#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181265 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234390.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_2234390_Fobs loop_ _publ_author_name 'Wrobel, Norma' 'Schollmeyer, Dieter' 'Detert, Heiner' _publ_section_title ; 2,7-Bis(2-nitrophenyl)-9-octyl-9H-carbazole ; _journal_coeditor_code RZ2725 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1249 _journal_volume 68 _journal_year 2012 _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 95.044 _cell_angle_gamma 90.000 _cell_length_a 8.7218 _cell_length_b 7.9870 _cell_length_c 39.5085 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7579 _cod_data_source_file rz2725Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nw2 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.70 _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 15928.64 15703.68 398.27 o 2 0 0 0.37 -26.04 26.04 o 3 0 0 5096.69 4975.50 154.40 o 4 0 0 7356.18 7689.03 229.32 o 5 0 0 139.62 162.89 43.21 o 6 0 0 121.03 49.98 37.22 o 7 0 0 45.50 48.88 46.52 o 8 0 0 690.99 702.05 85.42 o 9 0 0 199.02 53.82 62.98 o 10 0 0 0.47 -12.69 61.87 o 11 0 0 16.60 -1.51 65.94 o 1 1 0 609.46 563.81 23.27 o 2 1 0 639.76 603.17 32.55 o 3 1 0 116.19 148.09 23.35 o 4 1 0 38.94 28.57 24.13 o 5 1 0 33.70 36.68 26.05 o 6 1 0 0.03 16.41 27.57 o 7 1 0 987.98 1094.63 65.15 o 8 1 0 170.36 163.13 43.59 o 9 1 0 81.00 21.46 41.32 o 10 1 0 16.28 43.96 45.95 o 11 1 0 1.10 -2.65 48.05 o 0 2 0 88.43 96.18 16.31 o 1 2 0 19.76 17.05 11.50 o 2 2 0 141.08 188.52 13.72 o 3 2 0 161.04 145.74 13.60 o 4 2 0 422.60 460.24 24.49 o 5 2 0 29.96 63.87 17.58 o 6 2 0 82.29 98.29 31.73 o 7 2 0 9.57 38.03 54.04 o 8 2 0 3.86 0.71 36.34 o 9 2 0 31.42 -35.39 38.84 o 10 2 0 36.96 61.15 44.92 o 11 2 0 0.81 -60.43 60.43 o 1 3 0 581.87 604.91 23.45 o 2 3 0 1.27 8.89 13.65 o 3 3 0 0.96 6.04 12.99 o 4 3 0 121.38 129.50 30.21 o 5 3 0 3.07 -8.65 13.33 o 6 3 0 1.85 13.88 25.99 o 7 3 0 33.47 19.28 34.06 o 8 3 0 55.15 104.50 42.70 o 9 3 0 8.05 22.16 41.40 o 10 3 0 6.55 80.03 68.62 o 0 4 0 513.05 522.21 35.80 o 1 4 0 2.55 -1.97 13.17 o 2 4 0 2177.62 2249.44 43.52 o 3 4 0 113.51 139.56 16.96 o 4 4 0 763.90 779.31 31.34 o 5 4 0 103.98 48.56 30.67 o 6 4 0 1039.94 999.36 56.69 o 7 4 0 