#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:17:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223645.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_2223645_Fobs loop_ _publ_author_name 'Selig, Roland' 'Schollmeyer, Dieter' 'Albrecht, Wolfgang' 'Laufer, Stefan' _publ_section_title ; 4-(4-Fluorophenyl)-1-methoxymethyl-2-phenyl-1H-imidazole ; _journal_coeditor_code BT5098 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2803 _journal_volume 65 _journal_year 2009 _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 92.206 _cell_angle_gamma 90.000 _cell_length_a 10.5240 _cell_length_b 11.2480 _cell_length_c 11.9810 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7638 _cod_data_source_file bt5098Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rs515 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.53 _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 2 0 0 2119.96 1940.96 25.27 o 4 0 0 2258.07 2209.02 26.66 o 6 0 0 3.47 0.35 0.56 o 8 0 0 95.57 70.66 2.76 o 10 0 0 87.99 80.78 8.30 o 12 0 0 176.55 216.77 12.66 o 1 1 0 127.26 136.55 1.50 o 2 1 0 2088.01 1976.86 18.32 o 3 1 0 296.26 252.89 2.43 o 4 1 0 384.95 401.97 3.73 o 5 1 0 459.75 515.76 6.37 o 6 1 0 266.10 283.33 3.83 o 7 1 0 4.14 2.80 1.05 o 8 1 0 10.96 11.24 0.82 o 9 1 0 174.08 173.12 3.72 o 10 1 0 65.77 66.78 3.94 o 11 1 0 9.83 10.91 1.68 o 12 1 0 2.65 3.11 1.72 o 13 1 0 20.40 28.25 3.11 o 0 2 0 5033.66 5243.36 124.24 o 1 2 0 1472.25 1568.61 22.13 o 2 2 0 3645.39 3575.83 33.83 o 3 2 0 11.88 11.01 0.35 o 4 2 0 853.06 886.67 9.79 o 5 2 0 1361.08 1428.44 16.35 o 6 2 0 223.20 224.80 3.00 o 7 2 0 153.57 141.83 2.74 o 8 2 0 64.22 60.32 1.83 o 9 2 0 258.31 255.68 4.68 o 10 2 0 65.52 57.03 2.76 o 11 2 0 51.86 49.37 2.69 o 12 2 0 0.11 -1.42 1.42 o 13 2 0 0.31 -1.55 1.55 o 1 3 0 11.29 9.49 0.32 o 2 3 0 320.49 304.66 3.33 o 3 3 0 1.85 0.73 0.43 o 4 3 0 896.82 891.34 10.49 o 5 3 0 97.48 106.58 1.59 o 6 3 0 438.72 490.37 6.21 o 7 3 0 109.64 109.68 2.24 o 8 3 0 1178.59 1141.38 15.89 o 9 3 0 38.05 31.12 1.36 o 10 3 0 77.85 79.17 3.16 o 11 3 0 151.79 140.20 4.45 o 12 3 0 1.35 -1.41 1.41 o 13 3 0 34.12 37.52 2.64 o 0 4 0 54.30 47.98 2.77 o 1 4 0 320.19 357.30 4.61 o 2 4 0 22.67 18.93 0.60 o 3 4 0 125.68 144.76 1.82 o 4 4 0 139.78 143.21 2.06 o 5 4 0 144.69 148.72 2.28 o 6 4 0 76.00 65.15 1.20 o 7 4 0 93.02 88.49 1.70 o 8 4 0 375.38 338.95 5.22 o 9 4 0 106.55 109.04 2.68 o 10 4 0 12.54 11.75 1.47 o 11 4 0 23.32 20.64 2.03 o 12 4 0 26.40 30.40 2.43 o 13 4 0 3.22 0.58 2.07 o 1 