#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218771.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_2218771_Fobs loop_ _publ_author_name 'Wang, Jun Jie' 'Zhang, Xian' 'Zhang, Bao Qin' 'Wang, Gang' 'Yu, Xiao Qiang' _publ_section_title ; 9-Ethyl-3,6-diformyl-9H-carbazole ; _journal_coeditor_code NC2104 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1293 _journal_volume 64 _journal_year 2008 _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 100.510 _cell_angle_gamma 90.000 _cell_length_a 13.5475 _cell_length_b 6.6954 _cell_length_c 14.1840 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file nc2104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yuxiaoqiang01 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 155.65 _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 4 0 0 32.52 38.03 0.99 o 6 0 0 12.88 14.03 0.83 o 8 0 0 130.00 123.90 1.51 o 10 0 0 758.26 791.18 23.98 o 12 0 0 12.60 16.52 1.19 o 1 1 0 131.94 123.37 1.57 o 2 1 0 143.57 125.41 2.31 o 3 1 0 947.26 886.99 12.81 o 4 1 0 195.98 160.74 3.61 o 5 1 0 20.87 26.06 0.47 o 6 1 0 13.28 8.99 0.39 o 7 1 0 34.41 33.47 0.57 o 8 1 0 1011.29 1049.36 6.91 o 9 1 0 249.04 257.66 3.40 o 10 1 0 41.73 39.46 1.15 o 11 1 0 1.45 3.22 0.59 o 12 1 0 0.57 -0.61 0.61 o 13 1 0 43.60 48.12 2.01 o 14 1 0 99.85 101.13 2.92 o 15 1 0 2.03 1.80 0.89 o 0 2 0 3631.05 3443.15 36.06 o 1 2 0 781.83 733.74 5.69 o 2 2 0 275.48 280.00 2.73 o 3 2 0 204.68 195.04 2.40 o 4 2 0 669.96 702.63 7.37 o 5 2 0 914.21 950.26 9.80 o 6 2 0 11.83 13.45 0.55 o 7 2 0 23.38 17.41 0.50 o 8 2 0 3.40 3.82 0.44 o 9 2 0 15.64 11.98 1.12 o 10 2 0 2.83 2.36 0.40 o 11 2 0 27.85 25.90 0.89 o 12 2 0 46.59 48.48 1.17 o 13 2 0 0.64 -0.76 0.76 o 14 2 0 0.13 0.69 0.84 o 15 2 0 12.54 12.50 1.30 o 16 2 0 0.06 -0.13 0.86 o 1 3 0 287.88 294.80 2.90 o 2 3 0 1189.37 1138.04 8.48 o 3 3 0 436.71 477.67 3.86 o 4 3 0 268.97 284.22 3.00 o 5 3 0 21.90 20.66 0.74 o 6 3 0 2.05 0.16 0.38 o 7 3 0 41.96 44.11 1.92 o 8 3 0 0.72 0.61 0.65 o 9 3 0 12.83 12.82 1.23 o 10 3 0 144.57 141.50 3.85 o 11 3 0 49.48 55.88 1.72 o 12 