#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013798.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_2013798_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; Four trifluoromethylnitrobenzene analogues ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o1 _journal_page_last o5 _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 95.850 _cell_angle_gamma 90.000 _cell_length_a 30.6687 _cell_length_b 9.9731 _cell_length_c 10.4592 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg1189IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title 2-Nitro-1-(4-phenylpiperazinyl)-4-trifluoromethylbenzene _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.92 _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 5 0 0 6588.03 6620.38 203.48 o 6 0 0 5626.93 5905.35 250.21 o 7 0 0 6080.43 6401.91 332.03 o 8 0 0 35816.84 33529.02 911.77 o 9 0 0 3.06 -13.64 17.19 o 10 0 0 1611.84 1801.55 93.09 o 11 0 0 18710.77 18993.81 1876.55 o 12 0 0 399.02 407.89 33.98 o 13 0 0 10443.47 11264.63 428.67 o 14 0 0 5357.53 5979.66 327.88 o 15 0 0 11222.78 13054.21 631.74 o 16 0 0 1262.47 1302.58 50.85 o 17 0 0 13.79 -4.49 24.49 o 18 0 0 506.90 519.65 40.84 o 19 0 0 1084.67 1207.06 58.60 o 20 0 0 1903.96 2155.21 155.93 o 21 0 0 667.17 691.33 69.07 o 22 0 0 143.75 144.97 58.70 o 23 0 0 1063.99 983.04 117.40 o 25 0 0 1313.21 1411.12 137.85 o 26 0 0 884.31 683.92 113.54 o 27 0 0 4292.69 4251.73 265.62 o 28 0 0 32.24 54.84 78.86 o 29 0 0 1225.92 1001.72 133.70 o 30 0 0 1970.10 1890.19 181.43 o 31 0 0 646.14 524.13 102.28 o 32 0 0 363.25 420.96 108.80 o 33 0 0 5.47 -108.21 108.21 o 34 0 0 114.45 60.77 114.73 o 35 0 0 23.98 53.66 90.71 o 36 0 0 121.75 -76.78 86.86 o 4 1 0 473.85 473.24 18.70 o 5 1 0 33.27 23.64 5.88 o 6 1 0 10457.40 10247.32 213.57 o 7 1 0 7940.21 7664.76 160.91 o 8 1 0 440.91 417.91 19.38 o 9 1 0 3065.43 3084.10 72.17 o 10 1 0 1939.63 1962.91 51.10 o 11 1 0 35.43 23.88 9.11 o 12 1 0 370.68 429.84 20.98 o 13 1 0 1028.90 1158.04 39.06 o 14 1 0 5813.91 6464.26 162.26 o 15 1 0 932.25 1051.32 45.27 o 16 1 0 247.27 296.66 26.23 o 17 1 0 3690.36 4174.20 120.62 o 18 1 0 4.73 -2.36 15.02 o 19 1 0 35.10 41.99 21.40 o 20 1 0 689.25 713.62 38.79 o 21 1 0 1745.33 1674.34 70.37 o 22 1 0 354.46 368.75 34.18 o 23 1 0 708.31 533.31 87.75 o 24 