#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201450.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_2201450_Fobs loop_ _publ_author_name 'Zhao, Bao-Guo' 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Xu, Jian-Hua' _publ_section_title ; 4-[2,2-Bis(4-fluorophenyl)ethenyl]-3-(N,N-dimethylamino)-N-phenylmaleimide ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1028 _journal_page_last o1030 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.787 _cell_angle_gamma 90.000 _cell_length_a 14.4125 _cell_length_b 7.4776 _cell_length_c 20.3189 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cv6137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'cv6137 in P2(1)/n (-60 degrees Celcius, 10 sec)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 463.00 350.63 34.37 o 4 0 0 0.20 -1.31 8.15 o 6 0 0 49.95 42.52 14.16 o 8 0 0 642.49 642.89 115.54 o 10 0 0 110.48 52.08 34.09 o 12 0 0 217.10 204.72 32.27 o 14 0 0 122.96 163.67 70.09 o 16 0 0 180.55 236.58 100.18 o 1 1 0 1241.07 1108.82 78.98 o 2 1 0 11047.00 13108.32 570.45 o 3 1 0 347.25 319.56 17.69 o 4 1 0 756.96 658.19 27.74 o 5 1 0 467.02 378.59 36.52 o 7 1 0 103.26 83.54 14.62 o 8 1 0 886.96 767.25 60.44 o 9 1 0 133.77 91.95 15.20 o 10 1 0 475.07 497.31 27.92 o 11 1 0 0.13 28.62 18.76 o 12 1 0 87.27 77.38 24.62 o 13 1 0 360.21 323.72 35.02 o 14 1 0 647.43 624.09 61.44 o 15 1 0 93.59 69.18 43.78 o 16 1 0 56.34 55.32 73.65 o 0 2 0 22256.13 18.24 22.93 o 1 2 0 4315.52 4102.45 187.76 o 2 2 0 9323.84 10376.43 378.69 o 3 2 0 7585.53 7889.30 287.75 o 4 2 0 56.46 30.57 10.72 o 5 2 0 4.68 5.69 9.71 o 6 2 0 2.72 11.69 11.94 o 7 2 0 71.43 93.36 17.11 o 8 2 0 337.57 369.04 25.05 o 9 2 0 862.88 874.14 40.58 o 10 2 0 1.06 30.42 21.60 o 11 2 0 39.88 59.43 34.65 o 12 2 0 138.07 155.78 47.10 o 13 2 0 91.88 81.86 39.84 o 14 2 0 520.30 537.34 79.88 o 15 2 0 1.09 44.41 65.15 o 16 2 0 34.96 56.61 44.54 o 1 3 0 243.17 221.60 23.35 o 2 3 0 0.27 11.06 10.21 o 3 3 0 21.50 15.86 11.71 o 4 3 0 1912.07 1812.27 77.88 o 5 3 0 845.36 791.95 38.70 o 6 3 0 417.23 431.93 28.86 o 7 3 0 164.41 172.83 22.09 o 8 3 0 138.12 145.12 20.84 o 9 3 0 314.84 327.15 49.55 o 10 3 0 289.02 255.33 68.29 o 11 3 0 56.85 60.88 36.80 o 12 3 0 0.18 -6.74 26.89 o 13 3 0 49.21 61.52 41.59 o 14 3 0 0.42 -1.61 40.91 o 15 3 0 127.49 72.50 49.43 o 0 4 0 347.21 46.34 27.48 o 1 4 0 36.20 57.69 18.48 o 2 4 0 2453.42 2389.12 100.56 o 3 4 0 4175.02 4389.67 172.24 o 4 4 0 458.21 508.95 40.04 o 5 4 0 185.44 190.79 21.82 o 6 4 0 488.87 535.67 34.78 o 7 4 0 0.59 21.15 23.33 o 8 4 0 1.93 -14.22 27.76 o 9 4 0 725.31 710.00 