#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227944.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227944_Fobs loop_ _publ_author_name 'Gayathri, P.' 'Thiruvalluvar, A.' 'Srinivasan, N.' 'Jayabharathi, J.' 'Butcher, R. J.' _publ_section_title ; 4,5-Dimethyl-2-phenyl-1-(p-tolyl)-1H-imidazole ; _journal_coeditor_code RK2234 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2826 _journal_volume 66 _journal_year 2010 _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 96.604 _cell_angle_gamma 90.000 _cell_length_a 9.6971 _cell_length_b 7.5458 _cell_length_c 19.8407 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8011 _[local]_cod_data_source_file rk2234Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bi1 C18H18N2 Z=4 P21/n SIR2002' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.64 _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 5327.34 4537.41 37.73 o 4 0 0 1807.19 1842.43 5.84 o 6 0 0 668.78 643.03 6.66 o 8 0 0 424.05 368.38 5.39 o 10 0 0 51.41 58.60 1.67 o 1 1 0 4.57 6.33 0.22 o 2 1 0 3824.36 3589.70 26.88 o 3 1 0 257.19 260.74 7.71 o 4 1 0 236.06 219.83 2.17 o 5 1 0 11.03 11.19 0.57 o 6 1 0 144.92 165.85 2.35 o 7 1 0 249.69 253.98 2.28 o 8 1 0 1079.44 1001.36 5.44 o 9 1 0 39.98 39.70 1.26 o 10 1 0 48.53 47.24 1.07 o 11 1 0 16.72 18.55 1.30 o 1 2 0 441.05 403.79 1.18 o 2 2 0 934.88 945.64 26.43 o 3 2 0 999.37 1166.33 8.93 o 4 2 0 1524.87 1670.87 10.12 o 5 2 0 107.74 95.12 1.80 o 6 2 0 146.99 144.28 2.39 o 7 2 0 24.60 25.54 0.78 o 8 2 0 212.83 186.57 4.18 o 9 2 0 4.63 3.32 0.77 o 10 2 0 2.71 4.49 0.88 o 11 2 0 6.35 5.47 1.05 o 1 3 0 148.37 132.54 1.52 o 2 3 0 381.40 403.37 53.61 o 3 3 0 17.38 53.06 2.03 o 4 3 0 27.02 21.26 1.53 o 5 3 0 3.24 1.62 0.69 o 6 3 0 248.83 273.19 3.90 o 7 3 0 122.06 130.45 1.57 o 8 3 0 219.06 203.15 3.21 o 9 3 0 31.60 29.19 1.42 o 10 3 0 102.35 99.89 3.02 o 11 3 0 8.09 11.49 1.03 o 0 4 0 1044.11 1270.13 7.54 o 1 4 0 3.53 1.99 0.47 o 2 4 0 517.67 522.85 5.02 o 3 4 0 637.58 978.94 7.78 o 4 4 0 196.07 169.37 3.65 o 5 4 0 100.20 91.08 2.03 o 6 4 0 1.15 2.46 1.20 o 7 4 0 49.71 37.66 2.31 o 8 4 0 11.41 11.41 1.70 o 9 4 0 2.53 1.08 0.80 o 10 