#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212657.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_2212657_Fobs loop_ _publ_author_name 'Sun, Min' 'Chen, Guang' 'Ling, Bao-Ping' 'Liu, Yu-Xia' _publ_section_title ; 2-[4-(Diethylamino)phenyl]-1-ethylimidazo[4,5-f][1,10]phenanthroline ; _journal_coeditor_code OM2095 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1210 _journal_page_last o1211 _journal_volume 63 _journal_year 2007 _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 101.019 _cell_angle_gamma 90.000 _cell_length_a 18.4123 _cell_length_b 15.3959 _cell_length_c 9.2356 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file om2095Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030303D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.37 _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 2 0 0 2282.82 2105.28 43.28 o 3 0 0 3444.85 3293.77 66.75 o 4 0 0 28154.63 27393.16 262.83 o 5 0 0 198.69 147.58 51.11 o 6 0 0 412.18 388.51 56.32 o 7 0 0 526.30 548.61 61.54 o 8 0 0 6374.88 6462.90 149.67 o 9 0 0 22.55 27.12 55.28 o 10 0 0 692.03 688.38 79.79 o 11 0 0 743.08 756.69 88.65 o 12 0 0 477.10 480.30 89.18 o 13 0 0 21.83 111.60 81.87 o 14 0 0 9.19 -98.04 81.35 o 15 0 0 13.34 33.43 54.50 o 16 0 0 4.79 -27.12 74.57 o 17 0 0 4.99 -43.81 73.53 o 18 0 0 2.46 -34.42 86.05 o 19 0 0 42.05 177.83 94.91 o 20 0 0 8.66 59.45 97.52 o 2 1 0 2514.05 2537.34 37.90 o 3 1 0 2088.48 2028.63 41.28 o 4 1 0 661.88 654.41 32.54 o 5 1 0 37.43 15.22 33.09 o 6 1 0 1153.28 1112.64 49.75 o 7 1 0 7094.54 7036.04 104.91 o 8 1 0 749.38 793.31 51.99 o 9 1 0 206.52 199.44 43.60 o 10 1 0 46.14 31.44 42.99 o 11 1 0 0.43 -12.56 35.00 o 12 1 0 21.72 0.67 55.10 o 13 1 0 13.13 18.26 45.45 o 14 1 0 170.31 136.16 46.60 o 15 1 0 123.08 82.44 49.78 o 16 1 0 14.76 19.92 48.22 o 17 1 0 3.92 47.81 56.26 o 18 1 0 6.84 46.89 60.10 o 19 1 0 18.29 158.83 165.05 o 21 1 0 41.02 336.82 198.69 o 0 2 0 57.68 49.02 23.99 o 1 2 0 5458.43 5097.67 83.18 o 2 2 0 2794.23 2782.07 38.91 o 3 2 0 979.45 886.13 35.67 o 4 2 0 1316.88 1313.39 42.53 o 5 2 0 138.56 95.74 32.39 o 6 2 0 232.10 258.22 34.11 o 7 2 0 153.33 145.85 31.59 o 8 2 0 5.38 -16.57 31.96 o 9 2 0 6037.79 6246.11 93.49 o 10 2 0 668.68 732.00 45.22 o 11 2 0 