3 0 50.52 46.66 1.20 o 13 3 0 5.58 4.42 0.56 o 14 3 0 30.05 33.46 2.32 o 15 3 0 1.10 1.47 0.93 o 16 3 0 2.01 1.25 1.00 o 0 4 0 76.94 80.82 2.27 o 1 4 0 345.54 376.36 3.75 o 2 4 0 5.82 3.29 0.33 o 3 4 0 172.96 187.29 1.93 o 4 4 0 76.80 69.67 1.42 o 5 4 0 213.64 227.32 2.73 o 6 4 0 240.93 250.47 5.80 o 7 4 0 6.25 8.93 0.79 o 8 4 0 120.06 118.34 4.41 o 9 4 0 28.95 24.36 1.80 o 10 4 0 68.71 60.77 2.66 o 11 4 0 2.60 3.65 1.02 o 12 4 0 4.00 3.07 1.00 o 13 4 0 0.25 -0.56 0.56 o 14 4 0 0.28 1.33 0.70 o 15 4 0 2.89 3.81 0.78 o 1 5 0 19.51 18.69 0.73 o 2 5 0 5.33 7.76 1.31 o 3 5 0 0.07 -0.13 0.40 o 4 5 0 78.37 71.16 1.42 o 5 5 0 0.22 -0.02 0.50 o 6 5 0 9.99 10.94 0.91 o 7 5 0 63.83 63.26 1.93 o 8 5 0 1.05 0.13 0.64 o 9 5 0 1.98 0.58 0.74 o 10 5 0 0.54 1.62 0.87 o 11 5 0 0.01 -0.33 0.87 o 12 5 0 1.17 1.34 0.97 o 13 5 0 3.75 2.94 1.21 o 14 5 0 23.96 26.03 1.50 o 0 6 0 154.69 151.92 3.45 o 1 6 0 81.92 80.14 1.61 o 2 6 0 14.91 14.27 0.76 o 3 6 0 3.95 3.27 0.64 o 4 6 0 0.07 0.61 0.82 o 5 6 0 38.57 40.16 2.21 o 6 6 0 1.09 0.73 0.62 o 7 6 0 0.25 0.34 0.64 o 8 6 0 0.27 2.36 1.08 o 9 6 0 0.13 1.06 0.91 o 10 6 0 0.29 1.86 1.00 o 11 6 0 0.16 -0.43 1.04 o 12 6 0 2.06 1.82 1.25 o 1 7 0 0.00 0.23 0.66 o 2 7 0 86.56 92.07 3.67 o 3 7 0 48.71 51.94 1.87 o 4 7 0 5.87 6.13 0.87 o 5 7 0 5.20 4.58 0.82 o 6 7 0 2.33 2.17 1.50 o 7 7 0 0.24 1.03 0.76 o 8 7 0 1.93 3.07 0.87 o 9 7 0 7.63 8.18 1.53 o 10 7 0 0.00 1.95 0.91 o 0 8 0 0.98 -0.02 0.99 o 1 8 0 0.29 0.87 1.06 o 2 8 0 2.82 4.02 1.27 o 3 8 0 0.00 -0.04 1.08 o 4 8 0 0.97 -0.40 1.34 o 5 8 0 0.28 -0.70 0.70 o 6 8 0 3.05 5.77 1.04 o -13 0 1 288.11 295.91 5.42 o -11 0 1 0.29 -0.37 0.58 o -9 0 1 458.99 471.58 5.30 o -7 0 1 91.60 112.59 1.64 o -5 0 1 780.72 784.89 11.28 o -1 0 1 2103.17 2097.33 32.59 o 3 0 1 8119.25 8592.94 87.19 o 5 0 1 735.10 736.57 5.46 o 7 0 1 56.93 54.08 0.90 o 9 0 1 45.21 44.18 1.26 o 11 0 1 62.85 62.13 1.95 o 13 0 1 171.70 194.69 3.99 o -16 1 1 2.37 2.79 0.95 o -15 1 1 7.00 5.17 0.99 o -14 1 1 0.07 -0.73 0.73 o -13 1 1 22.85 23.89 1.54 o -12 1 1 37.65 36.38 1.73 o -11 1 1 0.13 -0.39 0.39 o -10 