4 0 5.41 4.64 0.67 o 1 5 0 22.91 20.93 2.79 o 2 5 0 198.36 164.99 3.37 o 3 5 0 3.57 45.24 8.01 o 4 5 0 19.85 20.67 0.81 o 5 5 0 0.44 0.85 0.77 o 6 5 0 100.81 102.55 3.16 o 7 5 0 252.59 222.41 3.33 o 8 5 0 233.09 223.65 4.12 o 9 5 0 1.86 2.57 0.69 o 10 5 0 19.10 15.93 1.08 o 0 6 0 182.99 185.94 6.13 o 1 6 0 1139.55 1104.01 6.73 o 2 6 0 185.75 171.03 3.56 o 3 6 0 41.65 85.41 5.14 o 4 6 0 0.04 1.04 1.72 o 5 6 0 0.85 2.38 1.67 o 6 6 0 0.26 2.04 2.69 o 7 6 0 177.05 163.98 5.41 o 8 6 0 0.19 0.16 0.85 o 9 6 0 2.53 2.60 0.55 o 1 7 0 29.69 28.28 1.37 o 2 7 0 123.91 114.81 2.45 o 3 7 0 2.18 3.55 0.90 o 4 7 0 12.36 11.54 1.11 o 5 7 0 2.75 3.15 0.93 o 6 7 0 33.11 37.56 1.41 o 7 7 0 33.87 25.79 1.03 o 8 7 0 0.06 -0.77 0.83 o 0 8 0 52.80 54.22 2.30 o 1 8 0 19.97 19.79 1.60 o 2 8 0 10.79 11.04 1.62 o 3 8 0 0.82 1.65 1.35 o 4 8 0 53.18 62.34 1.61 o 5 8 0 6.16 6.32 0.89 o 6 8 0 4.73 4.39 0.94 o 1 9 0 1.51 3.34 0.98 o 2 9 0 60.88 61.09 1.84 o 3 9 0 12.22 16.17 1.03 o -11 0 1 0.74 0.90 0.95 o -9 0 1 655.87 590.37 5.13 o -7 0 1 37.95 41.31 1.40 o -5 0 1 168.18 184.62 19.89 o -3 0 1 94.25 70.88 1.56 o 3 0 1 455.36 402.79 3.30 o 5 0 1 26.69 48.89 2.13 o 7 0 1 817.82 837.57 5.57 o 9 0 1 93.66 99.77 3.71 o 11 0 1 56.47 61.50 2.04 o -11 1 1 28.52 29.44 1.02 o -10 1 1 52.24 57.20 1.39 o -9 1 1 898.59 778.05 6.54 o -8 1 1 30.54 31.13 1.00 o -7 1 1 121.50 147.00 1.77 o -6 1 1 108.73 114.21 1.84 o -5 1 1 47.24 50.91 0.98 o -4 1 1 2.64 1.15 0.46 o -3 1 1 354.14 384.73 7.11 o -2 1 1 32.17 47.87 16.94 o -1 1 1 3525.93 4418.26 34.38 o 0 1 1 222.47 212.68 3.18 o 1 1 1 1498.40 1480.48 25.31 o 2 1 1 29.86 23.86 0.63 o 3 1 1 0.42 1.07 0.44 o 4 1 1 11.49 10.68 0.49 o 5 1 1 895.92 910.27 5.97 o 6 1 1 58.42 58.36 1.37 o 7 1 1 478.62 470.77 2.47 o 8 1 1 188.89 175.94 2.45 o 9 1 1 52.19 66.13 1.30 o 10 1 1 115.37 114.71 1.86 o 11 1 1 42.79 44.59 1.87 o -11 2 1 19.41 26.84 1.39 o -10 2 1 180.11 185.98 3.28 o -9 2 1 166.35 151.48 2.22 o -8 2 1 55.90 50.29 1.42 o -7 2 1 112.64 107.97 1.13 o -6 2 1 19.77 18.54 1.25 o -5 2 1 33.79 35.91 1.86 o -4 2 1 100.12 111.85 2.72 o -3 2 1 42.68 37.28 1.53 o -2 2 1 635.80 635.50 23.57 o -1 2 1 7140.98 7603.39 