2.60 -30.77 38.19 o 12 2 0 422.92 390.29 49.26 o 13 2 0 4.73 11.43 46.65 o 14 2 0 104.83 131.09 58.99 o 15 2 0 74.61 46.15 48.37 o 16 2 0 361.27 357.67 54.61 o 17 2 0 851.45 789.99 75.79 o 18 2 0 7.34 88.04 58.09 o 19 2 0 17.28 73.53 129.07 o 20 2 0 23.15 89.63 129.85 o 21 2 0 0.20 55.28 68.95 o 1 3 0 2899.20 2786.71 59.55 o 2 3 0 7190.60 7071.44 110.30 o 3 3 0 5976.57 5993.13 85.15 o 4 3 0 76.28 83.42 45.12 o 5 3 0 939.18 935.44 43.43 o 6 3 0 35.70 54.52 33.00 o 7 3 0 427.59 513.81 39.85 o 8 3 0 19.73 11.75 32.96 o 9 3 0 26.40 28.02 38.38 o 10 3 0 215.43 183.84 39.40 o 11 3 0 72.09 67.89 40.16 o 12 3 0 35.85 17.95 44.59 o 13 3 0 228.29 236.00 50.21 o 14 3 0 1530.49 1560.05 74.46 o 15 3 0 87.84 89.91 55.03 o 16 3 0 15.67 58.70 45.12 o 17 3 0 2.81 -36.31 47.94 o 18 3 0 12.86 47.10 61.90 o 19 3 0 77.62 165.75 66.73 o 20 3 0 0.53 36.00 59.73 o 21 3 0 4.15 69.41 140.28 o 0 4 0 24.58 -25.82 46.41 o 1 4 0 0.00 12.37 44.23 o 2 4 0 201.47 205.62 50.05 o 3 4 0 102.67 143.16 87.87 o 4 4 0 3604.85 3551.95 80.34 o 5 4 0 1531.27 1511.14 51.59 o 6 4 0 183.25 188.50 25.10 o 7 4 0 349.37 370.34 30.05 o 8 4 0 910.48 937.65 50.88 o 9 4 0 409.32 495.42 44.84 o 10 4 0 548.87 512.50 49.78 o 11 4 0 68.06 23.06 49.26 o 12 4 0 58.98 20.86 46.75 o 13 4 0 11.34 15.37 53.78 o 14 4 0 51.09 108.75 53.44 o 15 4 0 1914.95 1753.11 77.59 o 16 4 0 821.89 750.27 62.18 o 17 4 0 111.72 18.21 48.39 o 18 4 0 378.85 399.56 68.54 o 19 4 0 4.63 -10.93 60.42 o 20 4 0 8.08 -6.07 61.87 o 1 5 0 376.85 435.42 53.78 o 2 5 0 301.75 336.62 52.22 o 3 5 0 702.04 760.54 54.22 o 4 5 0 81.19 36.87 56.06 o 5 5 0 2853.60 2953.18 80.55 o 6 5 0 96.29 55.75 47.18 o 7 5 0 349.77 346.18 32.28 o 8 5 0 884.83 939.96 38.32 o 9 5 0 0.58 1.59 30.03 o 10 5 0 375.83 413.76 39.01 o 11 5 0 2.44 3.11 38.24 o 12 5 0 23.94 55.88 40.30 o 13 5 0 1447.70 1291.21 87.71 o 14 5 0 59.06 73.89 56.35 o 15 5 0 111.07 130.99 52.11 o 16 5 0 61.40 35.98 51.18 o 17 5 0 12.39 -32.24 46.78 o 18 5 0 69.97 120.52 129.59 o 19 5 0 50.43 6.79 67.09 o 20 5 0 37.13 84.12 66.75 o 0 6 0 210.60 182.52 67.79 o 1 6 0 2412.91 2411.46 76.90 o 2 6 0 1723.99 1707.56 70.33 o 3 6 0 237.43 290.75 53.17 o 4 6 0 66.54 28.74 46.62 o 5 6 0 45.23 45.57 47.36 o 6 6 0 5780.17 6119.81 120.83 o 7 6 0 449.81 486.13 