562.79 622.94 58.11 o 8 4 0 507.11 536.60 60.29 o 9 4 0 0.32 -44.95 44.95 o 10 4 0 83.19 39.76 94.61 o 1 5 0 20.22 3.90 16.51 o 2 5 0 27.66 63.56 17.35 o 3 5 0 37.75 31.58 24.52 o 4 5 0 255.24 246.37 28.54 o 5 5 0 163.57 184.84 29.41 o 6 5 0 5.59 30.57 23.52 o 7 5 0 601.87 638.00 105.17 o 8 5 0 20.94 61.85 83.73 o 9 5 0 4.80 17.31 84.57 o 10 5 0 2.38 14.91 93.31 o 0 6 0 8804.94 8922.83 273.25 o 1 6 0 101.39 128.74 22.86 o 2 6 0 0.00 -11.14 21.18 o 3 6 0 119.07 129.42 26.27 o 4 6 0 0.23 -12.10 23.14 o 5 6 0 22.15 23.67 23.69 o 6 6 0 17.48 20.91 35.25 o 7 6 0 0.00 -30.64 62.97 o 8 6 0 56.20 10.48 79.04 o 9 6 0 5.83 19.55 87.93 o 1 7 0 650.53 718.46 51.42 o 2 7 0 2.88 26.03 25.68 o 3 7 0 215.19 239.54 37.06 o 4 7 0 0.05 21.32 25.92 o 5 7 0 77.49 70.97 28.42 o 6 7 0 30.87 56.39 41.43 o 7 7 0 481.13 600.90 59.97 o 8 7 0 3.28 -38.80 74.61 o 0 8 0 1.21 11.78 45.53 o 1 8 0 108.23 81.85 34.63 o 2 8 0 16.23 29.96 33.33 o 3 8 0 5.26 -7.48 32.24 o 4 8 0 27.50 5.30 43.37 o 5 8 0 38.04 80.84 54.47 o 6 8 0 58.54 157.59 57.70 o 7 8 0 0.88 -39.16 40.49 o 1 9 0 150.33 195.61 43.91 o 2 9 0 23.35 8.37 35.67 o 3 9 0 0.07 114.97 41.83 o 4 9 0 19.50 -16.17 33.46 o 5 9 0 56.86 45.06 37.74 o 0 10 0 21.48 26.97 57.80 o 1 10 0 2.71 -12.98 43.30 o 2 10 0 64.09 83.42 41.28 o 3 10 0 12.28 -12.36 37.61 o -11 1 1 106.01 46.36 75.72 o -10 1 1 29.69 6.26 95.16 o -9 1 1 65.58 122.66 44.43 o -8 1 1 61.31 65.60 36.88 o -7 1 1 153.47 190.38 43.68 o -6 1 1 14.38 31.38 29.58 o -5 1 1 3.98 26.39 25.81 o -4 1 1 524.27 446.19 89.24 o -3 1 1 2315.09 2304.02 64.11 o -2 1 1 3.62 18.85 17.67 o -1 1 1 5152.15 4845.24 94.86 o 0 1 1 1803.52 1773.94 37.82 o 1 1 1 526.86 578.75 24.06 o 2 1 1 5924.96 6057.20 122.48 o 3 1 1 1299.53 1344.71 48.23 o 4 1 1 1687.29 1743.14 79.32 o 5 1 1 1.31 20.48 24.92 o 6 1 1 0.52 9.91 28.23 o 7 1 1 1401.87 1342.00 69.87 o 8 1 1 334.45 341.93 59.65 o 9 1 1 193.80 206.03 48.91 o 10 1 1 0.35 33.31 79.67 o 11 1 1 13.84 19.54 69.15 o -11 2 1 0.08 10.90 69.27 o -10 2 1 0.56 -2.40 83.28 o -9 2 1 0.20 -6.79 80.76 o -8 2 1 137.28 199.12 45.15 o -7 2 1 130.41 132.26 56.42 o -6 2 1 38.11 41.85 31.52 o -5 2 1 1253.30 1259.16 38.40 o -4 2 1 462.61 509.65 25.30 o -3 2 1 2033.63 1950.28 35.84 o -2 2 1 0.04 9.75 11.54 o -1 2 1 25456.13 24499.83 