50.36 o 0 2 1 4364.81 4000.43 15.49 o 1 2 1 149.23 158.98 3.12 o 2 2 1 531.08 718.99 137.78 o 3 2 1 263.25 247.67 16.50 o 4 2 1 994.03 954.60 48.54 o 5 2 1 25.24 31.46 2.33 o 6 2 1 40.91 35.35 1.30 o 7 2 1 115.22 115.56 1.44 o 8 2 1 0.17 -0.13 0.75 o 9 2 1 0.66 0.45 0.73 o 10 2 1 175.39 167.36 3.99 o 11 2 1 58.40 62.10 2.03 o -11 3 1 28.63 31.39 1.33 o -10 3 1 0.15 0.75 1.20 o -9 3 1 327.95 309.09 3.82 o -8 3 1 137.15 136.57 6.38 o -7 3 1 41.36 41.29 0.95 o -6 3 1 13.45 18.15 0.86 o -5 3 1 0.86 1.61 1.10 o -4 3 1 0.36 13.50 1.32 o -3 3 1 258.12 311.14 4.09 o -2 3 1 1578.30 1674.43 71.54 o -1 3 1 164.85 173.15 21.81 o 0 3 1 45.61 52.14 0.72 o 1 3 1 1438.03 1330.32 38.40 o 2 3 1 62.85 96.83 2.06 o 3 3 1 136.56 132.35 2.62 o 4 3 1 118.63 125.30 2.03 o 5 3 1 585.04 521.51 4.46 o 6 3 1 5.49 4.48 0.60 o 7 3 1 30.27 28.47 0.95 o 8 3 1 52.29 52.73 2.09 o 9 3 1 35.51 28.12 2.15 o 10 3 1 1.74 3.73 0.77 o 11 3 1 7.11 6.03 0.91 o -10 4 1 22.86 24.19 1.00 o -9 4 1 203.46 215.51 3.01 o -8 4 1 19.58 20.47 2.08 o -7 4 1 6.00 5.93 1.56 o -6 4 1 26.41 25.98 0.87 o -5 4 1 19.43 20.03 0.77 o -4 4 1 14.91 12.20 1.25 o -3 4 1 92.90 67.09 2.09 o -2 4 1 54.08 54.59 1.69 o -1 4 1 503.97 592.67 49.43 o 0 4 1 350.34 344.80 4.06 o 1 4 1 1086.82 1096.20 51.63 o 2 4 1 771.69 2217.17 753.73 o 3 4 1 109.11 109.28 2.69 o 4 4 1 1391.36 1364.87 7.05 o 5 4 1 43.15 41.25 2.41 o 6 4 1 17.78 15.31 1.19 o 7 4 1 3.90 5.18 1.61 o 8 4 1 2.19 3.48 0.92 o 9 4 1 0.55 0.60 0.99 o 10 4 1 158.84 171.31 1.98 o -10 5 1 7.61 7.22 0.90 o -9 5 1 2.84 1.87 0.69 o -8 5 1 81.91 84.50 2.10 o -7 5 1 105.83 96.06 3.84 o -6 5 1 15.72 20.15 1.66 o -5 5 1 9.20 9.89 0.65 o -4 5 1 38.28 38.24 1.89 o -3 5 1 24.83 28.47 0.98 o -2 5 1 43.93 48.52 1.96 o -1 5 1 58.14 60.57 2.14 o 0 5 1 235.91 229.25 2.65 o 1 5 1 519.45 483.81 42.97 o 2 5 1 95.28 113.96 2.71 o 3 5 1 111.40 119.58 2.38 o 4 5 1 20.13 22.85 1.52 o 5 5 1 85.18 84.26 1.76 o 6 5 1 13.65 12.98 1.47 o 7 5 1 14.88 13.67 1.09 o 8 5 1 41.34 43.38 1.49 o 9 5 1 370.08 382.46 6.81 o 10 5 1 0.18 0.06 0.87 o -9 6 1 23.52 24.06 0.80 o -8 6 1 41.51 35.11 2.64 o -7 6 1 1.12 0.99 0.80 o -6 6 1 1.29 1.29 1.08 o -5 6 1 