72.34 o 10 4 0 22.56 10.71 33.87 o 11 4 0 405.99 341.79 56.85 o 12 4 0 8.47 4.36 34.09 o 13 4 0 56.09 39.76 43.48 o 14 4 0 0.45 -16.89 36.71 o 15 4 0 3.67 11.02 47.26 o 1 5 0 21.19 -2.51 24.48 o 2 5 0 9.23 15.81 19.02 o 3 5 0 473.85 433.46 35.30 o 4 5 0 162.85 155.38 26.60 o 5 5 0 683.81 653.97 61.38 o 6 5 0 25.06 38.89 24.96 o 7 5 0 111.13 99.62 44.69 o 8 5 0 96.70 97.14 42.47 o 9 5 0 7.63 38.47 56.90 o 10 5 0 70.18 66.89 46.18 o 11 5 0 47.09 61.70 48.10 o 12 5 0 8.18 -40.06 38.38 o 13 5 0 48.38 16.11 42.92 o 0 6 0 71.58 97.67 47.98 o 1 6 0 82.32 121.68 31.41 o 2 6 0 158.13 183.16 28.04 o 3 6 0 45.93 29.95 29.38 o 4 6 0 954.81 1116.41 127.99 o 5 6 0 28.00 69.31 52.48 o 6 6 0 32.71 26.21 34.32 o 7 6 0 481.77 489.78 104.92 o 8 6 0 20.54 -2.32 45.73 o 9 6 0 1.12 25.00 41.19 o 10 6 0 15.00 -27.76 35.92 o 11 6 0 107.99 83.12 61.54 o 12 6 0 29.33 1.44 48.63 o 1 7 0 38.86 44.03 25.14 o 2 7 0 10.99 42.47 32.48 o 3 7 0 30.93 89.54 38.38 o 4 7 0 51.91 29.30 37.31 o 5 7 0 20.80 51.97 54.89 o 6 7 0 418.91 415.28 92.06 o 7 7 0 509.25 556.70 84.96 o 8 7 0 45.57 7.22 54.56 o 9 7 0 22.03 -14.31 42.41 o 10 7 0 13.26 52.21 50.32 o 0 8 0 0.30 36.86 53.87 o 1 8 0 6.00 44.62 37.53 o 2 8 0 156.75 232.86 51.96 o 3 8 0 156.03 90.68 64.45 o 4 8 0 23.95 7.45 47.54 o 5 8 0 226.98 175.85 56.81 o 6 8 0 8.35 13.61 46.24 o 7 8 0 179.91 173.36 62.99 o -15 0 1 52.66 74.56 70.43 o -13 0 1 77.25 73.60 27.05 o -11 0 1 93.81 74.92 25.28 o -9 0 1 137.81 167.02 40.18 o -7 0 1 5275.02 6122.51 277.07 o -5 0 1 657.90 466.19 58.39 o 3 0 1 29.80 20.09 8.94 o 5 0 1 3795.98 3546.81 202.27 o 7 0 1 2038.61 1862.06 82.54 o 9 0 1 10.34 5.71 15.35 o 11 0 1 378.84 327.90 35.96 o 13 0 1 45.99 24.60 32.05 o 15 0 1 200.67 185.38 75.59 o -16 1 1 88.77 118.43 82.35 o -14 1 1 80.85 52.31 25.69 o -13 1 1 326.67 169.27 62.05 o -12 1 1 68.01 53.42 23.74 o -11 1 1 81.17 78.71 16.13 o -10 1 1 42.43 22.01 12.90 o -9 1 1 143.12 160.87 20.55 o -8 1 1 745.45 749.71 34.76 o -7 1 1 1.35 -0.82 10.17 o -6 1 1 263.79 286.25 16.91 o -5 1 1 546.97 556.81 31.27 o -4 1 1 0.90 -2.23 6.31 o -3 1 1 385.58 369.42 32.72 o -2 1 1 4456.06 4436.51 141.72 o -1 1 1 993.83 900.44 49.38 o 0 1 1 724.16 686.80 52.02 o 2 1 1 7665.67 8628.06 318.07 o 3 1 1 394.89 389.86 26.50 o 4 1 1 3063.33 2646.04 92.41 o 5 1 1 27.72 25.19 8.49 o 6 1 1 1377.60 1271.89 47.45 o 7 1 1 1870.49 1724.28 107.53 o 8 1 1 478.99 511.52 25.67 o 9 1 1 878.66 838.31 35.41 o 10 1 1 35.53 34.25 13.85 o 11 1 1 775.84 725.66 50.34 o 12 1 1 66.23 63.97 20.56 o 13 1 1 472.53 462.51 54.89 o 14 1 1 185.09 186.92 43.37 o 15 1 1 114.42 82.48 38.42 o 16 1 1 