#------------------------------------------------------------------------------ #$Date: 2011-09-16 16:46:08 +0100 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: svn://www.crystallography.net/cod/hkl/2/2011153.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_2011153_Fobs loop_ _publ_author_name 'Inouye, Yoshinobu' 'Sakaino, Yoshiko' _publ_section_title ; Red, orange and yellow crystals of 4,5-bis(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazole ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 884 _journal_page_last 887 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _exptl_crystal_F_000 1680.00 _[local]_cod_data_source_file oa10991sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1A(ETOH) FINAL 00/01/11' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 637.24 629.23 12.76 o 4 0 0 657.89 777.93 17.33 o 6 0 0 10997.30 10305.45 115.51 o 8 0 0 1616.99 1691.83 36.51 o 10 0 0 4311.05 4846.11 138.86 o 12 0 0 2488.59 2893.76 58.81 o 14 0 0 814.98 838.55 36.66 o 16 0 0 229.62 248.14 37.97 o 18 0 0 675.34 710.25 45.92 o 20 0 0 6.36 -116.73 70.10 o 22 0 0 47.67 75.08 35.84 o 24 0 0 3.99 20.90 45.40 o 26 0 0 16.70 -35.31 57.68 o 28 0 0 7.23 41.39 58.60 o 1 1 0 2745.46 2658.97 35.90 o 2 1 0 7.97 -7.65 22.01 o 3 1 0 1992.68 2034.23 111.05 o 4 1 0 15144.54 14322.81 222.53 o 5 1 0 5308.28 4190.22 2415.43 o 6 1 0 8264.07 7781.52 202.00 o 7 1 0 12.49 -15.53 22.47 o 8 1 0 8.26 -3.24 23.57 o 9 1 0 134.36 74.32 38.86 o 10 1 0 96.12 101.94 20.36 o 11 1 0 92.13 85.62 21.52 o 12 1 0 128.82 143.44 23.45 o 13 1 0 259.01 257.60 50.11 o 14 1 0 217.68 210.82 29.80 o 15 1 0 0.64 29.45 47.24 o 16 1 0 260.15 257.38 32.88 o 17 1 0 16.27 -40.84 65.48 o 18 1 0 2.67 -98.91 125.84 o 19 1 0 220.31 254.08 73.74 o 20 1 0 0.20 33.75 74.40 o 21 1 0 87.47 37.45 171.10 o 22 1 0 169.72 153.98 41.06 o 23 1 0 12.17 41.33 46.58 o 24 1 0 55.55 -12.00 73.30 o 25 1 0 13.62 -11.21 49.31 o 26 1 0 2.55 -1.95 52.04 o 27 1 0 15.19 15.58 58.41 o 28 1 0 0.58 49.40 67.56 o 29 1 0 0.54 -135.16 97.93 o 0 2 0 8587.38 7721.15 102.44 o 1 2 0 3310.99 3153.10 57.84 o 2 2 0 226.19 198.54 13.58 o 3 2 0 5072.38 4580.30 68.37 o 4 2 0 7780.12 7564.55 155.42 o 5 2 0 2954.67 2851.81 59.86 o 6 2 0 5289.62 4938.95 89.86 o 7 2 0 233.17 214.64 20.11 o 8 2 0 1080.76 1066.08 