#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218571.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_2218571_Fobs loop_ _publ_author_name 'Zhou, Hong Ping' 'Lv, Liang Fei' 'Wang, Peng' 'Hu, Ren Tao' _publ_section_title ; 9-Ethyl-3,6-bis(1H-imidazol-1-yl)-9H-carbazole ; _journal_coeditor_code XU2412 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1075 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.698 _cell_angle_beta 96.011 _cell_angle_gamma 102.567 _cell_length_a 5.6250 _cell_length_b 8.8264 _cell_length_c 17.3665 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file xu2412Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0523cm in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 132.59 _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' 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 1922.80 1978.42 129.82 o 2 0 0 19.73 13.57 0.29 o 3 0 0 7.24 5.94 0.24 o 4 0 0 0.47 0.15 0.10 o 5 0 0 7.27 6.37 0.85 o 6 0 0 34.51 37.67 1.85 o -6 1 0 39.47 34.94 1.66 o -5 1 0 2.16 1.63 0.24 o -4 1 0 32.05 32.28 0.72 o -3 1 0 237.12 264.72 3.60 o -2 1 0 101.78 91.15 1.31 o -1 1 0 193.08 189.67 3.17 o 0 1 0 270.52 285.98 6.86 o 1 1 0 2561.58 2566.17 75.91 o 2 1 0 246.92 258.51 3.46 o 3 1 0 325.90 370.87 4.97 o 4 1 0 66.37 63.49 1.09 o 5 1 0 81.51 83.71 3.80 o 6 1 0 7.71 8.15 0.76 o -6 2 0 15.13 14.71 1.09 o -5 2 0 9.05 7.68 0.48 o -4 2 0 18.53 17.73 0.57 o -3 2 0 23.48 18.64 0.51 o -2 2 0 4971.50 4941.01 95.02 o 0 2 0 4162.68 4284.25 90.96 o 1 2 0 3.82 3.16 0.13 o 2 2 0 218.17 239.74 3.25 o 3 2 0 56.75 54.54 0.93 o 4 2 0 106.33 110.21 1.74 o 5 2 0 18.06 18.42 0.70 o 6 2 0 4.89 3.77 0.57 o -6 3 0 0.20 0.48 0.44 o -5 3 0 19.43 18.91 0.66 o -4 3 0 23.99 21.30 0.52 o -3 3 0 362.47 320.78 4.36 o -2 3 0 1210.29 1239.71 15.99 o -1 3 0 61.77 48.91 0.77 o 0 3 0 954.04 945.06 12.22 o 1 3 0 141.55 141.71 2.59 o 2 3 0 683.15 775.63 10.10 o 3 3 0 58.96 63.17 1.07 o 4 3 0 0.09 -0.08 0.32 o 5 3 0 1.27 1.64 0.60 o -6 4 0 3.62 4.48 0.72 o -5 4 0 7.26 8.06 0.79 o -4 4 0 1.90 2.47 0.21 o -3 4 0 405.34 403.23 6.62 o -2 4 0 26.54 24.21 0.51 o -1 4 0 719.79 750.99 9.78 o 0 4 0 47.46 44.19 0.72 o 1 4 0 