58.27 57.75 4.49 o -4 6 1 5.66 18.33 4.62 o -3 6 1 7.41 7.90 0.87 o -2 6 1 21.74 16.46 0.87 o -1 6 1 376.95 376.70 7.39 o 0 6 1 442.22 433.95 6.47 o 1 6 1 12.06 12.40 1.55 o 2 6 1 24.11 116.76 17.28 o 3 6 1 22.23 19.23 1.78 o 4 6 1 109.45 111.14 6.58 o 5 6 1 18.29 48.23 23.33 o 6 6 1 0.81 0.83 0.90 o 7 6 1 70.91 68.73 3.11 o 8 6 1 21.68 20.06 0.97 o 9 6 1 23.51 23.33 1.21 o -8 7 1 21.30 23.34 0.73 o -7 7 1 14.21 14.98 0.91 o -6 7 1 14.96 11.57 1.27 o -5 7 1 46.51 40.60 1.62 o -4 7 1 29.26 34.14 1.48 o -3 7 1 82.95 79.25 2.08 o -2 7 1 0.00 0.42 0.80 o -1 7 1 119.33 110.47 2.42 o 0 7 1 26.34 24.63 1.81 o 1 7 1 109.97 98.15 3.14 o 2 7 1 31.39 37.07 7.85 o 3 7 1 2.62 2.76 0.89 o 4 7 1 2.87 2.82 0.90 o 5 7 1 10.84 12.06 1.06 o 6 7 1 27.57 27.77 0.98 o 7 7 1 10.26 12.06 0.80 o -6 8 1 0.49 -0.03 0.92 o -5 8 1 21.04 23.01 0.96 o -4 8 1 3.36 6.41 0.87 o -3 8 1 30.23 26.32 1.93 o -2 8 1 35.25 32.80 2.14 o -1 8 1 134.36 123.51 2.23 o 0 8 1 6.59 7.05 0.97 o 1 8 1 10.81 8.69 1.00 o 2 8 1 1.77 48.10 29.01 o 3 8 1 42.43 36.64 2.10 o 4 8 1 47.25 51.14 2.19 o 5 8 1 91.39 120.90 6.76 o 6 8 1 25.71 22.80 1.16 o -3 9 1 0.00 -0.83 0.89 o -2 9 1 23.55 22.10 1.31 o -1 9 1 16.16 16.12 1.28 o 0 9 1 98.03 90.55 1.45 o 1 9 1 46.24 43.11 1.53 o 2 9 1 5.91 13.70 1.25 o 3 9 1 3.52 3.66 0.90 o -10 0 2 31.44 28.92 1.25 o -8 0 2 36.79 43.68 1.50 o -6 0 2 1.57 0.76 0.95 o -4 0 2 2302.93 2430.97 10.37 o -2 0 2 19.70 19.91 0.38 o 2 0 2 218.85 247.03 2.28 o 4 0 2 82.36 89.79 2.04 o 6 0 2 518.13 510.09 6.00 o 8 0 2 1209.70 1118.96 35.41 o 10 0 2 235.55 220.80 17.38 o -11 1 2 9.16 10.04 0.67 o -10 1 2 37.34 42.49 1.02 o -9 1 2 127.13 131.55 3.87 o -8 1 2 1012.03 955.56 18.30 o -7 1 2 0.53 -0.53 0.78 o -6 1 2 1727.13 1713.93 7.41 o -5 1 2 3.15 3.64 0.64 o -4 1 2 52.35 52.19 1.22 o -3 1 2 455.01 456.97 2.73 o -2 1 2 604.81 540.98 3.82 o -1 1 2 532.64 513.25 5.75 o 0 1 2 1399.13 1229.11 3.96 o 1 1 2 1059.54 1059.18 1.97 o 2 1 2 3932.05 3515.21 15.52 o 3 1 2 2.38 2.86 0.29 o 4 1 2 12.80 17.81 0.56 o 5 1 2 27.41 30.74 0.82 o 6 1 2 114.43 105.16 6.34 o 7 1 2 75.88 76.43 1.61 o 8 1 2 666.96 568.41 10.93 o 9 1 2 23.62 23.92 1.16 o 10 1 2 246.95 