60.76 o 8 6 0 304.07 317.00 34.43 o 9 6 0 90.81 85.99 34.75 o 10 6 0 511.84 456.32 65.82 o 11 6 0 0.24 -85.73 57.15 o 12 6 0 34.48 82.57 68.07 o 13 6 0 21.53 -96.77 64.52 o 14 6 0 32.89 38.88 68.04 o 15 6 0 49.95 23.38 66.43 o 16 6 0 2.63 15.79 85.00 o 17 6 0 1.50 95.02 64.96 o 18 6 0 26.27 89.03 67.53 o 19 6 0 17.80 14.04 120.99 o 20 6 0 0.44 118.12 69.99 o 1 7 0 2231.11 2330.90 81.82 o 2 7 0 2550.44 2791.55 126.20 o 3 7 0 363.20 425.30 58.88 o 4 7 0 4682.75 4968.47 111.12 o 5 7 0 1485.67 1547.57 78.49 o 6 7 0 13.26 -63.51 47.65 o 7 7 0 13.74 -78.80 54.55 o 8 7 0 297.77 365.12 61.15 o 9 7 0 317.68 242.24 63.43 o 10 7 0 145.95 187.30 62.53 o 11 7 0 18.33 21.15 57.81 o 12 7 0 815.42 757.21 124.64 o 13 7 0 433.60 414.83 73.34 o 14 7 0 109.62 153.20 63.22 o 15 7 0 16.47 -23.93 120.73 o 16 7 0 5.57 -93.48 62.32 o 17 7 0 2.19 -46.51 60.68 o 18 7 0 0.17 65.44 197.91 o 0 8 0 1.37 122.03 87.61 o 1 8 0 19.53 16.98 60.45 o 2 8 0 773.33 719.91 71.51 o 3 8 0 693.12 843.06 69.14 o 4 8 0 700.74 839.15 72.52 o 5 8 0 371.72 454.11 60.36 o 6 8 0 420.35 421.03 72.16 o 7 8 0 402.04 495.38 71.87 o 8 8 0 201.55 148.93 69.56 o 9 8 0 540.94 527.05 74.59 o 10 8 0 977.40 930.08 83.25 o 11 8 0 625.81 625.31 115.77 o 12 8 0 30.94 79.82 68.48 o 13 8 0 88.66 -12.96 67.72 o 14 8 0 660.81 654.38 79.97 o 15 8 0 35.04 52.12 66.76 o 16 8 0 17.52 64.44 140.54 o 17 8 0 34.81 102.33 70.73 o 18 8 0 59.16 180.17 75.20 o 19 8 0 45.96 86.05 105.86 o 1 9 0 0.59 -25.83 84.74 o 2 9 0 160.95 117.99 82.66 o 3 9 0 1.80 -12.59 60.83 o 4 9 0 586.01 591.71 71.14 o 5 9 0 426.54 409.94 105.60 o 6 9 0 177.67 151.00 71.04 o 7 9 0 8.63 -12.84 97.78 o 8 9 0 18.96 69.59 62.51 o 9 9 0 460.62 491.60 80.92 o 10 9 0 956.93 922.28 91.47 o 11 9 0 1032.54 917.05 87.37 o 12 9 0 0.42 50.12 67.09 o 13 9 0 117.38 196.76 72.53 o 14 9 0 1.81 -42.25 90.48 o 15 9 0 9.67 23.37 65.26 o 16 9 0 38.35 26.43 81.09 o 17 9 0 0.82 28.89 95.69 o 18 9 0 0.72 -20.86 103.26 o 0 10 0 4.53 60.49 101.17 o 1 10 0 0.03 -43.79 65.01 o 2 10 0 175.22 239.70 67.80 o 3 10 0 5.29 -18.53 61.79 o 4 10 0 1.69 20.93 72.84 o 5 10 0 184.35 237.30 81.87 o 6 10 0 41.98 11.62 71.98 o 7 10 0 14.19 64.41 68.72 o 8 10 0 2.65 39.57 76.40 o 9 10 0 4.61 7.44 83.55 o 10 10 0 2.21 79.09 76.56 o 11 10 0 