295.94 o 0 2 1 2181.17 2158.55 35.47 o 1 2 1 2300.09 2203.10 36.68 o 2 2 1 195.32 194.48 14.16 o 3 2 1 1094.01 1168.45 31.89 o 4 2 1 512.51 527.87 26.80 o 5 2 1 93.48 117.34 19.22 o 6 2 1 302.97 276.34 37.21 o 7 2 1 9.75 31.42 32.29 o 8 2 1 381.53 386.14 49.82 o 9 2 1 33.33 31.65 41.37 o 10 2 1 3.21 9.69 41.99 o 11 2 1 12.58 117.92 54.26 o -10 3 1 329.10 478.84 113.44 o -9 3 1 0.01 28.72 58.18 o -8 3 1 720.22 729.19 61.00 o -7 3 1 1144.75 1061.55 63.86 o -6 3 1 2039.75 2027.45 53.87 o -5 3 1 395.43 374.14 20.47 o -4 3 1 40.66 55.20 17.59 o -3 3 1 130.00 123.02 15.12 o -2 3 1 6865.80 7183.50 98.19 o -1 3 1 452.02 533.32 22.66 o 0 3 1 970.21 903.33 26.33 o 1 3 1 367.88 324.43 23.82 o 2 3 1 2638.69 2567.77 45.15 o 3 3 1 1.03 16.04 12.85 o 4 3 1 792.42 731.91 35.66 o 5 3 1 157.56 177.73 16.66 o 6 3 1 4574.04 4562.47 89.80 o 7 3 1 150.02 105.09 35.72 o 8 3 1 269.05 309.57 73.48 o 9 3 1 3.61 6.85 38.33 o 10 3 1 82.55 44.76 65.95 o -10 4 1 39.11 15.75 83.92 o -9 4 1 419.98 390.02 59.45 o -8 4 1 6.88 -11.55 43.29 o -7 4 1 483.28 513.11 53.17 o -6 4 1 240.37 225.44 32.30 o -5 4 1 1712.06 1700.73 50.18 o -4 4 1 10.01 15.82 21.73 o -3 4 1 0.56 -13.15 13.15 o -2 4 1 247.59 255.39 17.83 o -1 4 1 11093.64 11312.90 148.06 o 0 4 1 578.16 585.53 22.83 o 1 4 1 1.07 1.84 13.47 o 2 4 1 416.53 456.81 21.65 o 3 4 1 783.82 790.01 28.05 o 4 4 1 184.50 156.90 27.17 o 5 4 1 983.29 938.18 38.42 o 6 4 1 7.40 9.12 24.56 o 7 4 1 0.28 14.95 48.56 o 8 4 1 151.43 231.33 51.34 o 9 4 1 128.39 184.78 53.05 o 10 4 1 6.36 156.80 97.42 o -10 5 1 8.25 -64.29 85.46 o -9 5 1 0.20 -46.98 82.55 o -8 5 1 148.52 151.22 85.03 o -7 5 1 40.78 106.93 71.18 o -6 5 1 171.81 52.96 55.26 o -5 5 1 7.76 28.73 19.22 o -4 5 1 438.04 418.58 25.44 o -3 5 1 170.28 171.13 20.52 o -2 5 1 183.55 214.73 18.52 o -1 5 1 35.70 28.90 14.73 o 0 5 1 4.30 -13.27 13.27 o 1 5 1 363.65 352.53 21.46 o 2 5 1 366.01 395.30 29.01 o 3 5 1 254.73 279.55 32.02 o 4 5 1 0.03 -0.99 16.83 o 5 5 1 185.86 224.01 35.87 o 6 5 1 160.20 81.81 53.58 o 7 5 1 54.26 -42.41 65.74 o 8 5 1 14.80 -27.36 76.39 o 9 5 1 13.86 -77.68 77.68 o 10 5 1 66.88 -54.74 87.11 o -9 6 1 0.01 59.54 88.16 o -8 6 1 5.94 -72.40 72.40 o -7 6 1 15.39 75.77 72.11 o -6 6 1 4.22 -24.73 34.73 o -5 6 1 145.87 97.22 27.05 o -4 6 1 