5 0 11.33 11.51 0.63 o 2 5 0 1527.37 1669.03 17.70 o 3 5 0 32.24 37.36 0.78 o 4 5 0 88.82 89.44 1.43 o 5 5 0 6.54 6.58 0.48 o 6 5 0 1550.40 1550.71 18.33 o 7 5 0 0.08 -0.55 0.55 o 8 5 0 141.51 147.52 2.94 o 9 5 0 10.54 4.41 2.19 o 10 5 0 95.49 85.01 3.20 o 11 5 0 3.85 0.09 1.43 o 12 5 0 77.94 97.06 5.29 o 0 6 0 84.96 118.95 4.37 o 1 6 0 360.74 394.13 8.20 o 2 6 0 63.47 66.67 1.24 o 3 6 0 500.23 560.91 6.33 o 4 6 0 83.40 84.54 1.29 o 5 6 0 150.32 133.21 2.10 o 6 6 0 95.30 102.02 1.80 o 7 6 0 23.23 16.97 1.19 o 8 6 0 0.01 -1.04 1.04 o 9 6 0 1.69 -0.23 0.85 o 10 6 0 6.85 6.90 1.34 o 11 6 0 35.42 38.21 2.54 o 12 6 0 0.65 -0.49 1.59 o 1 7 0 64.11 67.69 1.63 o 2 7 0 543.89 607.54 7.59 o 3 7 0 0.14 -0.53 0.57 o 4 7 0 564.48 543.28 6.55 o 5 7 0 59.59 59.88 1.23 o 6 7 0 12.68 9.83 0.87 o 7 7 0 170.76 149.07 2.83 o 8 7 0 261.36 251.47 4.02 o 9 7 0 7.27 4.47 0.96 o 10 7 0 2.61 2.74 1.30 o 11 7 0 13.58 13.26 2.83 o 12 7 0 42.42 48.28 3.24 o 0 8 0 159.82 143.21 4.05 o 1 8 0 112.40 125.16 2.52 o 2 8 0 7.21 6.67 0.73 o 3 8 0 588.86 571.81 8.54 o 4 8 0 0.00 -0.54 0.54 o 5 8 0 0.00 -0.50 0.50 o 6 8 0 69.17 65.51 2.19 o 7 8 0 79.22 77.56 2.26 o 8 8 0 74.00 86.47 2.25 o 9 8 0 4.29 6.81 1.00 o 10 8 0 26.72 24.34 1.95 o 11 8 0 1.12 -2.78 2.78 o 1 9 0 32.20 35.71 1.35 o 2 9 0 34.71 39.37 1.51 o 3 9 0 2.04 -0.37 0.73 o 4 9 0 8.81 5.41 0.88 o 5 9 0 134.82 119.35 2.82 o 6 9 0 155.15 160.25 3.62 o 7 9 0 42.65 41.02 1.47 o 8 9 0 233.48 231.35 3.88 o 9 9 0 13.30 12.42 1.16 o 10 9 0 0.23 -1.72 1.99 o 0 10 0 740.30 775.69 17.47 o 1 10 0 9.79 12.27 1.10 o 2 10 0 413.57 382.74 6.60 o 3 10 0 150.79 146.75 3.15 o 4 10 0 39.99 38.15 1.56 o 5 10 0 4.05 4.42 0.99 o 6 10 0 62.99 63.90 2.22 o 7 10 0 47.38 42.99 1.85 o 8 10 0 103.88 127.79 3.12 o 9 10 0 7.73 7.61 1.33 o 10 10 0 21.52 27.49 3.02 o 1 11 0 18.15 17.41 1.23 o 2 11 0 66.90 59.71 2.01 o 3 11 0 96.19 80.56 2.32 o 4 11 0 2.40 3.02 0.96 o 5 11 0 161.20 157.74 3.59 o 6 11 0 0.59 -0.29 0.93 o 7 11 0 0.66 -0.07 1.11 o 8 11 0 6.42 4.80 1.51 o 9 11 0 33.67 34.77 2.14 o 0 12 0 941.73 957.88 21.54 o 1 12 0 24.44 27.55 1.84 o 2 12 0 5.49 8.88 1.15 o 3 12 0 35.47 33.77 1.60 o 4 12 0 66.24 62.83 2.45 o 5 12 0 4.12 4.58 1.11 o 6 12 0 74.69 84.52 3.03 o 7 12 0 51.26 56.47 2.90 o 1 13 0 6.87 9.03 1.22 o 2 13 0 3.26 1.36 1.04 o 3 13 0 7.29 5.13 1.16 o 4 13 0 2.63 0.34 1.15 o 5 13 0 32.56 25.58 1.82 o 6 13 0 81.91 85.51 4.12 o 0 14 0 14.74 12.57 2.37 o 1 14 0 32.33 23.99 1.93 o 2 14 0 3.06 3.41 1.40 o 3 14 0 98.46 118.30 3.79 o 4 14 0 1.14 -0.90 1.38 