1 0 0.29 100.36 48.07 o 25 1 0 765.62 529.93 100.79 o 26 1 0 1154.17 1073.48 92.42 o 27 1 0 1.78 -88.05 58.70 o 28 1 0 7.20 37.61 43.55 o 29 1 0 11.98 -13.70 78.71 o 30 1 0 196.62 151.95 55.70 o 31 1 0 437.38 412.62 67.78 o 32 1 0 281.84 213.81 123.77 o 33 1 0 9.47 30.22 65.32 o 34 1 0 148.19 110.31 68.62 o 35 1 0 19.16 -26.00 67.44 o 36 1 0 0.70 -91.60 125.70 o 0 2 0 2502.50 2060.39 51.43 o 1 2 0 5.18 2.91 5.83 o 2 2 0 376.65 355.00 10.90 o 3 2 0 0.02 1.78 3.46 o 4 2 0 162.14 172.83 7.94 o 5 2 0 3398.96 3435.92 70.55 o 6 2 0 521.60 557.15 17.69 o 7 2 0 3676.23 4007.31 94.53 o 8 2 0 1119.61 1253.04 36.17 o 9 2 0 378.90 404.51 21.26 o 10 2 0 1268.40 1215.47 41.99 o 11 2 0 0.02 -2.47 15.68 o 12 2 0 3980.42 4301.94 159.20 o 13 2 0 15.68 32.98 12.86 o 14 2 0 263.12 266.76 27.61 o 15 2 0 32.68 24.13 15.79 o 16 2 0 0.80 6.89 20.11 o 17 2 0 721.42 718.52 50.08 o 18 2 0 244.60 232.13 34.12 o 19 2 0 436.44 447.76 39.21 o 20 2 0 3228.31 3426.94 114.21 o 21 2 0 1396.33 1445.27 55.64 o 22 2 0 700.88 629.60 46.01 o 23 2 0 379.77 360.04 41.28 o 24 2 0 875.79 864.58 77.03 o 25 2 0 3632.55 3522.97 167.73 o 26 2 0 1479.90 1407.02 131.77 o 27 2 0 468.54 412.39 112.80 o 28 2 0 382.89 357.15 62.04 o 29 2 0 172.99 115.32 72.79 o 30 2 0 423.87 512.70 95.80 o 31 2 0 2.85 -1.85 46.16 o 32 2 0 653.48 707.36 105.11 o 33 2 0 291.34 257.34 86.51 o 34 2 0 107.47 156.55 69.29 o 35 2 0 54.04 92.57 89.65 o 1 3 0 13568.30 12001.79 234.20 o 2 3 0 5016.10 4681.92 99.20 o 3 3 0 884.17 869.44 25.56 o 4 3 0 9563.45 9128.75 192.25 o 5 3 0 281.78 306.86 11.57 o 6 3 0 33.65 51.52 7.90 o 7 3 0 348.19 388.37 18.93 o 8 3 0 5258.70 5818.17 126.50 o 9 3 0 326.34 329.27 16.04 o 10 3 0 27.10 36.21 11.20 o 11 3 0 793.53 871.50 32.58 o 12 3 0 776.47 842.77 32.20 o 13 3 0 186.10 189.98 19.52 o 14 3 0 328.88 345.95 26.19 o 15 3 0 65.86 51.43 18.66 o 16 3 0 1421.65 1350.01 60.62 o 17 3 0 0.03 15.97 19.37 o 18 3 0 21.64 7.52 19.23 o 19 3 0 30.08 8.51 20.55 o 20 3 0 733.95 739.10 52.56 o 21 3 0 647.81 612.70 60.19 o 22 3 0 74.69 55.80 30.42 o 23 3 0 16.15 29.08 31.51 o 24 3 0 593.93 554.31 45.46 o 25 3 0 1529.77 1469.12 99.38 o 26 3 0 2941.71 2723.71 157.91 o 27 3 0 1.98 -28.48 57.96 o 28 3 0 258.75 228.10 119.62 o 29 3 0 66.11 21.87 71.15 o 30 3 0 24.77 16.41 98.72 o 31 3 0 135.53 209.00 