87.72 135.43 71.10 o 12 10 0 347.00 310.85 109.51 o 13 10 0 56.06 37.54 68.24 o 14 10 0 327.25 257.34 75.21 o 15 10 0 83.16 92.28 72.54 o 16 10 0 0.31 39.03 71.49 o 17 10 0 7.13 59.45 95.96 o 18 10 0 110.24 173.14 116.29 o 1 11 0 89.13 129.13 74.82 o 2 11 0 50.96 59.35 75.28 o 3 11 0 201.35 263.90 79.64 o 4 11 0 91.63 118.25 77.80 o 5 11 0 10.42 144.57 79.85 o 6 11 0 490.99 505.33 131.94 o 7 11 0 284.06 361.92 129.33 o 8 11 0 2.48 -109.95 73.30 o 9 11 0 41.43 40.95 72.67 o 10 11 0 96.39 41.89 138.20 o 11 11 0 80.15 69.12 82.29 o 12 11 0 4.37 -35.34 70.21 o 13 11 0 211.20 104.70 76.52 o 14 11 0 18.37 16.33 86.83 o 15 11 0 89.83 64.89 78.49 o 16 11 0 10.27 -147.06 103.78 o 17 11 0 0.13 30.77 103.78 o 0 12 0 64.13 -46.41 113.16 o 1 12 0 276.13 244.21 88.65 o 2 12 0 409.21 356.98 84.45 o 3 12 0 216.21 310.43 109.51 o 4 12 0 863.16 915.08 165.84 o 5 12 0 205.79 254.59 86.35 o 6 12 0 27.83 24.69 75.69 o 7 12 0 55.18 13.79 79.67 o 8 12 0 5.98 30.22 74.65 o 9 12 0 182.67 105.75 76.25 o 10 12 0 53.84 92.18 101.17 o 11 12 0 127.81 116.31 73.94 o 12 12 0 22.48 95.90 80.55 o 13 12 0 9.15 -17.41 143.15 o 14 12 0 21.04 143.67 83.05 o 15 12 0 28.44 105.86 108.47 o 16 12 0 0.16 -25.55 115.25 o 1 13 0 0.36 36.93 114.21 o 2 13 0 935.43 858.85 99.97 o 3 13 0 374.10 424.69 86.29 o 4 13 0 197.69 147.82 84.23 o 5 13 0 668.49 611.02 86.47 o 6 13 0 0.01 -20.00 78.26 o 7 13 0 12.51 -1.97 77.98 o 8 13 0 172.10 103.06 78.87 o 9 13 0 1.99 46.01 74.68 o 10 13 0 302.25 230.05 88.92 o 11 13 0 4.26 63.78 74.83 o 12 13 0 35.62 110.50 82.28 o 13 13 0 15.19 -109.51 119.42 o 14 13 0 51.26 73.01 119.94 o 0 14 0 21.19 -16.69 114.21 o 1 14 0 180.86 160.11 83.15 o 2 14 0 495.84 473.61 85.34 o 3 14 0 220.41 252.73 84.70 o 4 14 0 285.09 354.22 156.45 o 5 14 0 215.86 146.54 76.87 o 6 14 0 102.52 134.69 80.66 o 7 14 0 231.25 186.48 75.75 o 8 14 0 0.06 -62.65 74.68 o 9 14 0 13.57 81.54 152.54 o 10 14 0 130.70 11.25 79.37 o 11 14 0 0.58 99.14 84.47 o 12 14 0 0.15 100.65 129.85 o 13 14 0 27.39 21.90 126.20 o 1 15 0 147.94 76.13 76.91 o 2 15 0 25.08 86.14 74.92 o 3 15 0 220.30 136.57 88.92 o 4 15 0 78.57 103.38 81.75 o 5 15 0 136.41 192.57 77.61 o 6 15 0 20.16 109.65 93.87 o 7 15 0 8.56 39.90 79.96 o 8 15 0 0.77 131.68 169.23 o 9 15 0 1.10 