1 1 198.10 194.15 2.82 o -9 1 1 7.03 6.94 0.52 o -8 1 1 48.60 55.18 0.78 o -7 1 1 92.03 94.29 0.96 o -6 1 1 237.76 243.17 2.95 o -5 1 1 46.46 59.48 1.56 o -4 1 1 1633.81 1562.16 22.07 o -3 1 1 111.86 126.63 2.37 o -2 1 1 249.80 228.99 3.72 o -1 1 1 588.73 579.43 4.45 o 0 1 1 1903.48 1873.68 20.91 o 1 1 1 5804.87 5743.34 82.03 o 2 1 1 6889.78 6951.13 70.99 o 3 1 1 369.31 331.51 3.61 o 4 1 1 543.21 552.59 4.80 o 5 1 1 2431.84 2463.59 20.16 o 6 1 1 157.62 165.73 1.54 o 7 1 1 158.48 149.08 1.47 o 8 1 1 0.50 -0.07 0.25 o 9 1 1 20.42 16.22 0.53 o 10 1 1 0.64 1.39 0.34 o 11 1 1 5.20 4.92 0.59 o 12 1 1 106.08 99.86 2.77 o 13 1 1 62.42 65.73 2.27 o 14 1 1 5.73 4.22 0.97 o 15 1 1 62.91 63.98 2.40 o -16 2 1 7.79 8.13 1.27 o -15 2 1 7.73 7.16 1.15 o -14 2 1 36.97 35.91 1.90 o -13 2 1 187.48 177.03 4.19 o -12 2 1 4.08 4.71 0.66 o -11 2 1 158.88 146.73 2.48 o -10 2 1 4.09 2.18 0.39 o -9 2 1 2.15 0.87 0.49 o -8 2 1 50.51 53.51 1.20 o -7 2 1 55.61 51.89 1.10 o -6 2 1 98.37 114.19 2.72 o -5 2 1 55.87 35.58 1.41 o -4 2 1 344.53 359.08 6.03 o -3 2 1 280.76 273.57 2.69 o -2 2 1 311.49 312.84 3.03 o -1 2 1 930.12 888.59 6.02 o 0 2 1 648.02 634.50 4.37 o 1 2 1 1719.73 1737.37 11.37 o 2 2 1 989.88 1000.54 8.61 o 3 2 1 128.80 125.07 2.15 o 4 2 1 12.74 10.97 0.54 o 5 2 1 66.42 57.89 1.31 o 6 2 1 300.14 337.07 4.02 o 7 2 1 40.02 51.58 0.88 o 8 2 1 0.06 0.67 0.47 o 9 2 1 262.77 272.51 3.67 o 10 2 1 4.88 6.07 0.50 o 11 2 1 10.28 10.49 0.62 o 12 2 1 0.02 -0.54 0.58 o 13 2 1 3.48 1.82 0.49 o 14 2 1 0.63 1.88 0.87 o 15 2 1 12.16 14.14 1.41 o 16 2 1 15.73 17.08 1.49 o -16 3 1 22.97 28.76 2.67 o -15 3 1 7.00 7.78 1.21 o -14 3 1 0.19 -0.56 0.80 o -13 3 1 1.55 2.30 0.60 o -12 3 1 21.34 21.21 0.90 o -11 3 1 1.55 0.19 0.42 o -10 3 1 1.30 -0.04 0.73 o -9 3 1 121.93 135.72 3.59 o -8 3 1 3.33 2.07 0.69 o -7 3 1 344.45 334.67 6.38 o -6 3 1 1.20 1.08 0.54 o -5 3 1 0.11 2.49 0.23 o -4 3 1 712.12 780.62 7.06 o -3 3 1 64.70 70.64 0.89 o -2 3 1 19.64 20.91 0.60 o -1 3 1 15.65 11.89 0.47 o 0 3 1 1132.85 1165.55 8.71 o 1 3 1 199.60 210.77 1.98 o 2 3 1 60.70 64.63 0.88 o 3 3 1 