o -13 0 1 27.66 39.40 3.78 o -11 0 1 225.54 237.10 12.61 o -9 0 1 1282.55 1274.38 29.98 o -7 0 1 374.63 400.66 7.87 o -5 0 1 259.99 244.49 4.72 o -3 0 1 214.95 250.54 3.86 o -1 0 1 3854.75 3724.32 74.13 o 1 0 1 1881.36 1837.58 36.76 o 3 0 1 34.35 41.98 1.25 o 5 0 1 312.84 312.58 4.73 o 7 0 1 65.96 85.83 2.12 o 9 0 1 247.55 241.94 7.03 o 11 0 1 8.23 2.41 2.04 o 13 0 1 0.58 -1.43 2.78 o -13 1 1 9.01 9.17 1.90 o -12 1 1 7.74 11.43 1.86 o -11 1 1 2.85 1.80 1.42 o -10 1 1 33.09 34.09 1.67 o -9 1 1 73.48 72.69 2.24 o -8 1 1 11.64 13.32 0.77 o -7 1 1 616.99 602.45 8.23 o -6 1 1 702.37 750.02 9.23 o -5 1 1 110.11 130.39 2.51 o -4 1 1 67.70 59.40 0.87 o -3 1 1 2130.63 1982.44 21.28 o -2 1 1 526.09 522.60 5.18 o -1 1 1 122.78 118.14 1.92 o 0 1 1 4056.76 4333.60 66.72 o 1 1 1 162.58 139.64 1.27 o 2 1 1 248.27 237.71 2.17 o 3 1 1 158.11 128.34 1.31 o 4 1 1 226.50 220.92 2.32 o 5 1 1 353.63 362.36 3.76 o 6 1 1 347.49 334.01 3.79 o 7 1 1 2.11 1.76 0.54 o 8 1 1 910.69 895.97 13.25 o 9 1 1 539.64 530.51 10.36 o 10 1 1 17.85 15.29 2.58 o 11 1 1 92.34 80.68 3.46 o 12 1 1 89.86 106.36 3.97 o 13 1 1 0.02 -1.86 1.86 o -13 2 1 0.05 -1.41 1.92 o -12 2 1 1.41 -1.67 1.67 o -11 2 1 50.61 44.11 2.52 o -10 2 1 131.96 133.13 3.66 o -9 2 1 706.42 676.69 11.63 o -8 2 1 183.98 145.18 2.75 o -7 2 1 384.67 357.02 4.92 o -6 2 1 8.63 11.47 0.52 o -5 2 1 23.48 16.57 1.08 o -4 2 1 360.87 372.52 4.13 o -3 2 1 1497.55 1424.01 15.66 o -2 2 1 16.31 11.41 0.31 o -1 2 1 22.02 19.18 0.59 o 0 2 1 1658.09 1796.79 36.86 o 1 2 1 16116.43 16603.43 207.86 o 2 2 1 2386.56 2269.91 19.49 o 3 2 1 580.75 590.80 5.28 o 4 2 1 3.44 5.03 0.38 o 5 2 1 67.96 66.32 1.43 o 6 2 1 288.22 278.68 3.36 o 7 2 1 9.00 10.61 0.72 o 8 2 1 33.97 33.69 1.55 o 9 2 1 1028.40 1030.00 19.04 o 10 2 1 193.61 186.69 5.41 o 11 2 1 59.84 68.61 3.08 o 12 2 1 38.51 34.11 2.35 o 13 2 1 41.93 45.53 2.82 o -13 3 1 9.92 11.50 2.06 o -12 3 1 27.62 25.77 2.18 o -11 3 1 13.91 12.82 2.83 o -10 3 1 99.51 99.94 3.38 o -9 3 1 60.50 52.85 1.97 o -8 3 1 483.88 482.49 7.45 o -7 3 1 508.63 492.08 6.34 o -6 3 1 522.86 521.86 6.75 o -5 3 1 160.95 159.94 2.34 o -4 3 1 94.53 88.93 1.31 o -3 3 1 1977.17 2071.30 22.62 o -2 3 1 613.78 622.37 7.92 o -1 3 1 30.19 32.28 0.84 o 0 3 1 2038.72 2171.97 36.13 o 1 3 1 1327.38 1412.98 20.70 o 2 3 1 205.48 216.07 2.22 o 3 3 1 46.88 49.05 0.71 o 4 3 1 1729.07 1835.05 18.41 o 5 3 1 32.33 33.74 0.73 o 6 3 1 54.01 60.84 1.42 o 7 3 1 26.81 29.10 0.87 o 8 3 1 0.39 -0.36 0.86 o 9 3 1 530.09 501.61 8.96 o 10 3 1 41.84 37.47 1.97 o 