#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226815.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_2226815_Fobs loop_ _publ_author_name 'Dahmani, Siham' 'Rodi, Youssef Kandri' 'Zouihri, Hafid' 'Essassi, El Mokhtar' 'Ng, Seik Weng' _publ_section_title ; 6-Bromo-1,3-dimethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one ; _journal_coeditor_code CI5119 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1904 _journal_volume 66 _journal_year 2010 _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 95.398 _cell_angle_gamma 90.000 _cell_length_a 21.7981 _cell_length_b 3.9929 _cell_length_c 20.6636 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file ci5119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.16 _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 3 0 0 172.00 178.71 9.23 o 4 0 0 56993.06 53623.21 995.54 o 5 0 0 70.09 58.54 3.46 o 7 0 0 240.78 261.46 7.56 o 8 0 0 12194.42 12190.01 227.77 o 9 0 0 725.62 693.04 16.64 o 10 0 0 19592.34 19938.74 533.63 o 11 0 0 116.69 124.66 8.62 o 12 0 0 8614.68 8623.25 165.58 o 13 0 0 644.61 675.10 18.82 o 14 0 0 185.05 188.85 10.19 o 15 0 0 721.71 677.89 20.11 o 16 0 0 6447.11 6633.93 129.86 o 17 0 0 2.23 2.45 9.42 o 18 0 0 965.09 984.38 47.31 o 19 0 0 620.20 638.93 24.38 o 20 0 0 3089.76 3075.25 186.11 o 21 0 0 112.91 109.76 25.36 o 22 0 0 647.34 682.09 34.67 o 23 0 0 2.96 -12.61 21.64 o 24 0 0 307.35 304.24 43.08 o 25 0 0 131.09 87.95 41.99 o 26 0 0 124.74 154.45 46.45 o 27 0 0 137.56 113.65 44.07 o 28 0 0 820.02 846.20 71.47 o 29 0 0 12.05 -18.26 50.52 o 30 0 0 70.59 43.38 51.02 o 1 1 0 9916.02 10286.18 168.99 o 2 1 0 19087.88 19857.37 274.61 o 3 1 0 47.56 54.23 2.95 o 4 1 0 4219.28 4203.05 52.31 o 5 1 0 7546.30 7912.36 111.01 o 6 1 0 758.79 774.09 10.35 o 7 1 0 655.04 717.18 10.68 o 8 1 0 12254.39 12676.87 157.31 o 9 1 0 1403.33 1295.95 19.29 o 10 1 0 5376.97 5501.43 150.10 o 11 1 0 432.89 464.34 10.20 o 12 1 0 2200.42 2298.09 31.01 o 13 1 0 0.80 8.58 4.96 o 14 1 0 3056.52 3010.50 46.34 o 15 1 0 409.30 394.08 11.03 o 16 1 0 1130.23 1116.84 27.91 o 17 1 0 1526.06 1598.02 28.26 o 18 1 0 1579.29 1582.97 28.42 o 19 1 0 8.45 -0.61 10.20 o 20 1 0 635.20 641.86 26.90 o 21 1 0 1227.09 1217.12 41.16 o 22 1 0 43.83 30.64 18.35 o 23 1 0 65.20 59.91 20.16 o 24 1 0 361.38 373.27 26.88 o 25 1 0 65.90 39.02 23.77 o 26 1 0 214.34 182.06 25.71 o 27 1 0 1.42 -42.45 28.30 o 28 1 0 14.40 -22.36 32.34 o 29 1 0 47.86 45.00 37.08 o 30 1 0 43.36 24.22 55.19 o 0 2 0 261.03 278.07 9.65 o 1 2 0 5009.23 4885.94 127.78 o 2 2 0 48.75 58.92 10.92 o 3 2 0 77.89 80.50 9.43 o 4 2 0 625.95 637.53 39.80 o 