126.32 133.41 1.92 o 2 4 0 236.05 230.22 3.18 o 3 4 0 56.53 53.12 0.97 o 4 4 0 14.61 14.32 0.81 o 5 4 0 11.42 11.23 0.76 o -6 5 0 3.69 3.50 0.72 o -5 5 0 17.67 20.20 1.16 o -4 5 0 326.97 319.43 4.47 o -3 5 0 313.69 303.11 4.17 o -2 5 0 214.79 219.22 5.18 o -1 5 0 202.63 186.43 2.61 o 0 5 0 624.58 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600.81 617.00 10.10 o 5 -6 1 5.18 4.04 0.50 o 6 -6 1 6.32 6.73 0.87 o -5 -5 1 4.26 5.88 0.63 o -4 -5 1 21.94 21.16 1.05 o -3 -5 1 95.21 100.80 2.03 o -2 -5 1 12.56 10.74 0.43 o -1 -5 1 284.07 318.40 4.35 o 0 -5 1 386.45 410.49 5.48 o 1 -5 1 228.23 216.58 3.01 o 2 -5 1 15.16 16.13 0.42 o 3 -5 1 7.70 8.74 0.32 o 4 -5 1 69.91 73.06 1.66 o 5 -5 1 10.13 9.63 0.58 o 6 -5 1 18.92 19.12 1.29 o -5 -4 1 35.73 38.30 1.57 o -4 -4 1 8.50 6.58 0.57 o -3 -4 1 6.84 7.41 0.31 o -2 -4 1 0.38 1.92 0.20 o -1 -4 1 26.64 33.83 1.19 o 0 -4 1 0.25 0.16 0.07 o 1 -4 1 306.13 348.80 4.65 o 2 -4 1 1750.52 1880.42 24.21 o 3 -4 1 2574.89 2771.53 35.61 o 4 -4 1 90.94 92.12 1.50 o 5 -4 1 78.54 76.08 2.52 o 6 -4 1 1.03 1.16 0.55 o -5 -3 1 27.32 24.74 1.13 o -4 -3 1 374.81 406.16 6.86 o -3 -3 1 4.86 5.48 0.25 o -2 -3 1 279.61 324.16 4.35 o -1 -3 1 149.95 184.64 2.51 o 0 -3 1 2714.50 2621.66 68.01 o 1 -3 1 112.45 101.32 1.44 o 2 -3 1 1792.42 1798.48 31.41 o 3 -3 1 12.85 11.47 0.42 o 4 -3 1 97.15 103.03 1.62 o 5 -3 1 28.45 27.13 1.33 o 6 -3 1 2.55 2.08 0.57 o -6 -2 1 12.17 10.95 0.62 o -5 -2 1 25.38 24.94 0.84 o -4 -2 1 125.05 130.40 2.55 o -3 -2 1 80.01 85.49 3.14 o -2 -2 1 36.22 39.31 0.68 o -1 -2 1 332.33 333.82 4.38 o 0 -2 1 0.32 0.40 0.12 o 1 -2 1 17579.15 16683.42 399.30 o 2 -2 1 1150.74 1142.36 14.75 o 3 -2 1 444.94 483.49 6.41 o 4 -2 1 5.94 5.98 0.44 o 5 -2 1 28.90 29.61 0.93 o 6 -2 1 4.64 5.49 0.79 o -6 -1 1 8.51 11.43 0.62 o -5 -1 1 93.24 85.94 1.88 o -4 -1 1 2.05 3.55 0.29 o -3 -1 1 255.64 275.64 3.75 o -2 -1 1 49.27 59.04 1.18 o -1 -1 1 56.83 50.19 0.91 o 0 -1 1 744.66 696.34 24.36 o 1 -1 1 5135.88 5250.36 81.47 o 2 -1 1 33.77 32.37 0.55 o 3 -1 1 64.60 73.88 1.15 o 4 -1 1 315.16 335.01 4.57 o 5 -1 1 7.31 8.23 0.44 o 6 -1 1 1.74 1.38 0.57 o -6 0 1 6.13 6.76 0.49 o -5 0 1 68.31 67.57 1.56 o -4 