11 3 1 5.30 6.02 1.67 o 12 3 1 0.49 -1.45 1.45 o 13 3 1 1.49 0.03 1.65 o -13 4 1 22.64 29.05 2.51 o -12 4 1 0.37 -0.52 2.98 o -11 4 1 2.03 1.00 1.97 o -10 4 1 34.40 40.70 2.11 o -9 4 1 13.06 6.75 2.03 o -8 4 1 124.39 108.13 2.33 o -7 4 1 7.67 4.19 0.66 o -6 4 1 354.57 359.75 4.57 o -5 4 1 35.20 36.05 0.87 o -4 4 1 170.83 175.07 2.34 o -3 4 1 808.68 873.90 9.40 o -2 4 1 4.06 4.04 0.27 o -1 4 1 127.40 123.36 1.77 o 0 4 1 21.30 22.48 0.82 o 1 4 1 112.66 106.06 1.66 o 2 4 1 2040.74 2074.28 20.66 o 3 4 1 0.01 0.13 0.32 o 4 4 1 393.22 480.01 5.20 o 5 4 1 158.22 147.38 1.86 o 6 4 1 146.29 164.42 2.13 o 7 4 1 125.21 126.73 2.12 o 8 4 1 94.32 86.23 2.11 o 9 4 1 181.13 176.94 4.06 o 10 4 1 0.74 -1.05 1.05 o 11 4 1 204.23 208.47 7.16 o 12 4 1 23.06 20.12 2.20 o 13 4 1 2.02 -1.71 3.69 o -12 5 1 17.80 15.37 2.04 o -11 5 1 4.17 2.77 1.55 o -10 5 1 8.24 6.44 1.41 o -9 5 1 42.92 36.99 1.52 o -8 5 1 35.95 32.85 1.14 o -7 5 1 144.48 140.51 2.54 o -6 5 1 6.39 1.68 1.06 o -5 5 1 224.94 222.21 2.92 o -4 5 1 28.74 24.50 0.70 o -3 5 1 1133.15 1200.46 12.36 o -2 5 1 73.61 64.58 1.22 o -1 5 1 226.85 278.70 3.72 o 0 5 1 684.68 766.67 15.47 o 1 5 1 2788.70 2988.51 35.37 o 2 5 1 26.60 26.71 0.74 o 3 5 1 1621.44 1735.35 16.98 o 4 5 1 15.80 16.69 0.49 o 5 5 1 261.30 208.55 2.75 o 6 5 1 70.51 66.09 1.36 o 7 5 1 251.17 259.09 3.76 o 8 5 1 220.40 193.62 3.23 o 9 5 1 180.26 162.66 3.54 o 10 5 1 43.28 46.41 2.33 o 11 5 1 6.29 6.16 1.41 o 12 5 1 38.48 37.84 2.66 o -12 6 1 23.75 26.98 2.35 o -11 6 1 0.45 -0.94 1.76 o -10 6 1 71.56 76.43 3.17 o -9 6 1 33.01 28.94 1.33 o -8 6 1 1348.27 1305.59 17.41 o -7 6 1 50.65 44.20 1.46 o -6 6 1 120.22 113.81 2.10 o -5 6 1 0.00 -0.51 0.51 o -4 6 1 93.90 102.98 1.49 o -3 6 1 2.42 0.95 0.40 o -2 6 1 1599.96 1710.81 19.63 o -1 6 1 63.41 73.40 1.30 o 0 6 1 46.87 49.84 1.02 o 1 6 1 66.15 68.82 1.31 o 2 6 1 47.35 65.80 1.16 o 3 6 1 16.06 30.75 0.76 o 4 6 1 165.24 156.28 2.09 o 5 6 1 32.40 26.54 0.86 o 6 6 1 558.81 534.32 6.99 o 7 6 1 0.00 -0.48 0.48 o 8 6 1 17.11 11.06 1.95 o 9 6 1 21.74 19.04 1.36 o 10 6 1 70.49 74.02 2.96 o 11 6 1 13.46 11.97 1.64 o 12 6 1 2.71 0.34 1.46 o -12 7 1 2.51 -1.24 3.29 o -11 7 1 73.39 90.61 6.64 o -10 7 1 8.94 5.98 1.26 o -9 7 1 3.29 1.48 1.60 o -8 7 1 15.77 16.82 1.10 o -7 7 1 36.00 42.43 1.28 o -6 7 1 2.86 1.05 0.64 o -5 7 1 25.29 22.13 0.75 o -4 7 1 16.44 14.74 0.68 o -3 7 1 106.84 109.58 1.79 o -2 7 1 865.00 926.12 10.85 o -1 7 1 209.13 232.39 3.32 o 0 7 1 4.29 7.98 0.53 o 1 7 1 469.23 488.53 6.96 o 2 7 1 112.77 108.07 1.77 o 