81.12 99.97 1.59 o 4 3 1 176.20 180.15 1.81 o 5 3 1 131.02 143.37 5.54 o 6 3 1 145.00 155.94 2.35 o 7 3 1 335.92 333.49 6.45 o 8 3 1 2.58 2.85 0.76 o 9 3 1 0.31 0.67 0.73 o 10 3 1 245.54 217.86 3.27 o 11 3 1 0.00 0.42 0.51 o 12 3 1 15.56 16.73 0.82 o 13 3 1 1.37 0.86 0.48 o 14 3 1 5.36 5.89 0.73 o 15 3 1 2.97 0.84 0.91 o 16 3 1 0.29 -0.37 0.95 o -15 4 1 12.93 14.87 1.53 o -14 4 1 0.24 0.57 0.66 o -13 4 1 0.68 -0.39 0.61 o -12 4 1 0.80 0.51 0.59 o -11 4 1 63.37 62.87 2.74 o -10 4 1 51.85 45.32 2.27 o -9 4 1 69.90 61.33 2.61 o -8 4 1 166.35 150.83 3.01 o -7 4 1 30.18 24.38 1.16 o -6 4 1 21.67 19.77 1.06 o -5 4 1 24.90 24.06 1.51 o -4 4 1 298.48 314.35 3.42 o -3 4 1 38.78 38.56 0.74 o -2 4 1 25.42 23.77 0.88 o -1 4 1 80.17 79.15 1.31 o 0 4 1 85.02 92.83 1.41 o 1 4 1 21.29 21.37 0.74 o 2 4 1 224.68 235.95 3.05 o 3 4 1 250.03 240.33 2.73 o 4 4 1 22.82 23.97 0.76 o 5 4 1 31.89 30.71 0.89 o 6 4 1 127.54 122.17 3.56 o 7 4 1 4.83 3.12 0.98 o 8 4 1 28.55 31.43 1.94 o 9 4 1 164.38 156.54 4.30 o 10 4 1 11.42 12.28 1.34 o 11 4 1 7.33 7.09 1.15 o 12 4 1 31.50 27.07 1.99 o 13 4 1 3.10 2.77 0.72 o 14 4 1 1.49 0.60 0.54 o 15 4 1 0.67 0.44 0.57 o -14 5 1 4.18 5.40 0.99 o -13 5 1 7.20 5.43 0.88 o -12 5 1 2.61 3.61 1.15 o -11 5 1 5.27 4.06 1.10 o -10 5 1 7.26 5.67 1.21 o -9 5 1 2.18 0.80 0.91 o -8 5 1 0.02 0.81 0.58 o -7 5 1 23.53 23.58 1.24 o -6 5 1 75.49 77.77 2.12 o -5 5 1 20.14 23.99 1.18 o -4 5 1 290.45 286.99 7.10 o -3 5 1 34.54 35.82 1.46 o -2 5 1 2.79 2.87 0.58 o -1 5 1 4.20 3.78 0.44 o 0 5 1 22.30 21.36 0.78 o 1 5 1 129.15 133.85 1.93 o 2 5 1 52.74 54.04 1.46 o 3 5 1 153.59 162.28 3.21 o 4 5 1 115.57 111.03 1.88 o 5 5 1 58.51 57.15 1.74 o 6 5 1 212.56 209.30 3.69 o 7 5 1 28.45 28.86 1.33 o 8 5 1 0.30 -0.09 0.52 o 9 5 1 0.00 0.21 0.57 o 10 5 1 3.56 2.60 1.04 o 11 5 1 4.39 2.08 1.04 o 12 5 1 1.24 0.26 0.97 o 13 5 1 4.59 4.84 1.27 o -12 6 1 2.03 2.39 0.87 o -11 6 1 0.01 0.11 0.89 o -10 6 1 0.01 -0.06 0.63 o -9 6 1 1.53 1.66 0.74 o -8 6 1 1.74 1.16 1.35 o -7 6 1 88.85 84.28 2.38 o -6 6 1 0.75 0.55 0.53 o -5 6 1 24.39 24.13 1.32 o -4 6 1 0.11 -0.52 