121.55 o 32 3 0 172.02 65.75 56.74 o 33 3 0 162.10 189.71 93.47 o 34 3 0 0.51 66.79 65.32 o 35 3 0 18.80 77.22 77.61 o 0 4 0 2453.50 2454.58 81.13 o 1 4 0 269.15 249.19 9.71 o 2 4 0 13999.23 13293.37 494.58 o 3 4 0 5.01 18.42 15.95 o 4 4 0 1.56 3.40 5.58 o 5 4 0 1175.70 1134.24 26.73 o 6 4 0 3382.95 3812.47 91.97 o 7 4 0 2931.06 3297.71 80.08 o 8 4 0 12112.77 13969.70 302.88 o 9 4 0 3408.19 3729.17 87.39 o 10 4 0 6046.84 6886.28 164.16 o 11 4 0 1333.87 1379.98 51.99 o 12 4 0 23.63 19.75 20.37 o 13 4 0 1013.00 1134.04 43.07 o 14 4 0 29.10 22.85 14.18 o 15 4 0 711.77 751.24 34.72 o 16 4 0 444.59 427.78 33.85 o 17 4 0 522.04 564.60 36.06 o 18 4 0 272.78 287.06 30.55 o 19 4 0 1282.17 1296.24 74.17 o 20 4 0 2297.52 2324.21 98.21 o 21 4 0 9179.73 9736.60 416.99 o 22 4 0 979.17 965.99 59.48 o 23 4 0 48.08 121.77 39.92 o 24 4 0 0.45 -4.18 42.76 o 25 4 0 1131.60 1210.28 101.09 o 26 4 0 1188.71 1358.65 154.45 o 27 4 0 282.62 367.51 97.68 o 28 4 0 6.19 1.59 96.05 o 29 4 0 551.35 572.74 79.82 o 30 4 0 115.57 97.65 56.03 o 31 4 0 235.58 213.23 78.73 o 32 4 0 146.48 98.30 78.25 o 33 4 0 24.26 0.71 79.63 o 34 4 0 90.18 80.03 103.91 o 1 5 0 127.89 123.21 14.70 o 2 5 0 3.29 2.36 6.52 o 3 5 0 1634.36 1577.74 60.57 o 4 5 0 77.04 60.62 10.98 o 5 5 0 179.05 207.59 17.84 o 6 5 0 4029.43 4527.46 125.13 o 7 5 0 3863.92 4436.55 193.58 o 8 5 0 10879.86 12506.35 298.47 o 9 5 0 3762.76 4286.14 135.68 o 10 5 0 327.64 360.69 21.42 o 11 5 0 54.68 64.39 27.26 o 12 5 0 6.51 17.32 16.17 o 13 5 0 19.18 23.73 21.20 o 14 5 0 1497.12 1505.63 67.21 o 15 5 0 610.19 649.79 44.98 o 16 5 0 310.93 339.00 40.68 o 17 5 0 0.44 11.19 27.91 o 18 5 0 32.86 20.08 27.17 o 19 5 0 0.62 -39.20 28.86 o 20 5 0 246.81 316.82 47.36 o 21 5 0 355.13 355.89 40.38 o 22 5 0 2260.53 2245.07 109.09 o 23 5 0 7705.78 7705.21 357.97 o 24 5 0 322.35 257.02 95.16 o 25 5 0 345.02 416.96 88.05 o 26 5 0 83.93 50.19 55.45 o 27 5 0 43.47 -6.01 53.95 o 28 5 0 95.76 103.91 56.60 o 29 5 0 137.91 177.28 80.64 o 30 5 0 12.06 85.07 99.16 o 31 5 0 6.34 38.77 78.41 o 32 5 0 38.49 133.79 57.93 o 0 6 0 1329.75 1428.48 46.89 o 1 6 0 611.13 670.94 19.53 o 2 6 0 2878.38 2799.94 91.58 o 3 6 0 679.76 689.43 30.22 o 4 6 0 146.35 158.42 15.11 o 5 6 0 282.48 256.35 41.20 o 6 6 0 1165.65 907.18 155.57 o 7 6 0 4513.66 4943.05 