11 117.65 145.39 31.03 o 0 2 -11 234.11 275.56 13.72 o 2 2 -11 246.91 316.41 15.10 o 4 2 -11 72.93 107.32 13.49 o 6 2 -11 18.89 9.96 11.00 o -5 3 -11 6.41 7.27 12.87 o -3 3 -11 23.12 16.69 7.78 o -1 3 -11 131.02 123.36 11.94 o 1 3 -11 203.56 191.24 11.27 o 3 3 -11 53.22 65.18 8.00 o 5 3 -11 50.09 71.20 13.29 o 7 3 -11 24.66 24.08 12.46 o -4 4 -11 19.83 -4.77 7.93 o -2 4 -11 75.37 73.94 8.88 o 0 4 -11 75.82 69.74 6.71 o 2 4 -11 3.97 0.71 12.97 o 4 4 -11 7.93 -0.42 9.96 o 6 4 -11 2.31 8.87 8.01 o -5 5 -11 15.49 25.64 18.06 o -3 5 -11 31.50 30.40 10.90 o -1 5 -11 4.73 13.39 7.49 o 1 5 -11 20.41 20.95 6.89 o 3 5 -11 26.24 50.85 8.07 o 5 5 -11 64.14 86.57 14.74 o 7 5 -11 51.04 66.77 10.56 o -4 6 -11 105.06 141.58 35.50 o -2 6 -11 98.37 122.85 10.35 o 0 6 -11 158.78 182.46 9.46 o 2 6 -11 428.52 495.29 20.87 o 4 6 -11 354.79 436.93 21.42 o 6 6 -11 83.06 74.23 10.10 o -3 7 -11 103.39 126.66 18.06 o -1 7 -11 78.28 69.83 7.31 o 1 7 -11 42.77 59.01 8.28 o 3 7 -11 80.23 102.21 23.35 o 5 7 -11 93.61 115.13 20.86 o -4 8 -11 38.48 33.84 13.70 o -2 8 -11 76.09 93.06 10.44 o 0 8 -11 42.85 47.96 7.07 o 2 8 -11 13.41 -4.28 8.07 o 4 8 -11 2.04 -8.95 8.63 o 6 8 -11 2.05 -17.23 12.46 o -3 9 -11 14.78 24.70 12.87 o -1 9 -11 136.75 153.46 9.48 o 1 9 -11 130.74 172.40 13.40 o 3 9 -11 99.41 122.72 12.29 o 5 9 -11 55.46 76.26 11.40 o -2 10 -11 73.04 92.63 8.82 o 0 10 -11 50.03 67.27 8.76 o 2 10 -11 51.95 84.20 28.65 o 4 10 -11 51.03 49.56 16.61 o -3 11 -11 17.75 3.08 8.02 o -1 11 -11 69.05 73.08 9.44 o 1 11 -11 156.04 200.34 15.26 o 3 11 -11 101.29 139.74 13.47 o -2 12 -11 24.09 40.45 9.93 o 0 12 -11 8.98 -6.82 9.60 o 2 12 -11 1.30 -8.16 9.59 o 4 12 -11 22.02 54.60 17.02 o -1 13 -11 103.17 108.47 13.51 o 1 13 -11 119.58 152.65 15.67 o -6 0 -10 106.71 110.65 16.61 o -4 0 -10 226.02 197.00 16.61 o -2 0 -10 261.08 277.34 18.89 o 0 0 -10 190.34 203.23 15.36 o 2 0 -10 37.12 53.35 8.51 o 4 0 -10 27.15 13.70 7.89 o -5 1 -10 71.01 63.24 12.35 o -3 1 -10 75.29 72.04 8.07 o -1 1 -10 151.40 164.30 9.83 o 1 1 -10 649.79 662.32 20.27 o 3 1 -10 756.26 800.07 38.82 o 5 1 -10 130.62 140.95 14.32 o 7 1 -10 0.47 -12.25 9.34 o -6 2 -10 7.75 17.80 18.89 o -4 2 -10 5.43 13.54 7.12 o -2 2 -10 54.07 75.53 7.85 o 0 2 -10 