32.45 o 9 2 0 10542.79 11348.82 171.32 o 10 2 0 192.60 204.29 33.34 o 11 2 0 138.02 124.39 21.30 o 12 2 0 382.89 323.65 25.55 o 13 2 0 415.40 454.78 58.72 o 14 2 0 764.57 823.33 37.47 o 15 2 0 7.85 63.06 34.44 o 16 2 0 1.32 -78.49 60.16 o 17 2 0 26.06 87.22 28.85 o 18 2 0 97.45 82.41 47.91 o 19 2 0 73.58 111.64 31.61 o 20 2 0 288.67 342.91 37.90 o 21 2 0 303.79 245.68 41.12 o 22 2 0 155.29 165.64 88.31 o 23 2 0 13.41 55.23 52.54 o 24 2 0 1.85 -41.92 52.31 o 25 2 0 1.57 -82.64 69.76 o 26 2 0 2.51 8.51 45.99 o 27 2 0 15.24 -48.76 84.44 o 28 2 0 0.76 85.54 46.63 o 29 2 0 16.48 30.54 61.11 o 1 3 0 53.97 52.47 14.35 o 2 3 0 1512.32 1504.82 31.32 o 3 3 0 431.78 442.64 18.56 o 4 3 0 2770.06 2646.28 140.85 o 5 3 0 4.48 18.63 20.70 o 6 3 0 1596.56 1683.24 36.97 o 7 3 0 318.66 291.42 22.74 o 8 3 0 1476.98 1436.95 30.55 o 9 3 0 3835.79 4347.96 90.38 o 10 3 0 5771.23 6500.05 277.51 o 11 3 0 32.49 19.56 25.99 o 12 3 0 802.28 737.03 31.87 o 13 3 0 726.48 702.50 404.67 o 14 3 0 119.23 142.35 27.69 o 15 3 0 741.75 835.49 54.53 o 16 3 0 10.25 -15.24 33.81 o 17 3 0 0.13 -19.81 56.71 o 18 3 0 717.83 782.25 41.85 o 19 3 0 49.18 62.37 38.49 o 20 3 0 121.01 93.11 46.57 o 21 3 0 70.09 14.40 37.09 o 22 3 0 229.70 181.29 41.53 o 23 3 0 0.08 -61.67 76.65 o 24 3 0 77.04 24.39 75.03 o 25 3 0 24.77 -69.52 80.49 o 26 3 0 1.61 -60.83 81.11 o 27 3 0 25.87 43.55 67.11 o 28 3 0 0.95 73.07 48.63 o 29 3 0 0.60 16.80 62.11 o 0 4 0 670.24 717.06 31.35 o 1 4 0 642.59 641.72 22.31 o 2 4 0 639.32 680.97 25.17 o 3 4 0 318.09 366.32 20.23 o 4 4 0 929.11 823.21 32.89 o 5 4 0 1349.72 1196.51 27.29 o 6 4 0 3435.92 3499.44 80.14 o 7 4 0 196.48 164.18 27.60 o 8 4 0 0.32 -18.22 39.91 o 9 4 0 2918.76 2963.43 62.44 o 10 4 0 2382.76 2363.94 46.99 o 11 4 0 758.61 748.21 30.43 o 12 4 0 16.32 -17.77 50.59 o 13 4 0 344.37 387.55 32.34 o 14 4 0 1037.99 1047.22 76.61 o 15 4 0 262.15 292.57 76.83 o 16 4 0 499.22 573.56 36.27 o 17 4 0 1515.34 1559.41 81.24 o 18 4 0 1.70 12.34 60.41 o 19 4 0 464.06 558.55 45.48 o 20 4 0 9.58 -50.07 69.89 o 21 4 0 422.44 384.86 63.80 o 22 4 0 448.92 451.37 50.56 o 23 4 0 112.42 156.21 73.74 o 24 4 0 0.46 15.68 36.59 o 25 4 0 79.08 36.70 80.58 o 26 4 0 65.66 126.82 90.96 o 27 4 0 13.05 102.96 64.28 o 28 4 0 2.15 -48.43 91.46 o 1 5 0 1135.65 1121.83 26.22 o 2 5 0 