80.92 101.95 o 10 15 0 101.37 484.61 325.67 o 11 15 0 21.75 -164.79 127.77 o 12 15 0 50.32 -57.36 112.64 o 0 16 0 448.00 576.78 133.50 o 1 16 0 20.70 39.34 80.57 o 2 16 0 4.45 -66.69 76.68 o 3 16 0 21.10 -46.85 81.29 o 4 16 0 28.22 67.51 76.68 o 5 16 0 54.85 63.41 74.85 o 6 16 0 19.34 159.78 80.20 o 7 16 0 2.82 91.50 84.41 o 8 16 0 36.87 121.86 183.05 o 9 16 0 0.43 42.03 80.05 o 10 16 0 33.77 -157.49 128.81 o 1 17 0 23.59 126.78 117.08 o 2 17 0 0.20 60.20 80.23 o 3 17 0 23.44 100.11 75.42 o 4 17 0 26.85 3.03 80.31 o 5 17 0 61.59 137.16 82.18 o 6 17 0 3.79 -46.17 76.09 o 7 17 0 46.16 24.88 163.49 o 0 18 0 1.03 86.05 108.47 o 1 18 0 16.44 -25.78 78.77 o 2 18 0 4.87 -36.39 78.59 o 3 18 0 2.31 -80.55 82.40 o -21 1 1 0.17 6.96 63.10 o -20 1 1 30.49 113.56 89.44 o -19 1 1 4.10 -93.19 62.13 o -18 1 1 15.28 49.25 59.36 o -17 1 1 13.76 14.15 62.64 o -16 1 1 388.18 390.66 81.09 o -15 1 1 210.44 191.99 105.60 o -14 1 1 5.28 -0.08 44.89 o -13 1 1 174.92 175.10 36.88 o -12 1 1 22.22 19.47 45.68 o -11 1 1 43.33 40.46 34.95 o -10 1 1 66.24 66.59 31.74 o -9 1 1 3526.96 3683.47 70.10 o -8 1 1 559.06 516.48 34.69 o -7 1 1 37.92 42.80 28.36 o -6 1 1 204.75 175.90 26.64 o -5 1 1 19.07 -32.60 25.91 o -4 1 1 866.95 805.32 37.60 o -3 1 1 1587.35 1614.18 35.54 o -2 1 1 4735.01 4635.66 47.92 o -1 1 1 9124.20 8953.55 77.74 o 0 1 1 5993.02 5844.46 67.48 o 1 1 1 1280.16 1220.30 40.68 o 2 1 1 13994.63 13369.20 91.49 o 3 1 1 120.00 95.65 29.69 o 4 1 1 13542.95 13256.15 146.59 o 5 1 1 2.21 30.25 46.41 o 6 1 1 471.96 436.83 42.16 o 7 1 1 125.56 77.37 38.16 o 8 1 1 131.53 173.90 40.19 o 9 1 1 133.52 160.63 70.14 o 10 1 1 149.10 150.06 48.07 o 11 1 1 105.38 123.29 52.06 o 12 1 1 21.99 40.16 65.71 o 13 1 1 358.08 335.84 86.05 o 14 1 1 94.73 233.63 89.70 o 15 1 1 0.98 -10.27 54.92 o 16 1 1 549.31 505.02 56.49 o 17 1 1 34.17 83.64 47.88 o 18 1 1 19.31 59.32 65.45 o 20 1 1 0.80 155.41 95.43 o -21 2 1 0.19 182.65 191.39 o -20 2 1 2.31 71.40 144.45 o -19 2 1 0.66 87.16 150.71 o -18 2 1 1.62 154.44 124.90 o -16 2 1 2.07 0.37 55.47 o -15 2 1 0.80 14.73 48.23 o -14 2 1 150.82 139.21 47.70 o -13 2 1 230.68 247.48 57.82 o -12 2 1 5.86 11.48 41.21 o -11 2 1 341.23 397.39 45.11 o -10 2 1 0.21 26.89 34.50 o -8 2 1 190.65 229.50 34.34 o -7 2 1 