398.48 419.91 15.86 o 2 2 -10 388.34 425.53 17.73 o 4 2 -10 72.47 74.66 7.32 o 6 2 -10 1.16 13.24 7.48 o 8 2 -10 2.70 -5.19 12.87 o -5 3 -10 47.80 26.48 8.59 o -3 3 -10 291.17 277.22 20.76 o -1 3 -10 935.35 1015.02 49.20 o 1 3 -10 998.76 1180.21 41.74 o 3 3 -10 271.13 327.96 14.94 o 5 3 -10 22.81 33.80 17.23 o 7 3 -10 30.41 23.17 10.17 o -6 4 -10 15.73 12.87 13.91 o -4 4 -10 166.25 173.87 11.45 o -2 4 -10 641.06 734.71 26.94 o 0 4 -10 881.72 1074.95 31.10 o 2 4 -10 542.91 660.13 38.09 o 4 4 -10 237.69 302.04 14.62 o 6 4 -10 53.42 58.94 12.87 o -5 5 -10 28.97 21.25 9.13 o -3 5 -10 111.82 128.23 9.90 o -1 5 -10 365.25 407.18 20.72 o 1 5 -10 565.00 592.24 28.65 o 3 5 -10 297.37 346.47 15.90 o 5 5 -10 66.34 112.72 14.74 o 7 5 -10 18.03 22.60 9.17 o -4 6 -10 39.62 37.61 8.65 o -2 6 -10 0.85 -2.60 5.22 o 0 6 -10 111.14 113.56 7.39 o 2 6 -10 173.04 175.64 14.95 o 4 6 -10 112.10 124.18 10.71 o 6 6 -10 56.22 31.75 9.03 o -5 7 -10 50.89 27.19 12.87 o -3 7 -10 95.38 85.91 7.47 o -1 7 -10 179.27 185.12 9.17 o 1 7 -10 320.76 326.37 15.46 o 3 7 -10 314.14 350.30 17.97 o 5 7 -10 52.58 39.55 8.95 o 7 7 -10 8.15 10.82 9.10 o -4 8 -10 0.39 13.91 12.04 o -2 8 -10 37.93 44.80 6.67 o 0 8 -10 157.27 180.15 11.31 o 2 8 -10 96.78 95.25 10.05 o 4 8 -10 15.43 4.52 8.20 o 6 8 -10 3.42 -2.49 12.46 o -3 9 -10 319.07 316.67 16.41 o -1 9 -10 472.47 485.77 16.81 o 1 9 -10 250.75 297.92 20.24 o 3 9 -10 93.11 103.89 10.92 o 5 9 -10 45.52 59.10 10.56 o -4 10 -10 19.77 28.00 9.90 o -2 10 -10 51.99 70.81 7.77 o 0 10 -10 81.94 62.22 7.39 o 2 10 -10 63.53 53.39 15.57 o 4 10 -10 34.02 32.36 9.57 o 6 10 -10 11.17 16.61 13.91 o -3 11 -10 23.94 12.66 7.77 o -1 11 -10 17.21 3.80 7.09 o 1 11 -10 153.17 161.60 13.11 o 3 11 -10 170.05 196.52 18.89 o 5 11 -10 58.38 97.81 12.45 o -2 12 -10 49.38 65.31 8.91 o 0 12 -10 154.20 157.64 13.76 o 2 12 -10 177.70 192.01 14.60 o 4 12 -10 84.83 101.56 12.54 o -1 13 -10 70.04 84.06 11.96 o 1 13 -10 103.98 92.99 12.14 o 3 13 -10 133.09 186.28 15.03 o 0 14 -10 66.34 76.86 24.91 o 2 14 -10 60.02 51.73 11.59 o -7 1 -9 0.99 -2.99 10.49 o -5 1 -9 13.21 -1.83 11.52 o -3 1 -9 84.98 68.34 7.19 o -1 1 -9 102.53 127.04 14.12 o 1 1 -9 157.79 174.89 6.50 o 3 1 -9 413.48 469.20 24.08 o 5 1 -9 154.87 