244.13 3.73 o 11 1 2 96.28 96.51 2.54 o -11 2 2 144.17 156.54 8.52 o -10 2 2 134.97 134.77 2.40 o -9 2 2 413.67 393.62 3.45 o -8 2 2 49.82 60.99 1.75 o -7 2 2 261.24 268.74 1.89 o -6 2 2 1.39 1.82 0.78 o -5 2 2 29.81 27.20 1.70 o -4 2 2 891.06 978.35 7.67 o -3 2 2 1560.61 1571.68 8.39 o -2 2 2 62.46 55.17 0.63 o -1 2 2 6098.61 5565.00 42.34 o 1 2 2 257.78 261.56 12.49 o 2 2 2 100.74 114.11 1.73 o 3 2 2 548.68 571.28 9.98 o 4 2 2 686.82 696.48 28.00 o 5 2 2 11.47 10.80 0.79 o 6 2 2 95.04 87.74 2.89 o 7 2 2 163.59 161.22 2.67 o 8 2 2 717.23 669.51 4.89 o 9 2 2 81.59 76.29 1.65 o 10 2 2 132.36 120.03 3.43 o 11 2 2 42.34 45.86 1.85 o -11 3 2 0.05 0.70 0.64 o -10 3 2 9.06 9.21 1.33 o -9 3 2 596.84 606.15 18.96 o -8 3 2 585.18 562.27 5.06 o -7 3 2 31.38 27.18 0.82 o -6 3 2 165.50 172.93 3.40 o -5 3 2 12.58 16.02 1.44 o -4 3 2 40.72 41.18 1.87 o -3 3 2 8.71 5.83 0.86 o -2 3 2 195.39 218.18 2.89 o -1 3 2 853.24 870.62 2.68 o 0 3 2 1.43 3.99 0.26 o 1 3 2 379.60 415.14 47.51 o 2 3 2 1.12 1.32 0.39 o 3 3 2 554.08 526.75 11.89 o 4 3 2 68.23 59.94 4.81 o 5 3 2 167.63 168.42 2.64 o 6 3 2 0.04 0.84 0.62 o 7 3 2 407.70 406.12 10.18 o 8 3 2 173.81 148.20 4.25 o 9 3 2 11.15 10.71 1.56 o 10 3 2 57.68 60.68 2.43 o 11 3 2 68.85 80.46 2.01 o -10 4 2 16.79 14.60 0.84 o -9 4 2 30.29 32.25 2.12 o -8 4 2 576.61 551.42 7.79 o -7 4 2 0.01 -0.08 1.11 o -6 4 2 323.35 291.04 2.92 o -5 4 2 0.02 0.75 0.93 o -4 4 2 57.17 53.59 2.36 o -3 4 2 191.29 194.57 8.95 o -2 4 2 55.01 64.12 1.36 o -1 4 2 1762.17 1784.11 27.57 o 0 4 2 1991.17 1924.70 4.73 o 1 4 2 34.52 33.42 0.96 o 2 4 2 261.99 244.12 3.53 o 3 4 2 75.28 68.95 10.18 o 4 4 2 4.13 2.39 0.74 o 5 4 2 16.70 19.36 1.34 o 6 4 2 1.95 1.01 1.27 o 7 4 2 1.63 2.92 1.00 o 8 4 2 3.39 1.01 0.93 o 9 4 2 39.27 43.86 1.35 o 10 4 2 164.04 185.36 3.50 o -10 5 2 14.37 15.52 0.73 o -9 5 2 182.92 179.75 2.48 o -8 5 2 14.32 15.03 1.16 o -7 5 2 9.39 9.01 1.06 o -6 5 2 10.58 18.53 1.61 o -5 5 2 112.87 98.12 3.11 o -4 5 2 48.03 55.52 1.65 o -3 5 2 4.11 5.20 1.27 o -2 5 2 31.45 47.39 2.02 o -1 5 2 6.11 9.64 1.09 o 0 5 2 28.11 28.13 1.68 o 1 5 2 4.45 168.16 100.03 o 2 5 2 4.16 7.97 1.02 o 3 5 2 2.93 5.27 