162.94 o 8 6 0 89.99 115.01 15.85 o 9 6 0 577.61 657.86 41.42 o 10 6 0 1298.76 1338.72 50.94 o 11 6 0 189.77 163.80 20.69 o 12 6 0 188.48 214.00 25.59 o 13 6 0 28.59 -17.07 27.98 o 14 6 0 81.01 128.80 35.18 o 15 6 0 562.35 566.46 42.64 o 16 6 0 97.26 127.81 28.54 o 17 6 0 3.45 -43.45 36.29 o 18 6 0 59.60 79.10 30.53 o 19 6 0 178.51 168.93 38.52 o 20 6 0 90.18 37.35 29.52 o 21 6 0 1585.16 1647.32 95.73 o 22 6 0 92.45 151.29 57.57 o 23 6 0 58.89 42.10 49.21 o 24 6 0 2.83 -67.59 45.06 o 25 6 0 105.14 114.58 54.13 o 26 6 0 136.63 115.93 57.80 o 27 6 0 42.62 47.10 48.65 o 28 6 0 233.02 206.01 59.74 o 29 6 0 3.94 96.64 110.87 o 30 6 0 3.42 73.36 79.61 o 31 6 0 1.85 -20.84 83.96 o 1 7 0 188.47 172.89 41.75 o 2 7 0 4.13 9.85 5.79 o 3 7 0 7.20 3.78 6.89 o 4 7 0 789.17 823.54 41.53 o 5 7 0 342.42 345.53 21.43 o 6 7 0 50.49 41.88 11.61 o 7 7 0 39.05 7.51 10.71 o 8 7 0 86.41 62.21 34.45 o 9 7 0 336.52 380.28 37.08 o 10 7 0 48.29 95.43 21.53 o 11 7 0 0.51 16.97 16.23 o 12 7 0 143.98 158.61 30.78 o 13 7 0 582.52 613.20 55.88 o 14 7 0 519.64 536.72 39.35 o 15 7 0 377.24 402.02 63.59 o 16 7 0 265.64 237.03 43.05 o 17 7 0 28.28 19.79 29.35 o 18 7 0 52.54 69.16 38.31 o 19 7 0 29.64 11.60 24.02 o 20 7 0 109.64 87.54 47.97 o 21 7 0 100.81 57.47 46.86 o 22 7 0 9.14 6.79 50.10 o 23 7 0 2.77 -55.44 72.93 o 24 7 0 1637.31 1751.66 158.16 o 26 7 0 5.84 -20.75 58.70 o 27 7 0 77.13 155.05 79.15 o 28 7 0 44.63 6.82 82.71 o 29 7 0 86.18 72.04 92.79 o 0 8 0 4406.77 4154.50 304.16 o 1 8 0 350.08 376.68 55.55 o 2 8 0 328.84 332.12 47.99 o 3 8 0 323.92 262.45 53.86 o 4 8 0 128.25 120.44 15.29 o 5 8 0 40.64 34.52 13.44 o 6 8 0 13.38 24.40 10.16 o 7 8 0 266.23 296.34 20.07 o 8 8 0 86.60 88.45 13.04 o 9 8 0 13.31 11.81 12.78 o 10 8 0 170.32 168.94 19.35 o 11 8 0 25.68 11.76 24.63 o 12 8 0 182.08 197.48 22.70 o 13 8 0 7.77 5.40 21.91 o 14 8 0 29.94 31.05 23.28 o 15 8 0 526.39 450.70 50.89 o 16 8 0 38.08 13.58 37.24 o 17 8 0 277.95 361.67 73.22 o 18 8 0 47.76 27.87 55.44 o 19 8 0 48.69 65.81 58.99 o 20 8 0 1.72 10.38 58.70 o 21 8 0 11.30 -48.32 58.70 o 22 8 0 0.01 41.21 65.52 o 24 8 0 7.47 -3.56 82.41 o 25 8 0 0.45 -34.39 61.66 o 26 8 0 14.23 -13.64 95.75 o 1 9 0 371.99 374.59 52.56 o 2 9 0 2945.88 3027.27 151.20 o 3 9 0 0.43 30.40 63.89 o 4 9 0 434.41 443.37 62.78 o 5 9 0 26.90 