0 1 5.74 5.70 0.68 o -3 0 1 112.19 114.76 1.67 o -2 0 1 27.85 27.73 0.48 o -1 0 1 207.19 170.65 2.74 o 0 0 1 70.85 0.00 0.02 o 1 0 1 3909.70 3831.28 63.83 o 2 0 1 140.08 152.62 2.10 o 3 0 1 35.49 37.62 0.67 o 4 0 1 292.75 311.35 4.28 o 5 0 1 15.95 17.71 0.67 o 6 0 1 6.86 8.37 0.92 o -6 1 1 28.83 31.55 1.00 o -5 1 1 20.03 17.43 0.65 o -4 1 1 62.64 70.91 1.16 o -3 1 1 182.58 184.77 2.57 o -2 1 1 841.76 881.85 11.40 o -1 1 1 6377.81 5695.26 476.40 o 0 1 1 46.89 40.35 0.80 o 1 1 1 82.65 61.23 0.87 o 2 1 1 4.46 2.63 0.19 o 3 1 1 802.31 909.60 11.84 o 4 1 1 4.83 3.21 0.21 o 5 1 1 5.28 5.85 0.42 o 6 1 1 3.20 3.77 0.40 o -6 2 1 24.55 21.05 1.29 o -5 2 1 31.38 32.22 0.92 o -4 2 1 10.09 11.05 0.34 o -3 2 1 199.98 205.03 2.85 o -2 2 1 633.87 634.17 8.25 o -1 2 1 69.74 81.52 1.15 o 0 2 1 2933.41 3079.56 190.10 o 1 2 1 161.19 160.30 2.17 o 2 2 1 240.11 276.45 3.72 o 3 2 1 0.07 -0.08 0.08 o 4 2 1 116.03 114.14 1.78 o 5 2 1 46.25 49.72 1.28 o 6 2 1 11.51 13.03 0.67 o -6 3 1 2.74 1.53 0.57 o -5 3 1 28.34 27.38 0.84 o -4 3 1 77.50 74.87 1.25 o -3 3 1 249.32 256.17 3.53 o -2 3 1 504.80 490.50 6.45 o -1 3 1 745.72 724.84 9.39 o 0 3 1 15.64 24.97 0.94 o 1 3 1 812.14 864.56 11.22 o 2 3 1 179.48 184.67 2.57 o 3 3 1 82.58 89.94 1.43 o 4 3 1 0.02 0.06 0.13 o 5 3 1 5.76 5.92 0.57 o -6 4 1 1.17 0.22 0.46 o -5 4 1 10.18 9.96 0.49 o -4 4 1 4.60 4.33 0.31 o -3 4 1 72.06 68.15 1.12 o -2 4 1 9.16 7.10 0.39 o -1 4 1 586.09 589.64 7.71 o 0 4 1 0.07 -0.06 0.04 o 1 4 1 143.83 177.82 4.25 o 2 4 1 27.93 24.23 0.62 o 3 4 1 75.27 73.68 5.59 o 4 4 1 2.22 3.15 0.31 o 5 4 1 25.49 25.53 1.20 o -6 5 1 8.01 8.92 0.94 o -5 5 1 7.89 7.26 0.76 o -4 5 1 67.35 65.15 1.77 o -3 5 1 4.47 3.59 0.22 o -2 5 1 2.47 1.72 0.16 o -1 5 1 171.84 172.80 2.43 o 0 5 1 170.50 149.19 2.78 o 1 5 1 35.49 30.18 0.85 o 2 5 1 21.78 15.50 0.61 o 3 5 1 0.49 0.62 0.27 o -6 6 1 0.07 0.61 0.52 o -5 6 1 62.20 61.91 2.21 o -4 6 1 0.27 0.13 0.15 o -3 6 1 178.09 182.21 3.31 o -2 6 1 17.20 16.44 0.44 o -1 6 1 70.67 62.95 1.90 o 0 6 1 170.61 166.98 3.15 o 1 6 1 24.69 20.48 0.73 o 2 6 1 30.24 30.39 1.03 o 3 6 1 7.38 7.73 0.64 o 4 6 1 5.69 5.20 0.90 o -5 7 1 62.32 57.86 2.14 o -4 7 1 0.71 0.45 