250.04 218.87 29.71 o -3 6 1 132.73 127.74 25.82 o -2 6 1 65.39 74.89 23.77 o -1 6 1 0.15 -18.82 18.82 o 0 6 1 383.31 368.31 38.45 o 1 6 1 246.88 283.38 22.09 o 2 6 1 48.86 33.60 24.88 o 3 6 1 62.50 107.50 28.63 o 4 6 1 5.30 -3.00 23.13 o 5 6 1 45.33 24.71 24.38 o 6 6 1 25.45 19.19 35.72 o 7 6 1 0.96 -12.63 71.64 o 8 6 1 1.23 -31.81 76.48 o 9 6 1 24.66 77.38 91.21 o -8 7 1 63.30 124.38 86.89 o -7 7 1 1.92 -17.21 39.14 o -6 7 1 153.03 139.90 42.52 o -5 7 1 185.92 182.99 46.20 o -4 7 1 22.67 -5.38 25.26 o -3 7 1 689.96 624.67 41.20 o -2 7 1 1257.04 1144.39 92.72 o -1 7 1 779.27 812.62 54.44 o 0 7 1 1049.82 1002.50 59.70 o 1 7 1 901.77 853.80 55.00 o 2 7 1 2010.86 1982.93 143.03 o 3 7 1 46.38 48.16 26.08 o 4 7 1 880.58 868.02 46.80 o 5 7 1 63.51 30.57 26.68 o 6 7 1 2.02 -43.49 59.17 o 7 7 1 51.85 174.79 82.24 o 8 7 1 26.19 15.58 83.56 o -7 8 1 54.58 35.88 48.44 o -6 8 1 18.94 33.20 52.19 o -5 8 1 2.33 -6.86 31.42 o -4 8 1 124.81 79.47 41.88 o -3 8 1 66.32 12.97 32.54 o -2 8 1 96.67 57.48 34.12 o -1 8 1 536.56 470.66 49.32 o 0 8 1 598.98 584.94 52.00 o 1 8 1 356.22 377.34 46.49 o 2 8 1 142.02 186.18 54.98 o 3 8 1 105.64 158.62 37.59 o 4 8 1 9.29 14.11 43.27 o 5 8 1 2.84 30.71 59.26 o 6 8 1 10.74 -39.64 48.75 o 7 8 1 31.57 -48.76 48.76 o -5 9 1 4.96 -57.43 87.78 o -4 9 1 21.47 63.84 36.89 o -3 9 1 64.20 28.12 34.97 o -2 9 1 86.12 135.78 41.03 o -1 9 1 0.00 -2.21 49.05 o 0 9 1 48.10 83.68 38.90 o 1 9 1 53.78 70.45 38.46 o 2 9 1 5.46 1.63 35.71 o 3 9 1 2.83 -7.36 39.42 o 4 9 1 10.78 19.61 35.69 o 5 9 1 2.00 -18.09 44.51 o -3 10 1 33.32 82.32 40.41 o -2 10 1 29.75 -6.05 37.01 o -1 10 1 178.98 195.24 46.36 o 0 10 1 22.94 -16.48 38.53 o 1 10 1 39.13 43.77 135.29 o 2 10 1 0.01 6.52 38.33 o 3 10 1 6.09 40.77 89.07 o -11 0 2 83.89 71.21 72.91 o -10 0 2 13.89 -0.67 59.46 o -9 0 2 411.03 389.19 77.52 o -8 0 2 503.29 425.27 72.83 o -7 0 2 487.25 515.75 66.67 o -6 0 2 15.13 -12.63 35.27 o -5 0 2 350.22 425.75 52.61 o -4 0 2 30.02 19.92 32.41 o -3 0 2 3386.50 3234.11 112.19 o -2 0 2 29898.05 28719.82 729.55 o -1 0 2 67.94 -14.86 15.66 o 1 0 2 1264.80 1218.57 44.22 o 2 0 2 18832.14 18647.53 482.66 o 3 0 2 194.72 152.71 36.76 o 4 0 2 5934.90 6145.06 191.20 o 5 0 2 462.33 551.14 56.71 o 6 0 2 663.21 629.43 68.47 o 7 0 2 342.28 321.86 