10.67 46.54 o 6 9 0 836.08 668.21 93.38 o 7 9 0 6.50 25.20 68.18 o 8 9 0 118.82 25.20 72.04 o 9 9 0 3.50 15.56 22.78 o 10 9 0 140.45 146.63 28.33 o 11 9 0 225.93 214.89 34.47 o 12 9 0 645.27 604.87 57.28 o 14 9 0 15.12 13.69 72.33 o 15 9 0 375.23 348.04 54.24 o 16 9 0 51.82 49.18 37.12 o 17 9 0 21.54 7.88 42.59 o 18 9 0 34.02 -36.49 45.82 o 19 9 0 7.99 47.73 57.81 o 20 9 0 122.14 207.22 67.89 o 21 9 0 0.30 16.90 64.33 o 22 9 0 581.20 476.10 98.42 o 23 9 0 1.87 16.90 80.93 o 0 10 0 1713.24 1727.73 138.44 o 1 10 0 311.91 341.54 66.30 o 2 10 0 328.92 319.98 61.25 o 3 10 0 139.14 100.26 53.56 o 4 10 0 426.85 314.54 103.76 o 5 10 0 59.04 -7.11 78.86 o 7 10 0 1.83 21.64 89.83 o 8 10 0 93.52 93.38 64.63 o 9 10 0 21.23 39.43 93.38 o 10 10 0 48.49 118.58 82.71 o 11 10 0 0.24 -140.22 96.94 o 12 10 0 223.21 157.71 104.06 o 13 10 0 0.24 50.10 93.09 o 14 10 0 150.17 99.90 67.89 o 15 10 0 215.76 117.10 106.43 o 16 10 0 0.83 17.79 91.60 o 17 10 0 218.29 201.56 52.53 o 18 10 0 35.56 81.38 45.90 o 19 10 0 149.70 66.41 66.41 o 1 11 0 240.95 334.77 74.86 o 2 11 0 12.76 -15.79 73.75 o 3 11 0 27.44 -127.77 92.49 o 4 11 0 273.15 334.99 92.79 o 5 11 0 15.57 132.22 96.35 o 6 11 0 176.88 179.06 82.41 o 7 11 0 300.88 254.65 111.17 o 8 11 0 35.74 32.31 93.38 o 9 11 0 162.18 140.22 93.38 o 10 11 0 11.28 -57.51 104.35 o 12 11 0 221.29 302.09 133.11 o 13 11 0 51.79 -139.93 125.70 o -36 1 1 3.49 -22.15 63.65 o -35 1 1 0.99 -39.31 59.96 o -34 1 1 429.50 284.40 80.38 o -33 1 1 91.53 81.55 137.26 o -32 1 1 2.53 132.42 73.70 o -31 1 1 797.08 571.97 96.57 o -30 1 1 3.10 -5.22 61.47 o -29 1 1 24.27 32.79 43.59 o -28 1 1 844.68 714.49 80.66 o -27 1 1 195.00 180.59 39.52 o -26 1 1 1282.47 1175.20 119.77 o -25 1 1 12.67 -8.38 28.29 o -24 1 1 565.76 598.20 63.59 o -23 1 1 13.64 84.79 57.81 o -22 1 1 324.97 163.05 47.73 o -21 1 1 921.93 894.70 88.64 o -20 1 1 145.26 146.96 31.98 o -19 1 1 55.28 64.22 26.73 o -18 1 1 3078.36 3279.49 130.22 o -17 1 1 1196.81 1276.97 56.30 o -16 1 1 0.02 0.30 14.77 o -15 1 1 2500.23 2722.45 90.61 o -14 1 1 1066.20 1153.53 50.21 o -13 1 1 799.83 857.81 33.89 o -12 1 1 741.13 836.23 40.02 o -11 1 1 2798.49 3041.15 73.18 o -10 1 1 488.88 526.84 24.18 o -9 1 1 170.49 153.24 13.17 o -8 1 1 1374.41 1384.94 39.01 o -7 1 1 460.01 437.16 17.15 o -6 1 1 