650.05 701.30 42.83 o 3 5 0 212.83 225.60 27.82 o 4 5 0 132.31 128.36 18.04 o 5 5 0 95.24 97.98 17.98 o 6 5 0 467.87 445.95 22.56 o 7 5 0 624.22 620.21 25.33 o 8 5 0 1179.31 1283.46 52.98 o 9 5 0 319.97 348.79 26.93 o 10 5 0 859.22 884.22 47.91 o 11 5 0 3.82 -67.20 86.32 o 12 5 0 282.71 275.28 29.26 o 13 5 0 748.54 768.44 100.45 o 14 5 0 28.61 13.18 33.58 o 15 5 0 118.74 150.37 36.21 o 16 5 0 252.69 281.33 34.58 o 17 5 0 0.57 10.63 38.38 o 18 5 0 55.33 -42.80 59.92 o 19 5 0 266.76 268.61 59.83 o 20 5 0 539.12 543.96 44.04 o 21 5 0 0.25 57.16 35.10 o 22 5 0 152.46 -4.94 56.96 o 23 5 0 34.16 56.10 44.74 o 24 5 0 6.78 -92.33 79.73 o 25 5 0 19.79 103.44 42.42 o 26 5 0 0.64 37.28 46.25 o 27 5 0 0.04 24.31 59.87 o 28 5 0 0.05 51.61 51.13 o 0 6 0 805.27 826.11 35.76 o 1 6 0 1076.59 1117.05 30.47 o 2 6 0 496.46 499.24 23.70 o 3 6 0 12.61 14.26 53.21 o 4 6 0 7138.07 7181.74 128.46 o 5 6 0 49.20 1.33 39.03 o 6 6 0 4.49 -12.24 38.26 o 7 6 0 122.27 129.74 21.10 o 8 6 0 1727.09 2065.95 41.80 o 9 6 0 6.31 -40.52 80.14 o 10 6 0 1368.47 1477.94 40.64 o 11 6 0 50.07 80.23 32.45 o 12 6 0 992.97 899.23 43.49 o 13 6 0 119.26 97.19 35.76 o 14 6 0 40.95 67.77 40.84 o 15 6 0 35.43 -11.09 62.70 o 16 6 0 421.48 421.35 35.93 o 17 6 0 23.42 -156.56 68.47 o 18 6 0 417.40 506.02 40.67 o 19 6 0 123.77 136.26 35.22 o 20 6 0 0.32 11.16 95.37 o 21 6 0 24.50 -13.38 43.32 o 22 6 0 122.08 150.04 40.41 o 23 6 0 1.22 23.54 45.69 o 24 6 0 189.81 190.67 219.44 o 25 6 0 12.65 -69.95 117.67 o 26 6 0 2.13 -20.33 85.44 o 27 6 0 28.00 90.49 56.44 o 28 6 0 0.04 -32.19 87.99 o 1 7 0 134.75 155.02 20.91 o 2 7 0 712.38 695.68 27.47 o 3 7 0 1077.79 1277.29 33.09 o 4 7 0 2308.03 2542.07 53.36 o 5 7 0 0.12 -36.40 40.86 o 6 7 0 4.85 24.27 27.60 o 7 7 0 0.07 -24.49 43.99 o 8 7 0 117.06 97.88 25.25 o 9 7 0 82.71 99.08 64.46 o 10 7 0 3.65 -26.76 57.46 o 11 7 0 339.22 294.45 208.41 o 12 7 0 38.84 23.29 28.32 o 13 7 0 4061.26 4018.06 113.48 o 14 7 0 84.32 34.12 31.48 o 15 7 0 3.84 32.79 29.99 o 16 7 0 110.86 116.65 63.14 o 17 7 0 258.60 294.90 69.98 o 18 7 0 2.19 23.63 75.28 o 19 7 0 97.99 117.97 71.09 o 20 7 0 124.80 84.99 59.61 o 21 7 0 104.95 101.18 62.70 o 22 7 0 1.59 5.03 37.54 o 23 7 0 5.41 27.03 54.31 o 24 7 0 31.13 48.91 51.26 o 25 7 0 0.03 -163.51 237.99 o 26 7 0 17.51 -35.16 90.92 o 