62.27 o 8 0 2 27.20 8.18 50.86 o 9 0 2 1.16 30.52 61.01 o 10 0 2 15.10 -52.81 52.81 o 11 0 2 25.62 49.77 73.52 o -11 1 2 38.66 -18.67 48.26 o -10 1 2 0.05 19.19 57.27 o -9 1 2 132.93 56.47 62.81 o -8 1 2 92.54 80.68 39.48 o -7 1 2 843.61 827.48 64.18 o -6 1 2 1166.66 1144.80 59.67 o -5 1 2 307.51 338.73 48.53 o -4 1 2 1.86 -2.56 42.72 o -3 1 2 42.81 43.60 21.55 o -2 1 2 487.59 503.40 43.05 o -1 1 2 9040.05 8840.60 184.82 o 0 1 2 263.63 262.13 11.52 o 1 1 2 2019.79 1936.58 49.57 o 2 1 2 3566.67 3290.37 75.50 o 3 1 2 2830.09 2739.61 71.28 o 4 1 2 49.49 12.80 22.83 o 5 1 2 185.95 207.94 31.22 o 6 1 2 678.48 763.74 52.18 o 7 1 2 64.73 110.95 36.20 o 8 1 2 6.20 10.76 34.23 o 9 1 2 204.04 243.68 49.59 o 10 1 2 8.65 62.87 46.02 o 11 1 2 0.61 -46.30 49.12 o -11 2 2 55.11 85.77 56.59 o -10 2 2 12.12 56.57 63.71 o -9 2 2 163.69 189.42 56.08 o -8 2 2 214.72 214.36 44.38 o -7 2 2 52.96 44.92 32.84 o -6 2 2 14.05 26.98 21.01 o -5 2 2 389.58 399.05 27.31 o -4 2 2 13.93 2.51 14.98 o -3 2 2 339.80 336.03 16.29 o -2 2 2 2483.16 2340.53 39.40 o -1 2 2 4708.03 4550.42 63.10 o 0 2 2 16090.66 15195.16 186.30 o 1 2 2 182.97 165.39 13.11 o 2 2 2 384.24 350.74 16.46 o 3 2 2 40.07 36.65 11.86 o 4 2 2 226.76 264.86 20.55 o 5 2 2 718.47 727.98 33.60 o 6 2 2 207.73 198.11 36.54 o 7 2 2 34.15 45.42 35.83 o 8 2 2 0.25 33.21 58.35 o 9 2 2 0.15 26.30 39.93 o 10 2 2 0.40 58.15 46.64 o 11 2 2 41.28 -20.24 48.55 o -10 3 2 1.28 -48.24 48.24 o -9 3 2 2.98 -21.82 69.87 o -8 3 2 273.01 269.71 64.73 o -7 3 2 895.61 874.32 80.07 o -6 3 2 2.45 24.17 22.95 o -5 3 2 1.07 -6.97 18.71 o -4 3 2 337.00 411.61 24.97 o -3 3 2 1104.81 1150.53 30.12 o -2 3 2 600.50 575.59 21.79 o -1 3 2 4.39 -5.08 11.42 o 0 3 2 44.80 45.65 12.78 o 1 3 2 52.04 61.51 13.71 o 2 3 2 1402.61 1440.76 36.62 o 3 3 2 87.27 125.13 19.40 o 4 3 2 62.09 98.86 14.68 o 5 3 2 7.82 -13.30 13.30 o 6 3 2 96.04 114.59 45.89 o 7 3 2 1.14 2.04 33.06 o 8 3 2 159.54 107.41 41.21 o 9 3 2 10.27 44.39 42.07 o 10 3 2 38.02 94.60 72.47 o -10 4 2 43.90 125.71 94.49 o -9 4 2 196.45 289.63 57.40 o -8 4 2 27.65 3.23 49.54 o -7 4 2 5.50 -20.23 36.09 o -6 4 2 27.17 62.95 29.15 o -5 4 2 53.97 35.23 20.46 o -4 4 2 8.07 -5.88 14.64 o -3 4 2 47.44 56.44 14.46 o -2 4 2 1278.53 1405.00 33.19 o -1 4 2 1040.36 1033.41 