85.20 245.42 112.78 o -16 2 1 43.63 101.65 58.12 o -15 2 1 10.23 8.08 43.88 o -14 2 1 24.60 -10.54 40.74 o -13 2 1 39.26 -3.12 26.04 o -12 2 1 1075.31 1062.31 98.58 o -11 2 1 147.03 150.08 28.80 o -10 2 1 141.71 170.48 24.76 o -9 2 1 119.31 99.44 18.75 o -8 2 1 120.49 123.25 16.15 o -7 2 1 1336.11 1428.71 88.95 o -6 2 1 133.58 149.60 15.80 o -5 2 1 158.91 147.56 14.60 o -4 2 1 280.21 243.61 18.88 o -3 2 1 11569.69 13459.24 482.78 o -2 2 1 1309.55 1192.61 79.22 o -1 2 1 21236.43 30434.26 1076.49 o 0 2 1 1396.58 1329.59 56.25 o 2 2 1 13524.12 16122.76 575.53 o 3 2 1 435.30 395.18 21.93 o 4 2 1 989.02 868.26 42.76 o 5 2 1 123.66 146.31 16.09 o 6 2 1 142.80 158.92 18.24 o 7 2 1 34.48 63.72 16.13 o 8 2 1 87.41 109.06 19.23 o 9 2 1 25.50 37.60 21.26 o 10 2 1 4.82 9.89 20.52 o 11 2 1 1.17 -17.82 31.31 o 12 2 1 722.90 683.14 73.20 o 13 2 1 109.08 43.91 45.17 o 14 2 1 0.98 -28.05 33.73 o 15 2 1 37.23 4.07 41.09 o 16 2 1 20.75 4.42 64.91 o -16 3 1 139.77 143.51 95.75 o -15 3 1 0.26 64.92 51.56 o -14 3 1 246.84 301.96 63.28 o -13 3 1 316.44 332.59 61.70 o -12 3 1 249.05 238.84 49.58 o -11 3 1 42.32 59.50 38.40 o -10 3 1 28.13 81.10 38.12 o -9 3 1 271.43 273.62 36.77 o -8 3 1 1260.16 1387.94 109.36 o -7 3 1 1086.46 1149.12 52.34 o -6 3 1 5.09 14.97 12.75 o -5 3 1 2167.13 1914.92 82.75 o -4 3 1 135.33 118.97 16.73 o -3 3 1 1680.36 1502.53 106.17 o -2 3 1 1629.54 1343.76 77.02 o -1 3 1 3560.08 3775.02 349.27 o 0 3 1 143.35 124.29 19.01 o 2 3 1 2581.95 2564.67 210.84 o 3 3 1 1069.90 1047.30 50.18 o 4 3 1 5563.49 5012.32 168.20 o 5 3 1 1821.42 1833.85 71.98 o 6 3 1 12.08 29.86 14.92 o 7 3 1 44.88 28.46 16.57 o 8 3 1 21.76 53.54 24.05 o 9 3 1 80.36 128.05 41.67 o 10 3 1 684.78 624.71 66.61 o 11 3 1 1387.46 1375.86 102.46 o 12 3 1 490.57 576.26 72.57 o 13 3 1 75.27 80.66 58.76 o 14 3 1 277.27 279.79 64.10 o 15 3 1 6.05 0.55 55.50 o -15 4 1 201.74 223.75 68.39 o -14 4 1 26.08 56.35 44.26 o -13 4 1 1.07 45.01 58.91 o -12 4 1 71.33 69.73 48.32 o -11 4 1 288.19 274.85 54.35 o -10 4 1 1097.96 1173.07 97.15 o -9 4 1 274.63 297.84 59.58 o -8 4 1 731.65 755.31 57.10 o -7 4 1 166.43 147.93 33.58 o -6 4 1 88.42 100.27 27.17 o -5 4 1 926.39 1042.41 99.18 o -4 4 1 1349.59 1300.32 62.91 o -3 4 1 6309.60 6789.38 286.95 o -2 4 1 60.87 69.02 16.09 o -1 4 1 53.31 61.51 19.63 o 0 4 1 285.16 352.55 40.26 o 1 4 1 174.40 131.30 81.44 o 2 4 1 520.57 442.53 39.56 o 3 4 1 147.75 140.97 19.91 o 4 4 1 1526.38 1570.42 73.69 o 5 4 1 369.36 445.04 32.53 o 6 4 1 293.83 311.02 27.36 o 7 4 1 4.80 -27.19 40.08 o 8 4 1 879.47 909.64 78.78 o 9 4 1 455.24 510.26 68.33 o 10 4 1 478.44 