27 7 0 0.30 -14.69 96.11 o 0 8 0 400.77 435.35 37.97 o 1 8 0 6351.29 6577.70 132.51 o 2 8 0 52.68 -15.46 47.80 o 3 8 0 74.12 64.24 21.62 o 4 8 0 176.37 180.20 26.76 o 5 8 0 15.13 -28.97 52.22 o 6 8 0 65.34 5.59 48.37 o 7 8 0 95.04 99.84 36.21 o 8 8 0 2.39 -39.31 35.95 o 9 8 0 437.98 500.36 34.32 o 10 8 0 421.25 376.17 33.88 o 11 8 0 64.14 43.57 40.23 o 12 8 0 158.35 167.69 74.62 o 13 8 0 251.91 261.76 33.29 o 14 8 0 503.24 484.80 38.60 o 15 8 0 407.96 406.60 37.74 o 16 8 0 29.90 26.97 61.06 o 17 8 0 207.45 84.88 52.82 o 18 8 0 3.58 -35.09 66.53 o 19 8 0 150.01 154.75 78.81 o 20 8 0 0.99 -72.99 70.46 o 21 8 0 12.47 52.56 83.89 o 22 8 0 8.48 101.34 65.35 o 23 8 0 2.47 68.65 66.01 o 24 8 0 17.30 3.82 88.59 o 25 8 0 6.38 21.97 109.94 o 26 8 0 4.59 34.60 85.38 o 1 9 0 339.57 340.61 29.66 o 2 9 0 27.20 26.33 89.85 o 3 9 0 60.31 10.22 48.87 o 4 9 0 282.50 304.12 70.43 o 5 9 0 2654.95 2570.90 59.13 o 6 9 0 50.81 65.00 74.18 o 7 9 0 30.43 60.41 33.08 o 8 9 0 559.93 501.55 35.33 o 9 9 0 50.78 28.52 56.30 o 10 9 0 1470.13 1315.10 47.07 o 11 9 0 0.06 -7.16 39.30 o 12 9 0 347.09 368.12 35.43 o 13 9 0 11.22 44.15 29.60 o 14 9 0 1182.39 1054.91 49.40 o 15 9 0 421.21 396.69 41.16 o 16 9 0 1.69 41.15 44.97 o 17 9 0 0.78 3.15 77.49 o 18 9 0 32.03 -97.58 69.44 o 19 9 0 6.68 37.63 49.78 o 20 9 0 19.03 -7.25 43.60 o 21 9 0 0.10 42.29 37.96 o 22 9 0 18.13 -60.02 98.68 o 23 9 0 12.42 -71.74 93.98 o 24 9 0 9.21 44.05 61.38 o 25 9 0 3.99 -36.52 84.17 o 0 10 0 171.96 185.00 42.83 o 1 10 0 78.17 52.85 32.01 o 2 10 0 3.52 9.40 49.26 o 3 10 0 114.86 151.74 46.36 o 4 10 0 398.44 360.25 34.41 o 5 10 0 2665.79 2388.64 65.13 o 6 10 0 154.01 175.12 69.32 o 7 10 0 119.16 136.72 38.41 o 8 10 0 124.08 95.78 37.75 o 9 10 0 2815.37 2791.21 63.54 o 10 10 0 352.23 302.54 33.25 o 11 10 0 3.29 31.53 29.49 o 12 10 0 608.12 617.34 76.17 o 13 10 0 44.51 12.77 42.17 o 14 10 0 1.27 -26.53 46.58 o 15 10 0 46.65 -27.05 169.55 o 16 10 0 19.92 -11.41 64.02 o 17 10 0 10.10 -29.09 66.78 o 18 10 0 2.84 -50.09 52.67 o 19 10 0 72.25 60.78 56.08 o 20 10 0 5.20 39.18 54.50 o 21 10 0 7.48 27.04 43.86 o 22 10 0 0.44 -20.85 60.84 o 23 10 0 3.38 -31.07 98.00 o 24 10 0 0.50 -118.07 128.27 o 25 10 0 3.14 51.24 59.92 o 1 11 0 108.35 45.32 56.08 o 2 11 0 1.54 -38.06 56.98 o 3 11 0 138.81 169.75 30.16 