168.09 10.49 o 7 1 -9 5.35 15.36 12.66 o -6 2 -9 42.25 52.51 9.53 o -4 2 -9 389.15 418.64 17.47 o -2 2 -9 1145.73 1220.33 41.39 o 0 2 -9 1685.39 1760.10 48.72 o 2 2 -9 1406.26 1472.56 42.06 o 4 2 -9 536.82 574.82 33.01 o 6 2 -9 167.01 174.03 11.49 o 8 2 -9 33.88 21.38 14.32 o -5 3 -9 28.55 30.08 7.89 o -3 3 -9 305.04 310.73 19.31 o -1 3 -9 641.84 711.87 21.30 o 1 3 -9 447.51 503.95 19.84 o 3 3 -9 356.53 397.17 16.69 o 5 3 -9 123.85 142.12 10.13 o 7 3 -9 8.79 14.93 8.18 o -6 4 -9 12.42 -0.36 17.33 o -4 4 -9 114.28 110.81 19.62 o -2 4 -9 204.57 183.75 13.59 o 0 4 -9 50.41 58.84 7.85 o 2 4 -9 0.18 -2.52 4.96 o 4 4 -9 4.38 10.63 6.09 o 6 4 -9 12.28 4.48 7.34 o 8 4 -9 2.82 -4.94 9.55 o -5 5 -9 173.51 200.62 15.15 o -3 5 -9 331.22 314.24 11.86 o -1 5 -9 349.15 383.18 13.24 o 1 5 -9 234.34 220.48 11.40 o 3 5 -9 411.60 419.27 17.44 o 5 5 -9 275.23 310.14 16.22 o 7 5 -9 5.47 -1.27 8.25 o -6 6 -9 9.77 1.25 14.12 o -4 6 -9 92.57 96.70 10.61 o -2 6 -9 201.10 206.83 14.99 o 0 6 -9 455.35 455.46 22.21 o 2 6 -9 657.80 738.46 27.45 o 4 6 -9 320.45 378.21 18.26 o 6 6 -9 83.13 90.94 10.26 o 8 6 -9 16.49 26.16 14.74 o -5 7 -9 10.06 6.02 11.83 o -3 7 -9 25.50 31.39 6.02 o -1 7 -9 187.80 213.46 9.36 o 1 7 -9 769.33 807.59 29.64 o 3 7 -9 1016.93 1116.13 43.20 o 5 7 -9 465.02 511.00 23.33 o 7 7 -9 74.89 73.49 10.79 o -4 8 -9 29.87 34.73 8.44 o -2 8 -9 125.34 124.53 7.78 o 0 8 -9 151.20 188.44 10.81 o 2 8 -9 86.74 109.35 9.61 o 4 8 -9 46.22 71.63 9.24 o 6 8 -9 7.97 -3.74 11.42 o -5 9 -9 91.47 111.57 11.38 o -3 9 -9 432.08 441.52 19.67 o -1 9 -9 379.07 389.21 14.10 o 1 9 -9 78.28 83.89 9.17 o 3 9 -9 77.73 101.08 11.73 o 5 9 -9 130.77 143.16 16.30 o 7 9 -9 37.84 35.00 10.62 o -4 10 -9 88.05 101.26 11.30 o -2 10 -9 262.77 265.68 10.23 o 0 10 -9 458.09 472.56 20.18 o 2 10 -9 570.13 622.45 27.00 o 4 10 -9 290.57 314.05 17.54 o 6 10 -9 65.54 67.47 16.19 o -5 11 -9 56.52 52.52 14.95 o -3 11 -9 209.41 216.48 13.69 o -1 11 -9 355.98 383.30 12.85 o 1 11 -9 257.12 286.05 16.44 o 3 11 -9 80.67 108.01 11.15 o 5 11 -9 21.69 29.90 21.17 o -4 12 -9 18.69 13.60 9.83 o -2 12 -9 16.37 15.92 7.32 o 0 12 -9 72.71 55.96 9.76 o 2 12 -9 204.76 205.39 16.09 o 4 12 -9 126.91 169.26 14.00 o -3 13 -9 45.19 61.32 11.86 o -1 