467.08 65.12 o 11 4 1 90.29 151.52 50.92 o 12 4 1 140.72 120.37 51.29 o 13 4 1 328.96 253.88 60.64 o 14 4 1 12.09 -18.96 48.85 o -14 5 1 26.58 55.72 55.12 o -13 5 1 17.63 70.89 57.30 o -12 5 1 127.06 122.17 57.66 o -11 5 1 461.40 542.89 80.56 o -10 5 1 96.74 82.97 47.82 o -9 5 1 93.82 124.92 46.76 o -8 5 1 166.21 173.59 49.79 o -7 5 1 7.38 17.08 25.15 o -6 5 1 68.28 71.80 36.96 o -5 5 1 1048.44 1076.91 78.10 o -4 5 1 59.79 51.00 31.29 o -3 5 1 58.08 64.17 21.27 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17.27 68.72 49.73 o 6 8 1 7.14 -0.84 39.20 o 7 8 1 29.18 16.72 61.04 o -14 0 2 81.91 98.88 65.62 o -12 0 2 248.48 225.10 34.39 o -10 0 2 333.41 300.68 32.43 o -4 0 2 355.09 368.54 22.68 o -2 0 2 18299.94 23755.39 1440.24 o 2 0 2 2941.70 2976.07 166.28 o 4 0 2 7971.20 8105.00 301.27 o 6 0 2 20.09 6.48 11.10 o 8 0 2 966.49 975.04 88.84 o 10 0 2 1391.20 1395.75 136.39 o 12 0 2 197.30 241.65 56.89 o 14 0 2 2.00 99.19 67.87 o 16 0 2 79.29 117.51 81.13 o -16 1 2 53.95 77.48 74.96 o -15 1 2 6.68 -13.70 58.11 o -14 1 2 689.33 620.54 96.23 o -13 1 2 48.10 28.51 24.93 o -12 1 2 2.18 14.44 20.99 o -11 1 2 67.01 68.78 18.90 o -10 1 2 91.22 86.90 16.31 o -9 1 2 257.75 269.58 20.12 o -8 1 2 347.47 312.61 20.30 o -7 1 2 89.92 90.10 12.81 o -6 1 2 470.85 405.17 21.81 o -5 1 2 2230.59 2151.49 77.92 o -4 1 2 135.17 133.14 12.56 o -3 1 2 6303.84 6628.08 242.07 o -2 1 2 12354.62 16620.98 589.35 o -1 1 2 6.24 10.66 6.24 o 0 1 2 3122.40 3310.04 150.92 o 1 1 2 8295.28 9331.31 342.72 o 2 1 2 25477.16 32045.45 1158.47 o 4 1 2 2.44 5.84 9.82 o 5 1 2 114.43 86.57 21.42 o 7 1 2 75.55 77.09 14.31 o 8 1 2 16.66 23.66 12.57 o 9 1 2 473.72 523.90 31.71 o 10 1 2 323.87 328.64 32.81 o 11 1 2 21.60 11.45 19.43 o 12 1 2 300.68 309.83 38.26 o 13 1 2 420.42 341.27 44.72 o 14 1 2 963.16 938.49 75.67 o 15 1 2 1.80 56.65 37.57 o 16 1 2 69.16 119.08 46.50 o -16 2 2 48.49 -9.27 70.93 o -15 2 2 2.51 11.06 33.96 o -14 2 2 20.36 -1.15 28.51 o -13 2 2 0.30 23.12 27.87 o -12 2 2 137.94 116.39 42.26 o -11 2 2 70.56 70.08 22.71 o -10 2 2 69.11 85.24 23.37 o -9 2 2 239.58 223.84 26.07 o -8 2 2 212.21 220.64 20.30 o -7 2 2 1.65 0.27 10.45 o -6 2 2 196.61 209.50 19.66 o -5 2 2 255.57 224.53 17.12 o -4 2 2 2511.44 2393.28 115.61 o -3 2 2 2205.33 2154.33 146.88 o -2 2 2 7302.89 8341.97 373.21 o -1 2 2 6849.22 6664.40 243.28 o 0 2 2 1030.62 968.81 123.76 o 1 2 2 6360.88 6289.35 285.14 o 2 2 2 16.78 -1.46 9.22 o 3 2 2 308.87 270.33 17.68 o 4 2 2 110.57 135.29 15.42 o 5 2 2 615.73 621.13 45.74 o 6 2 2 45.05 58.81 13.50 o 7 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