o 4 11 0 205.52 185.74 32.54 o 5 11 0 59.15 13.98 29.76 o 6 11 0 43.39 70.55 28.54 o 7 11 0 1.09 -76.27 62.52 o 8 11 0 238.42 256.31 34.50 o 9 11 0 276.32 262.34 52.10 o 10 11 0 2.70 -21.62 63.95 o 11 11 0 3.86 -33.74 60.61 o 12 11 0 7.11 -30.11 71.12 o 13 11 0 50.67 -1.12 75.12 o 14 11 0 5.27 -37.65 62.92 o 15 11 0 38.94 -82.74 76.17 o 16 11 0 20.70 29.00 64.37 o 17 11 0 8.87 -39.77 94.93 o 18 11 0 9.24 -31.28 76.69 o 19 11 0 0.85 -84.36 82.69 o 20 11 0 6.43 124.79 76.61 o 21 11 0 48.13 30.59 68.88 o 22 11 0 7.82 -22.45 91.69 o 23 11 0 1.08 10.13 93.03 o 0 12 0 939.16 752.82 62.26 o 1 12 0 522.37 555.39 38.40 o 2 12 0 287.94 277.27 34.96 o 3 12 0 2.23 -37.35 118.99 o 4 12 0 510.30 526.01 38.65 o 5 12 0 1213.80 1166.95 97.58 o 6 12 0 271.92 280.74 37.45 o 7 12 0 114.77 150.14 33.20 o 8 12 0 431.55 451.72 41.12 o 9 12 0 0.04 23.87 58.06 o 10 12 0 336.80 252.23 41.21 o 11 12 0 7.77 -84.36 92.06 o 12 12 0 11.53 -48.11 71.46 o 13 12 0 21.05 62.41 80.14 o 14 12 0 21.36 -58.53 74.91 o 15 12 0 6.63 28.43 88.09 o 16 12 0 1.52 19.66 65.13 o 17 12 0 38.11 106.60 38.65 o 18 12 0 1.02 -54.20 85.07 o 19 12 0 35.80 -34.27 79.04 o 20 12 0 0.56 -18.51 60.51 o 21 12 0 4.98 -76.51 90.95 o 22 12 0 7.20 -87.73 55.41 o 1 13 0 267.30 195.36 38.79 o 2 13 0 101.54 107.87 34.00 o 3 13 0 54.30 86.28 42.98 o 4 13 0 63.22 91.65 32.54 o 5 13 0 80.64 93.93 51.66 o 6 13 0 341.01 288.33 39.56 o 7 13 0 192.12 246.51 35.39 o 8 13 0 6.06 -3.18 57.84 o 9 13 0 0.16 40.08 41.11 o 10 13 0 166.45 168.23 38.35 o 11 13 0 61.21 -12.12 51.96 o 12 13 0 2.71 67.02 35.50 o 13 13 0 19.43 -60.75 71.22 o 14 13 0 71.09 61.82 150.56 o 15 13 0 16.61 1.33 57.54 o 16 13 0 2.18 -62.65 76.59 o 17 13 0 27.14 36.36 86.14 o 18 13 0 11.41 -89.84 84.96 o 19 13 0 38.07 161.52 80.14 o 20 13 0 3.75 48.22 53.52 o 21 13 0 0.02 55.04 48.42 o 0 14 0 9.03 -20.75 86.98 o 1 14 0 111.32 114.26 34.79 o 2 14 0 11.58 31.35 67.72 o 3 14 0 28.62 -52.54 69.75 o 4 14 0 0.80 35.32 44.59 o 5 14 0 0.60 40.92 40.18 o 6 14 0 0.06 1.71 34.06 o 7 14 0 25.20 -38.76 69.13 o 8 14 0 0.55 32.80 69.26 o 9 14 0 6.70 5.50 64.91 o 10 14 0 3.44 -6.76 46.11 o 11 14 0 68.96 104.22 42.17 o 12 14 0 99.11 -22.95 96.03 o 13 14 0 22.22 24.83 122.75 o 14 14 0 4.37 -79.04 86.60 o 15 14 0 55.65 1.97 147.69 o 16 14 0 1.43 12.07 77.87 o 17 14 