88.26 86.75 29.87 o -6 2 1 808.96 819.20 41.53 o -5 2 1 2364.10 2383.29 53.94 o -4 2 1 364.23 310.13 34.70 o -3 2 1 1142.48 1136.07 38.50 o -2 2 1 9254.45 8937.21 173.40 o -1 2 1 1187.08 1163.71 28.11 o 0 2 1 5961.73 5883.84 63.96 o 1 2 1 776.07 789.75 24.36 o 2 2 1 17420.56 16801.99 175.26 o 3 2 1 487.61 501.73 31.89 o 4 2 1 1987.51 1865.15 42.76 o 5 2 1 306.73 253.01 32.71 o 6 2 1 639.19 695.95 37.93 o 7 2 1 328.53 309.89 33.20 o 8 2 1 555.55 560.65 49.70 o 9 2 1 219.15 253.44 48.11 o 10 2 1 710.54 732.96 59.40 o 11 2 1 938.72 918.88 66.28 o 12 2 1 0.62 -19.49 45.59 o 13 2 1 95.27 96.12 48.38 o 14 2 1 88.94 38.23 48.17 o 15 2 1 24.69 -4.81 59.77 o 16 2 1 56.88 50.08 48.28 o 17 2 1 109.38 71.19 48.19 o 18 2 1 59.92 51.03 46.48 o 20 2 1 7.64 84.46 161.40 o -21 3 1 3.21 170.52 234.93 o -20 3 1 29.21 173.64 115.51 o -19 3 1 2.07 91.36 65.42 o -18 3 1 74.36 77.45 124.12 o -17 3 1 153.40 102.49 62.07 o -16 3 1 517.27 564.09 72.67 o -15 3 1 337.76 268.84 64.84 o -14 3 1 14.68 84.67 83.96 o -13 3 1 90.78 88.73 47.48 o -12 3 1 173.22 120.05 46.31 o -11 3 1 77.80 116.98 40.34 o -10 3 1 1077.64 1124.97 52.69 o -9 3 1 408.84 410.74 52.11 o -8 3 1 44.94 53.92 42.03 o -7 3 1 438.17 396.81 63.88 o -6 3 1 202.51 190.13 38.38 o -5 3 1 16.68 -49.65 33.10 o -4 3 1 2563.11 2479.95 56.88 o -3 3 1 2327.00 2326.63 53.11 o -2 3 1 2491.46 2461.24 81.18 o -1 3 1 3402.16 3419.25 54.01 o 0 3 1 903.04 866.95 30.74 o 1 3 1 6340.50 6311.49 77.53 o 2 3 1 4629.36 4614.33 53.19 o 3 3 1 220.53 235.04 29.06 o 4 3 1 719.95 758.27 32.94 o 5 3 1 3637.41 3548.27 64.36 o 6 3 1 46.83 47.21 24.72 o 7 3 1 247.46 191.65 28.91 o 8 3 1 3.35 -12.61 27.49 o 9 3 1 2259.40 2344.07 56.88 o 10 3 1 171.42 216.29 34.55 o 11 3 1 19.72 -7.88 36.99 o 12 3 1 0.00 -55.04 36.69 o 13 3 1 0.14 -22.42 40.43 o 14 3 1 338.00 341.34 46.79 o 15 3 1 1762.93 1779.63 68.48 o 16 3 1 245.96 314.41 55.31 o 17 3 1 191.25 239.34 54.12 o 18 3 1 10.34 84.90 51.24 o 19 3 1 36.34 20.01 63.91 o 20 3 1 6.74 97.00 96.48 o -20 4 1 0.87 86.44 63.35 o -19 4 1 1.51 125.76 64.01 o -18 4 1 380.42 373.15 68.21 o -17 4 1 67.10 153.56 64.11 o -16 4 1 148.10 155.79 63.78 o -15 4 1 293.40 289.72 93.61 o -14 4 1 1893.37 1685.72 96.05 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