5 2 0 7105.95 7281.41 120.70 o 6 2 0 230.65 279.53 13.33 o 7 2 0 1203.76 1127.71 20.81 o 8 2 0 4.36 1.61 4.48 o 9 2 0 1364.28 1468.18 23.49 o 10 2 0 20.54 7.86 5.52 o 11 2 0 1364.20 1315.30 23.81 o 12 2 0 830.09 845.90 19.09 o 13 2 0 471.16 455.87 11.27 o 14 2 0 759.00 802.21 17.79 o 15 2 0 376.47 369.18 13.86 o 16 2 0 617.27 621.45 19.09 o 17 2 0 406.32 433.95 15.80 o 18 2 0 204.28 196.72 15.19 o 19 2 0 50.86 22.08 13.37 o 20 2 0 24.53 34.21 17.61 o 21 2 0 53.32 42.53 19.18 o 22 2 0 203.69 230.83 28.39 o 23 2 0 82.68 54.46 27.06 o 24 2 0 17.19 18.31 39.31 o 25 2 0 0.01 -23.72 28.14 o 26 2 0 198.50 159.15 33.83 o 27 2 0 4.15 2.67 71.52 o 28 2 0 4.35 -45.90 34.73 o 1 3 0 1061.05 1023.37 26.77 o 2 3 0 958.68 1002.69 31.58 o 3 3 0 2898.26 2758.28 77.97 o 4 3 0 714.18 741.41 27.02 o 5 3 0 570.55 588.03 24.85 o 6 3 0 188.00 182.59 14.63 o 7 3 0 917.96 871.93 19.76 o 8 3 0 421.37 417.52 12.01 o 9 3 0 2016.68 2051.91 37.31 o 10 3 0 193.79 185.36 10.32 o 11 3 0 43.71 45.76 15.89 o 12 3 0 472.08 464.50 19.88 o 13 3 0 467.42 422.71 19.38 o 14 3 0 322.14 337.03 18.89 o 15 3 0 141.68 123.50 16.63 o 16 3 0 64.74 68.79 11.44 o 17 3 0 1.59 1.76 20.68 o 18 3 0 285.35 315.12 20.37 o 19 3 0 216.93 252.60 20.25 o 20 3 0 20.83 24.57 32.11 o 21 3 0 140.61 155.94 29.70 o 22 3 0 7.70 23.58 28.34 o 23 3 0 88.12 136.19 29.92 o 24 3 0 223.67 225.26 35.37 o 25 3 0 110.05 72.58 35.44 o 0 4 0 44.46 26.01 17.27 o 1 4 0 18.79 19.53 11.97 o 2 4 0 34.26 53.85 20.60 o 3 4 0 0.05 -4.42 11.20 o 4 4 0 5.35 18.55 10.79 o 5 4 0 19.03 19.47 10.63 o 6 4 0 189.86 207.18 10.64 o 7 4 0 4.96 2.89 9.86 o 8 4 0 1.54 0.71 11.08 o 9 4 0 26.07 26.03 12.17 o 10 4 0 7.38 6.44 13.07 o 11 4 0 168.95 157.02 15.64 o 12 4 0 83.84 90.14 15.37 o 13 4 0 0.24 -13.31 15.07 o 14 4 0 26.95 19.12 23.17 o 15 4 0 68.91 72.46 17.94 o 16 4 0 8.25 -16.04 22.17 o 17 4 0 5.34 -6.69 22.39 o 18 4 0 56.24 109.59 26.46 o 19 4 0 0.92 -2.72 25.52 o 20 4 0 21.35 25.67 27.51 o 21 4 0 21.34 25.36 30.36 o 1 5 0 99.57 106.92 32.31 o 2 5 0 3.57 3.05 18.21 o 3 5 0 136.13 194.81 19.90 o 4 5 0 0.14 -16.73 16.78 o 5 5 0 11.55 54.99 32.86 o 6 5 0 8.43 11.61 31.37 o 7 5 0 41.53 40.60 34.25 o 8 5 0 0.29 11.42 34.15 o 9 5 0 228.32 178.97 40.10 o 10 5 0 4.10 44.07 38.41 o 11 5 0 17.07 42.68 40.40 o 12 5 0 13.46 9.33 38.61 o 13 5 0 32.42 -0.79 42.48 o -30 1 1 5.71 36.83 53.90 o -29 1 1 2.07 58.12 37.02 o -28 1 1 108.68 98.23 37.87 o -27 1 1 7.87 0.34 32.36 o -26 1 1 127.99 171.14 25.36 o -25 1 1 221.52 195.83 24.70 o -24 1 1 11.47 -1.53 19.75 o -23 1 1 612.99 625.04 29.53 o -22 1 1 605.58 608.44 29.28 o -21 1 1 13.02 19.30 18.29 o -20 1 1 978.93 