4358.40 4010.06 101.32 o -5 1 1 0.43 3.98 5.48 o -4 1 1 231.69 229.06 10.71 o -3 1 1 443.87 382.32 12.04 o -2 1 1 1913.86 1584.29 38.77 o 1 1 1 2083.95 1693.86 227.36 o 2 1 1 98.16 99.13 5.15 o 3 1 1 192.56 195.10 7.67 o 4 1 1 1195.07 1171.25 24.95 o 5 1 1 2164.51 2061.39 48.58 o 6 1 1 213.05 204.61 10.60 o 7 1 1 4228.10 4242.59 93.30 o 8 1 1 1005.69 974.08 28.85 o 9 1 1 9681.84 9791.33 193.26 o 10 1 1 941.29 981.10 28.37 o 11 1 1 2094.82 2088.38 75.74 o 12 1 1 50.52 32.46 14.00 o 13 1 1 2670.31 3075.97 79.65 o 14 1 1 1643.98 1834.97 57.43 o 15 1 1 1103.01 1353.45 46.54 o 16 1 1 5145.88 5721.13 183.19 o 17 1 1 625.40 620.22 38.08 o 18 1 1 206.74 198.06 32.62 o 19 1 1 1427.09 1477.47 64.35 o 20 1 1 270.99 260.71 37.81 o 21 1 1 470.37 506.28 57.91 o 22 1 1 487.90 491.02 77.82 o 23 1 1 473.19 408.88 47.00 o 24 1 1 592.49 568.98 68.02 o 25 1 1 1428.30 1390.79 206.92 o 26 1 1 109.79 58.26 45.68 o 27 1 1 298.21 354.38 67.68 o 28 1 1 253.72 234.83 61.52 o 29 1 1 476.25 362.86 111.76 o 30 1 1 28.60 -29.66 52.64 o 31 1 1 22.99 37.10 93.68 o 32 1 1 25.23 93.87 87.31 o 33 1 1 178.89 232.42 124.81 o 34 1 1 92.03 93.18 74.79 o 35 1 1 293.13 244.89 93.00 o -35 2 1 24.40 17.01 85.64 o -34 2 1 28.56 197.26 68.45 o -33 2 1 128.62 131.42 133.55 o -32 2 1 32.49 69.14 77.63 o -31 2 1 123.45 -34.61 63.39 o -30 2 1 53.26 -66.70 63.44 o -29 2 1 1435.54 1390.41 88.23 o -28 2 1 209.81 249.82 42.21 o -27 2 1 216.28 216.32 75.30 o -26 2 1 640.89 537.58 61.33 o -25 2 1 73.11 80.41 37.55 o -24 2 1 397.27 399.91 59.14 o -23 2 1 1034.02 1057.15 108.50 o -22 2 1 3265.74 3254.17 251.39 o -21 2 1 10.63 45.99 20.36 o -20 2 1 7.91 8.73 18.97 o -19 2 1 255.07 235.09 32.91 o -18 2 1 202.37 170.43 29.57 o -17 2 1 142.07 144.12 25.03 o -16 2 1 20.07 24.97 19.60 o -15 2 1 116.52 149.61 19.00 o -14 2 1 82.36 68.45 15.95 o -13 2 1 467.76 483.53 26.12 o -12 2 1 4197.26 4103.12 99.29 o -11 2 1 127.47 112.80 14.80 o -10 2 1 217.89 202.05 15.51 o -9 2 1 1381.09 1403.02 39.31 o -8 2 1 115.94 116.06 12.00 o -7 2 1 5978.30 6101.95 133.77 o -6 2 1 4383.91 4316.58 141.76 o -5 2 1 4.96 9.55 7.49 o -4 2 1 6133.08 5775.06 150.02 o -3 2 1 47094.14 40148.35 1216.63 o -2 2 1 49514.48 2739.47 17330.38 o -1 2 1 40609.47 33690.82 802.93 o 0 2 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