0.79 o 4 5 2 5.16 30.64 1.22 o 5 5 2 0.06 1.13 1.50 o 6 5 2 21.66 21.79 1.25 o 7 5 2 260.07 248.10 3.42 o 8 5 2 4.93 3.81 0.84 o 9 5 2 41.39 43.26 1.16 o 10 5 2 28.88 29.43 1.25 o -9 6 2 13.88 14.10 0.68 o -8 6 2 220.74 208.32 2.71 o -7 6 2 0.61 1.24 0.82 o -6 6 2 188.13 163.92 3.93 o -5 6 2 0.02 8.60 5.83 o -4 6 2 2.87 1.06 1.09 o -3 6 2 8.66 5.92 0.87 o -2 6 2 3.22 3.00 0.96 o -1 6 2 250.04 246.84 2.66 o 0 6 2 388.02 378.45 5.87 o 1 6 2 111.61 116.62 4.26 o 2 6 2 14.07 12.06 0.86 o 3 6 2 205.65 182.23 4.32 o 4 6 2 13.14 15.61 1.99 o 5 6 2 0.47 -0.01 0.89 o 6 6 2 18.60 16.59 1.33 o 7 6 2 27.79 29.36 1.86 o 8 6 2 0.89 1.03 0.67 o 9 6 2 21.65 27.80 1.23 o -8 7 2 14.89 19.55 0.70 o -7 7 2 21.93 20.78 1.01 o -6 7 2 55.78 53.66 3.46 o -5 7 2 96.90 103.09 5.50 o -4 7 2 55.46 51.46 1.71 o -3 7 2 1.07 1.06 2.04 o -2 7 2 55.02 53.50 1.36 o -1 7 2 69.58 65.10 1.52 o 0 7 2 418.79 423.32 18.35 o 1 7 2 70.12 94.28 30.31 o 2 7 2 158.70 141.92 2.71 o 3 7 2 15.48 13.25 1.18 o 4 7 2 6.81 12.24 3.62 o 5 7 2 5.56 6.36 0.90 o 6 7 2 120.35 123.88 2.33 o 7 7 2 127.01 126.97 3.89 o -6 8 2 28.29 26.96 2.06 o -5 8 2 12.01 11.96 0.80 o -4 8 2 4.05 3.34 0.80 o -3 8 2 53.57 59.56 2.51 o -2 8 2 76.56 74.94 2.73 o -1 8 2 45.47 40.05 1.83 o 0 8 2 21.33 14.31 1.47 o 1 8 2 4.11 62.76 2.56 o 2 8 2 28.00 25.24 1.12 o 3 8 2 3.38 2.75 1.26 o 4 8 2 0.84 1.15 1.14 o 5 8 2 15.74 21.63 0.94 o -3 9 2 0.50 1.35 0.91 o -2 9 2 9.78 11.49 1.14 o -1 9 2 89.55 90.81 2.23 o 0 9 2 0.26 0.97 0.69 o 1 9 2 14.14 15.54 0.79 o 2 9 2 23.97 24.27 1.23 o 3 9 2 3.38 4.16 0.88 o -11 0 3 10.23 10.57 1.17 o -9 0 3 16.93 14.70 1.31 o -7 0 3 346.31 364.72 17.44 o -5 0 3 375.64 421.51 3.54 o -3 0 3 2787.55 2468.94 25.63 o 1 0 3 366.11 379.85 1.65 o 3 0 3 16.44 13.42 0.80 o 5 0 3 110.88 125.46 2.76 o 7 0 3 454.56 440.58 4.02 o 9 0 3 171.44 150.52 10.01 o 11 0 3 3.86 2.06 1.03 o -11 1 3 2.88 2.26 0.73 o -10 1 3 96.51 114.90 7.79 o -9 1 3 570.50 521.19 3.96 o -8 1 3 121.85 115.85 1.89 o -7 1 3 0.03 1.21 1.10 o -6 1 3 59.30 65.46 1.68 o -5 1 3 552.48 635.18 3.10 o -4 1 3 259.11 276.46 3.55 o -3 1 3 49.29 51.45 0.71 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