0.52 o -3 6 1 9.18 9.65 0.89 o -2 6 1 162.38 162.44 3.12 o -1 6 1 85.83 95.26 1.76 o 0 6 1 44.93 40.17 0.98 o 1 6 1 26.16 25.81 1.20 o 2 6 1 15.04 15.42 0.96 o 3 6 1 14.61 11.81 0.89 o 4 6 1 22.12 24.04 1.84 o 5 6 1 4.33 4.28 1.06 o 6 6 1 0.09 -0.07 0.73 o 7 6 1 17.32 15.80 1.62 o 8 6 1 5.15 7.81 1.38 o 9 6 1 0.03 -0.39 0.86 o 10 6 1 0.88 1.40 1.02 o 11 6 1 0.10 0.02 1.02 o 12 6 1 9.26 14.88 1.88 o -10 7 1 26.06 40.11 2.58 o -9 7 1 31.33 38.27 1.92 o -8 7 1 39.62 47.05 2.03 o -7 7 1 0.93 0.77 0.76 o -6 7 1 37.45 40.53 3.01 o -5 7 1 12.17 13.03 3.28 o -4 7 1 5.23 6.20 0.90 o -3 7 1 2.52 2.54 0.74 o -2 7 1 0.81 0.51 0.65 o -1 7 1 24.60 26.82 1.37 o 0 7 1 12.48 14.28 2.22 o 1 7 1 273.81 265.86 4.35 o 2 7 1 4.93 5.11 0.65 o 3 7 1 1.95 1.46 0.70 o 4 7 1 16.52 19.28 1.82 o 5 7 1 11.57 11.83 1.54 o 6 7 1 2.66 3.01 1.15 o 7 7 1 22.03 23.22 2.07 o 8 7 1 8.87 10.14 1.64 o 9 7 1 5.06 7.14 1.54 o 10 7 1 0.81 -0.52 1.02 o -6 8 1 0.35 0.39 0.76 o -5 8 1 0.02 -0.55 0.70 o -4 8 1 1.05 0.91 0.80 o -3 8 1 5.46 4.87 1.30 o -2 8 1 6.93 7.65 1.45 o -1 8 1 1.75 1.41 1.15 o 0 8 1 2.67 3.61 0.84 o 1 8 1 9.86 11.37 1.60 o 2 8 1 21.66 22.27 2.03 o 3 8 1 5.09 4.95 1.32 o 4 8 1 0.34 -0.27 1.67 o 5 8 1 0.32 0.62 0.98 o 6 8 1 1.09 1.07 0.83 o -12 0 2 76.67 81.79 2.29 o -10 0 2 67.49 79.24 2.10 o -8 0 2 16.95 19.14 0.65 o -6 0 2 1284.39 1368.61 12.05 o -4 0 2 320.03 321.50 5.11 o -2 0 2 8304.52 8156.68 119.56 o 0 0 2 1915.80 1785.33 25.93 o 2 0 2 8121.59 7762.92 399.20 o 4 0 2 84.66 99.13 1.20 o 6 0 2 878.63 766.25 9.81 o 8 0 2 381.85 400.81 3.89 o 10 0 2 326.98 313.48 3.98 o 12 0 2 18.90 18.12 1.23 o -16 1 2 0.80 0.99 0.87 o -15 1 2 1.30 2.03 0.86 o -14 1 2 0.11 -0.04 0.74 o -13 1 2 6.36 6.29 0.71 o -12 1 2 397.80 392.32 7.01 o -11 1 2 129.33 130.92 3.13 o -10 1 2 14.33 14.20 0.78 o -9 1 2 10.54 10.99 0.60 o -8 1 2 13.34 10.59 0.45 o -7 1 2 640.19 735.49 6.37 o -6 1 2 1122.41 1101.05 9.18 o -5 1 2 145.16 124.78 2.52 o -4 1 2 8.51 7.63 0.41 o -3 1 2 61.48 58.93 0.76 o -2 1 2 71.71 62.84 0.74 o -1 1 2 1217.98 1184.18 7.88 o 0 1 2 5452.29 5356.43 44.58 o 1 1 2 