13 -9 149.20 141.98 23.98 o 1 13 -9 143.81 173.14 13.78 o 3 13 -9 72.15 53.70 10.64 o 5 13 -9 32.92 3.92 11.01 o -2 14 -9 154.02 192.60 47.64 o 0 14 -9 188.94 199.24 15.03 o 2 14 -9 182.35 215.60 15.67 o 4 14 -9 180.69 197.15 16.29 o -1 15 -9 140.22 155.82 14.75 o 1 15 -9 226.01 288.62 18.66 o 3 15 -9 110.90 130.75 19.20 o -6 0 -8 58.71 71.62 12.87 o -4 0 -8 194.30 158.81 13.49 o -2 0 -8 586.42 652.87 33.21 o 0 0 -8 1860.03 2013.51 81.79 o 2 0 -8 4286.89 4826.69 237.28 o 4 0 -8 3517.88 3363.17 175.83 o 6 0 -8 741.15 727.60 42.97 o 8 0 -8 30.72 39.44 14.32 o -7 1 -8 39.07 51.60 15.78 o -5 1 -8 54.15 54.10 7.63 o -3 1 -8 202.01 201.84 10.20 o -1 1 -8 672.63 726.80 21.15 o 1 1 -8 1028.84 1235.53 35.26 o 3 1 -8 183.03 224.92 10.93 o 5 1 -8 2.63 1.31 5.72 o 7 1 -8 1.54 -10.96 7.63 o -6 2 -8 29.78 23.15 8.37 o -4 2 -8 147.77 156.68 12.97 o -2 2 -8 427.85 452.91 14.29 o 0 2 -8 270.57 270.36 9.66 o 2 2 -8 180.46 196.01 8.02 o 4 2 -8 184.91 188.68 10.48 o 6 2 -8 34.67 34.52 7.47 o 8 2 -8 1.03 -0.97 9.24 o -7 3 -8 0.98 -11.21 13.91 o -5 3 -8 39.55 34.49 7.19 o -3 3 -8 368.90 360.69 14.95 o -1 3 -8 758.79 814.58 23.65 o 1 3 -8 974.47 1125.29 32.30 o 3 3 -8 762.14 886.41 47.12 o 5 3 -8 283.84 277.71 14.22 o 7 3 -8 181.23 173.21 12.29 o -6 4 -8 47.66 56.35 10.90 o -4 4 -8 171.62 181.54 10.84 o -2 4 -8 629.35 657.07 19.74 o 0 4 -8 1114.36 1098.81 38.63 o 2 4 -8 1096.18 1121.40 39.28 o 4 4 -8 680.97 715.93 28.54 o 6 4 -8 290.30 295.83 15.90 o 8 4 -8 126.40 108.00 11.57 o -7 5 -8 35.80 16.61 14.74 o -5 5 -8 197.78 188.48 16.40 o -3 5 -8 533.62 491.04 24.14 o -1 5 -8 778.10 804.68 23.58 o 1 5 -8 520.82 560.00 21.19 o 3 5 -8 239.03 296.40 14.95 o 5 5 -8 79.92 117.76 10.17 o 7 5 -8 26.92 25.62 9.55 o -6 6 -8 30.31 28.02 13.49 o -4 6 -8 13.37 10.38 5.31 o -2 6 -8 9.98 8.68 6.50 o 0 6 -8 50.51 30.55 8.30 o 2 6 -8 35.48 40.25 5.73 o 4 6 -8 13.70 12.35 8.62 o 6 6 -8 6.99 9.99 7.68 o 8 6 -8 0.99 -10.07 9.10 o -5 7 -8 20.76 24.35 12.04 o -3 7 -8 67.81 89.62 7.30 o -1 7 -8 616.91 606.93 18.74 o 1 7 -8 1336.05 1341.36 46.71 o 3 7 -8 543.01 520.25 22.38 o 5 7 -8 75.85 72.76 12.46 o 7 7 -8 44.18 37.86 9.87 o -6 8 -8 37.03 29.56 9.01 o -4 8 -8 316.28 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