33.64 o 0 4 2 2849.18 2947.47 50.04 o 1 4 2 160.87 190.07 18.81 o 2 4 2 65.20 68.81 15.00 o 3 4 2 141.92 169.44 20.35 o 4 4 2 460.95 489.32 25.30 o 5 4 2 41.44 30.71 14.82 o 6 4 2 136.27 137.15 53.13 o 7 4 2 480.40 496.19 55.59 o 8 4 2 365.10 448.55 71.84 o 9 4 2 0.42 9.17 52.72 o 10 4 2 0.59 12.26 63.19 o -10 5 2 2.14 22.12 89.09 o -9 5 2 3.95 7.50 87.16 o -8 5 2 172.29 288.71 95.29 o -7 5 2 146.22 223.31 84.18 o -6 5 2 165.75 24.54 49.01 o -5 5 2 12.89 15.93 17.64 o -4 5 2 2.45 -15.53 15.53 o -3 5 2 286.72 263.81 20.46 o -2 5 2 550.46 600.38 24.80 o -1 5 2 185.11 201.88 24.25 o 0 5 2 366.59 390.38 22.12 o 1 5 2 84.29 99.19 16.73 o 2 5 2 640.38 655.54 27.53 o 3 5 2 314.81 296.17 31.46 o 4 5 2 1.47 19.74 17.34 o 5 5 2 219.99 217.95 22.82 o 6 5 2 131.05 91.31 23.66 o 7 5 2 263.82 285.77 49.81 o 8 5 2 77.65 214.49 84.75 o 9 5 2 0.91 83.17 87.58 o 10 5 2 34.86 -48.56 92.12 o -9 6 2 60.79 -29.05 83.12 o -8 6 2 325.09 338.83 99.03 o -7 6 2 4.09 -59.38 59.38 o -6 6 2 11.37 -0.22 35.13 o -5 6 2 3.44 20.20 31.62 o -4 6 2 200.57 255.02 30.10 o -3 6 2 163.14 170.32 26.27 o -2 6 2 760.58 738.02 39.17 o -1 6 2 11.37 3.98 21.06 o 0 6 2 55.30 48.37 17.85 o 1 6 2 33.92 34.76 16.86 o 2 6 2 58.41 49.30 23.80 o 3 6 2 345.90 376.16 32.04 o 4 6 2 0.00 -3.72 22.06 o 5 6 2 14.11 0.02 23.37 o 6 6 2 48.74 35.28 35.60 o 7 6 2 164.93 198.03 82.53 o 8 6 2 96.44 122.27 83.67 o 9 6 2 0.80 48.22 87.86 o -8 7 2 53.32 -54.43 75.79 o -7 7 2 23.01 0.62 40.41 o -6 7 2 138.18 178.74 43.74 o -5 7 2 15.25 18.04 53.49 o -4 7 2 447.40 401.67 36.51 o -3 7 2 536.06 562.86 41.96 o -2 7 2 20.17 19.79 24.77 o -1 7 2 730.51 632.10 60.98 o 0 7 2 266.07 278.83 68.83 o 1 7 2 815.39 797.77 60.86 o 2 7 2 70.76 65.47 31.68 o 3 7 2 144.23 142.53 29.21 o 4 7 2 124.03 116.29 29.15 o 5 7 2 932.11 938.95 49.23 o 6 7 2 4.08 11.68 49.60 o 7 7 2 64.43 12.24 72.52 o 8 7 2 0.03 -39.38 79.29 o -7 8 2 100.64 124.47 47.78 o -6 8 2 59.55 89.00 79.33 o -5 8 2 2.77 7.80 60.69 o -4 8 2 67.91 38.96 82.40 o -3 8 2 9.50 -10.43 63.51 o -2 8 2 121.82 206.52 53.52 o -1 8 2 108.52 66.73 35.75 o 0 8 2 132.12 61.15 35.47 o 1 8 2 0.73 65.02 53.82 o 2 8 2 52.05 77.67 36.06 o 3 8 2 3.45 -20.36 30.50 o 4 8 2 33.48 80.15 33.41 o 5 8 2 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