0 12.58 6.08 54.89 o 18 14 0 3.55 57.32 82.57 o 19 14 0 17.72 45.41 63.14 o 1 15 0 3.95 14.78 82.79 o 2 15 0 15.62 -14.68 73.04 o 3 15 0 2.33 -7.35 64.91 o 4 15 0 227.80 151.79 116.57 o 5 15 0 14.57 42.19 105.31 o 6 15 0 6.61 -96.87 78.39 o 7 15 0 16.62 -81.76 81.99 o 8 15 0 73.87 19.28 80.10 o 9 15 0 1.01 27.48 71.31 o 10 15 0 12.53 -10.95 74.40 o 11 15 0 247.10 272.79 49.14 o 12 15 0 10.97 -50.76 57.30 o 13 15 0 92.40 3.73 100.01 o 14 15 0 32.52 76.59 73.30 o 15 15 0 5.01 -27.21 84.36 o 16 15 0 3.79 -70.82 61.17 o 17 15 0 0.84 -27.56 83.59 o 0 16 0 118.35 118.77 60.93 o 1 16 0 72.66 74.75 127.82 o 2 16 0 22.43 83.59 87.64 o 3 16 0 5.31 -24.56 53.64 o 4 16 0 11.65 5.70 72.13 o 5 16 0 40.91 -112.07 96.75 o 6 16 0 2.31 -47.34 42.87 o 7 16 0 37.42 -13.56 86.88 o 8 16 0 4.97 -66.16 121.20 o 9 16 0 24.21 123.98 89.41 o 10 16 0 29.20 62.75 53.69 o 11 16 0 11.49 -7.69 83.93 o 12 16 0 0.18 -92.61 64.98 o 13 16 0 3.07 -10.94 60.89 o 14 16 0 4.12 -24.88 81.05 o 15 16 0 0.37 11.01 85.23 o 1 17 0 34.99 -20.55 91.48 o 2 17 0 65.47 65.35 45.58 o 3 17 0 0.18 -38.32 79.52 o 4 17 0 30.62 2.54 54.81 o 5 17 0 2.33 84.78 52.54 o 6 17 0 2.51 -57.03 86.64 o 7 17 0 1.13 -20.07 161.82 o 8 17 0 6.89 -3.27 55.00 o 9 17 0 51.50 48.44 60.95 o 10 17 0 31.69 112.17 58.30 o 11 17 0 5.15 0.76 59.57 o 12 17 0 5.87 15.90 88.97 o 0 18 0 1.41 -74.62 151.89 o 1 18 0 88.53 -14.33 66.03 o 2 18 0 3.87 33.78 61.32 o 3 18 0 9.09 15.05 70.20 o 4 18 0 4.57 -6.49 88.43 o 5 18 0 8.25 -41.79 88.53 o 6 18 0 0.96 -115.77 93.66 o 7 18 0 2.57 -81.59 87.80 o -28 0 1 0.86 98.90 58.72 o -26 0 1 1.02 -102.88 107.29 o -24 0 1 52.67 22.96 110.38 o -22 0 1 201.46 227.83 54.31 o -20 0 1 288.70 319.23 52.54 o -18 0 1 5.99 41.06 40.18 o -16 0 1 86.75 117.45 39.30 o -14 0 1 431.11 328.06 43.27 o -12 0 1 1084.07 1103.84 46.36 o -10 0 1 3046.17 3291.21 94.49 o -8 0 1 217.25 204.87 26.93 o -6 0 1 84.49 97.14 22.08 o -4 0 1 16995.06 15154.41 158.95 o -2 0 1 2577.35 2343.23 53.43 o 0 0 1 36460.41 31999.47 134.23 o 2 0 1 710.70 673.78 20.75 o 4 0 1 1547.82 1264.56 38.86 o 6 0 1 491.57 397.38 31.35 o 8 0 1 265.33 266.25 32.23 o 10 0 1 115.61 92.72 31.79 o 12 0 1 517.43 654.80 41.95 o 14 0 1 2093.27 2329.99 71.09 o 16 0 1 551.26 547.95 53.43 o 18 0 1 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