0.16 o -3 7 1 23.81 25.99 0.80 o -2 7 1 17.13 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186.31 2.64 o -1 -4 2 217.71 224.69 3.06 o 0 -4 2 250.19 234.58 3.20 o 1 -4 2 0.45 0.49 0.23 o 2 -4 2 0.44 0.33 0.42 o 3 -4 2 121.70 119.21 1.81 o 4 -4 2 243.48 247.08 6.46 o 5 -4 2 0.27 0.16 0.23 o 6 -4 2 48.59 46.11 2.01 o -5 -3 2 0.85 1.28 0.59 o -4 -3 2 41.00 46.06 1.26 o -3 -3 2 39.22 38.28 0.74 o -2 -3 2 32.41 34.38 1.23 o -1 -3 2 389.10 397.53 5.23 o 0 -3 2 173.13 168.23 2.31 o 1 -3 2 235.80 285.03 3.80 o 2 -3 2 1225.67 1258.00 16.25 o 3 -3 2 0.08 0.13 0.09 o 4 -3 2 0.57 0.32 0.12 o 5 -3 2 48.17 41.67 2.65 o 6 -3 2 0.04 0.31 0.46 o -6 -2 2 2.98 3.71 0.43 o -5 -2 2 1.79 2.38 0.34 o -4 -2 2 63.56 62.76 1.41 o -3 -2 2 4.49 4.53 0.22 o -2 -2 2 988.86 1104.93 14.29 o -1 -2 2 138.02 133.56 2.20 o 0 -2 2 330.25 298.09 3.90 o 1 -2 2 3075.87 2853.12 48.18 o 2 -2 2 16.09 14.74 0.48 o 3 -2 2 184.86 182.74 5.78 o 4 -2 2 26.33 20.19 0.52 o 5 -2 2 243.53 234.12 5.92 o 6 -2 2 0.36 0.46 0.42 o -6 -1 2 4.70 6.45 0.90 o -5 -1 2 248.45 270.76 4.84 o -4 -1 2 138.66 140.79 2.65 o -3 -1 2 238.16 259.37 4.17 o -2 -1 2 818.55 866.91 11.22 o -1 -1 2 192.06 158.35 2.55 o 0 -1 2 108.54 119.19 1.62 o 1 -1 2 708.11 734.27 9.51 o 2 -1 2 15.84 13.48 0.30 o 3 -1 2 230.34 232.71 3.20 o 4 -1 2 197.42 196.19 2.81 o 5 -1 2 55.86 48.81 1.86 o 6 -1 2 1.75 1.66 0.52 o -6 0 2 16.15 13.81 0.85 o -5 0 2 29.89 33.86 0.98 o -4 0 2 131.54 114.69 5.68 o -3 0 2 15.65 15.84 0.36 o -2 0 2 736.59 774.99 10.04 o -1 0 2 862.95 873.16 18.72 o 0 0 2 13.27 13.73 0.23 o 1 0 2 933.97 1050.98 13.53 o 2 0 2 172.24 174.14 2.38 o 3 0 2 144.00 144.93 2.08 o 4 0 2 4.31 3.49 0.22 o 5 0 2 198.27 208.82 4.71 o 6 0 2 0.13 -0.52 0.37 o -6 1 2 1.12 1.89 0.63 o -5 1 2 22.88 17.77 1.10 o -4 1 2 16.01 12.94 0.49 o -3 1 2 381.30 391.19 5.20 o -2 1 2 15.36 11.74 0.27 o -1 1 2 3875.85 3753.46 63.05 o 0 1 2 98.40 91.26 1.52 o 2 1 2 15.23 18.48 0.38 o 3 1 2 209.96 214.98 2.98 o 4 1 2 59.66 59.18 1.42 o 5 1 2 47.97 47.15 1.21 o 6 1 2 0.04 -0.44 0.44 o -6 2 2 20.05 21.38 1.13 o -5 2 2 22.11 18.36 0.67 o -4 2 2 12.97 10.40 0.43 o -3 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