1166.25 1197.07 12.01 o 2 1 2 24226.91 24937.39 329.14 o 3 1 2 8909.01 9001.08 74.10 o 4 1 2 1161.90 1173.17 9.84 o 5 1 2 78.45 91.74 1.21 o 6 1 2 0.19 0.38 0.18 o 7 1 2 299.78 310.59 3.28 o 8 1 2 135.10 138.08 1.55 o 9 1 2 58.91 55.58 0.85 o 10 1 2 26.83 22.88 0.70 o 11 1 2 41.01 42.72 0.93 o 12 1 2 42.60 45.28 1.39 o 13 1 2 11.70 13.75 1.17 o 14 1 2 20.24 24.56 1.58 o 15 1 2 4.45 4.35 1.02 o -17 2 2 15.64 16.86 1.58 o -16 2 2 0.49 1.92 1.02 o -15 2 2 24.27 23.54 1.79 o -14 2 2 1.90 3.36 1.61 o -13 2 2 0.70 1.28 0.84 o -12 2 2 34.53 35.48 1.28 o -11 2 2 149.70 147.91 3.71 o -10 2 2 15.03 16.40 0.70 o -9 2 2 185.71 179.07 3.04 o -8 2 2 13.74 14.13 0.57 o -7 2 2 193.58 205.87 2.21 o -6 2 2 0.35 1.13 0.47 o -5 2 2 875.82 905.19 13.61 o -4 2 2 599.24 653.77 7.00 o -3 2 2 389.76 406.29 3.97 o -2 2 2 280.51 271.61 2.33 o -1 2 2 10.63 9.94 0.41 o 0 2 2 17.48 16.74 0.35 o 1 2 2 1178.85 1168.05 8.58 o 2 2 2 365.63 389.39 3.58 o 3 2 2 5.90 8.36 0.83 o 4 2 2 102.49 97.90 1.61 o 5 2 2 528.59 538.07 4.90 o 6 2 2 13.52 20.85 0.94 o 7 2 2 48.85 52.92 1.12 o 8 2 2 1.73 1.45 0.39 o 9 2 2 8.49 9.01 0.64 o 10 2 2 22.30 21.78 0.98 o 11 2 2 59.21 56.96 1.24 o 12 2 2 171.55 168.98 2.46 o 13 2 2 0.14 -0.11 0.44 o 14 2 2 3.10 0.74 0.84 o 15 2 2 11.12 9.77 1.25 o 16 2 2 2.70 1.38 1.00 o -16 3 2 6.65 6.99 2.97 o -15 3 2 6.26 6.27 1.48 o -14 3 2 43.09 43.97 2.91 o -13 3 2 1.08 1.41 0.60 o -12 3 2 5.87 4.82 0.78 o -11 3 2 1.75 0.13 0.39 o -10 3 2 11.70 10.61 1.54 o -9 3 2 75.89 74.57 2.53 o -8 3 2 12.74 16.76 1.34 o -7 3 2 138.98 148.55 3.63 o -6 3 2 205.22 224.29 3.49 o -5 3 2 19.56 23.95 1.01 o -4 3 2 31.34 36.75 0.70 o -3 3 2 1181.61 1208.32 9.11 o -2 3 2 15.27 16.73 0.50 o -1 3 2 56.48 51.80 0.79 o 0 3 2 126.47 133.35 1.42 o 1 3 2 164.60 203.49 2.23 o 2 3 2 53.91 60.70 1.03 o 3 3 2 7.12 3.94 0.29 o 4 3 2 69.48 73.74 4.76 o 5 3 2 150.95 173.21 3.33 o 6 3 2 53.19 46.48 1.27 o 7 3 2 37.98 40.69 1.33 o 8 3 2 34.23 37.11 1.90 o 9 3 2 0.08 0.71 0.74 o 10 3 2 139.30 128.73 2.38 o 11 3 2 1.95 0.73 0.54 o 12 3 2 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