3 7 1 1638.61 1677.48 23.28 o 4 7 1 65.84 60.49 1.34 o 5 7 1 215.26 197.92 3.23 o 6 7 1 181.59 180.28 2.88 o 7 7 1 156.70 149.55 2.76 o 8 7 1 6.34 0.83 1.06 o 9 7 1 66.49 59.32 1.89 o 10 7 1 0.67 -1.19 1.19 o 11 7 1 26.46 25.93 2.13 o -11 8 1 19.05 23.16 2.27 o -10 8 1 1.19 -0.40 1.19 o -9 8 1 0.00 -1.45 1.45 o -8 8 1 0.37 2.96 0.77 o -7 8 1 132.01 128.15 2.34 o -6 8 1 889.75 866.25 10.03 o -5 8 1 36.36 33.69 1.00 o -4 8 1 560.32 547.74 7.54 o -3 8 1 54.24 40.93 1.21 o -2 8 1 0.54 -0.48 0.48 o -1 8 1 99.59 93.03 1.82 o 0 8 1 14.27 19.65 0.81 o 1 8 1 4.27 4.53 0.56 o 2 8 1 150.18 151.45 2.90 o 3 8 1 439.10 442.29 6.55 o 4 8 1 116.04 118.80 2.39 o 5 8 1 38.25 35.30 1.13 o 6 8 1 304.06 298.25 4.57 o 7 8 1 9.91 12.96 0.99 o 8 8 1 7.81 6.28 0.96 o 9 8 1 186.59 187.76 4.41 o 10 8 1 11.76 9.48 1.60 o 11 8 1 92.60 111.46 4.56 o -10 9 1 38.64 44.72 2.25 o -9 9 1 18.96 14.14 1.30 o -8 9 1 4.53 3.61 1.20 o -7 9 1 14.62 15.92 1.17 o -6 9 1 10.71 10.59 0.90 o -5 9 1 122.88 121.61 2.32 o -4 9 1 49.13 44.84 1.36 o -3 9 1 443.61 431.37 6.29 o -2 9 1 11.99 19.86 0.93 o -1 9 1 0.78 0.27 0.58 o 0 9 1 347.56 343.13 5.13 o 1 9 1 292.95 298.47 5.26 o 2 9 1 694.59 661.10 10.58 o 3 9 1 19.63 15.40 0.94 o 4 9 1 313.30 296.90 5.06 o 5 9 1 0.64 0.43 0.71 o 6 9 1 116.48 96.40 2.25 o 7 9 1 2.65 3.59 0.88 o 8 9 1 74.42 73.93 2.20 o 9 9 1 244.66 283.64 5.56 o 10 9 1 7.73 5.37 2.22 o -10 10 1 14.42 9.13 3.32 o -9 10 1 53.00 48.40 2.15 o -8 10 1 6.72 10.04 1.12 o -7 10 1 3.49 3.35 0.93 o -6 10 1 57.16 56.75 2.09 o -5 10 1 322.55 313.84 5.85 o -4 10 1 0.00 -0.71 0.71 o -3 10 1 50.60 41.21 1.48 o -2 10 1 161.25 156.52 3.05 o -1 10 1 178.11 169.28 3.48 o 0 10 1 12.99 15.48 1.16 o 1 10 1 584.49 587.60 9.58 o 2 10 1 45.72 47.41 1.77 o 3 10 1 22.87 21.29 1.24 o 4 10 1 51.63 52.90 1.89 o 5 10 1 138.16 134.73 3.16 o 6 10 1 28.14 23.00 1.38 o 7 10 1 48.66 53.39 2.15 o 8 10 1 108.28 109.59 3.16 o 9 10 1 202.78 247.45 7.72 o -9 11 1 19.05 18.85 2.06 o -8 11 1 43.64 45.84 2.27 o -7 11 1 19.97 17.27 1.58 o -6 11 1 4.79 8.24 1.30 o -5 11 1 0.45 -0.88 0.88 o -4 11 1 180.82 181.50 3.76 o -3 11 1 0.96 -0.80 0.80 o -2 11 1 62.83 55.21 1.95 o -1 11 1 0.27 -0.44 0.85 o 0 11 1 61.97 59.78 2.04 o 1 11 1 234.45 214.34 4.21 o 2 11 1 8.71 9.05 1.07 o 3 11 1 121.55 115.50 2.81 o 4 11 1 94.11 91.23 2.48 o 5 11 1 1.66 1.62 0.95 o 6 11 1 86.14 82.93 2.60 o 7 11 1 20.34 22.57 1.60 o 8 11 1 5.80 8.78 1.75 o 9 11 1 9.58 9.22 5.13 o -7 12 1 83.88 82.61 3.43 o -6 12 1 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