911.10 33.47 o -19 1 1 460.71 509.54 17.77 o -18 1 1 6.40 1.27 8.01 o -17 1 1 4358.78 4464.83 67.78 o -16 1 1 4283.45 4391.42 66.44 o -15 1 1 101.89 106.39 7.51 o -14 1 1 1431.30 1385.61 24.10 o -13 1 1 301.85 265.64 7.84 o -12 1 1 3309.07 3503.89 45.88 o -11 1 1 11844.71 12181.09 162.77 o -10 1 1 4180.57 4146.48 61.05 o -9 1 1 222.17 202.39 6.03 o -8 1 1 2.07 -1.77 2.97 o -7 1 1 3589.11 3629.13 46.06 o -6 1 1 3150.35 3193.07 38.32 o -5 1 1 652.71 577.54 9.82 o -4 1 1 11930.22 12535.68 163.77 o -3 1 1 5860.36 6010.58 84.02 o -2 1 1 6347.26 6752.60 101.71 o -1 1 1 27315.13 27467.43 503.98 o 0 1 1 1113.05 1105.91 19.49 o 1 1 1 1116.39 1318.40 20.66 o 2 1 1 3221.80 3244.13 54.07 o 3 1 1 65361.96 61161.30 2234.37 o 4 1 1 149.05 147.85 3.30 o 5 1 1 7875.50 7922.79 92.87 o 6 1 1 7185.35 7513.55 93.65 o 7 1 1 504.47 533.89 8.15 o 8 1 1 26.66 31.49 2.91 o 9 1 1 14665.34 14852.82 175.74 o 10 1 1 16.44 9.66 2.96 o 11 1 1 7727.52 7764.04 104.59 o 12 1 1 1490.47 1463.53 22.40 o 13 1 1 4.74 1.44 4.30 o 14 1 1 482.65 546.85 11.85 o 15 1 1 748.30 736.23 14.47 o 16 1 1 1310.17 1352.13 23.48 o 17 1 1 1441.94 1433.81 23.88 o 18 1 1 404.61 381.68 15.19 o 19 1 1 3.46 -1.22 10.29 o 20 1 1 55.09 41.71 18.44 o 21 1 1 89.83 101.22 19.10 o 22 1 1 397.16 349.22 24.92 o 23 1 1 56.06 45.56 20.48 o 24 1 1 1.16 11.20 20.30 o 25 1 1 118.84 159.52 30.23 o 26 1 1 49.35 35.87 24.06 o 27 1 1 50.83 73.41 31.20 o 28 1 1 18.53 34.44 35.22 o 29 1 1 5.57 7.47 36.38 o -28 2 1 63.31 106.84 44.62 o -27 2 1 36.02 91.38 33.84 o -26 2 1 184.35 144.71 93.90 o -25 2 1 36.16 48.00 30.98 o -24 2 1 176.09 197.66 33.40 o -23 2 1 0.49 -4.96 25.40 o -22 2 1 10.18 29.02 24.78 o -21 2 1 236.69 277.93 29.50 o -20 2 1 657.27 626.08 53.38 o -19 2 1 330.53 279.73 22.87 o -18 2 1 1217.36 1200.90 32.74 o -17 2 1 7.54 16.95 7.96 o -16 2 1 9.25 18.83 8.00 o -15 2 1 1987.92 1934.53 34.53 o -14 2 1 2502.92 2526.00 42.73 o -13 2 1 836.14 885.62 17.19 o -12 2 1 3759.31 3738.82 59.74 o -11 2 1 2326.02 2439.09 40.16 o -10 2 1 0.38 -4.23 5.43 o -9 2 1 4100.42 4186.68 60.66 o -8 2 1 3477.05 3274.02 56.58 o -7 2 1 588.18 616.87 11.32 o -6 2 1 7846.41 8040.85 113.15 o -5 2 1 2802.31 2753.99 42.65 o -4 2 1 238.35 262.28 11.12 o -3 2 1 2502.23 2624.46 59.26 o -2 2 1 7256.56 7237.95 154.55 o -1 2 1 308.79 304.93 7.96 o 0 2 1 832.56 913.63 25.97 o 1 2 1 13946.40 14011.20 363.12 o 2 2 1 1139.21 1083.24 31.48 o 3 2 1 565.48 501.71 36.28 o 4 2 1 1970.77 2137.04 44.41 o 5 2 1 375.44 426.54 23.61 o 6 2 1 149.01 148.84 6.58 o 7 2 1 10577.36 11007.06 154.48 o 8 2 1 1582.82 1544.44 40.34 o 9 2 1 440.89 379.56 11.10 o 10 2 1 1008.53 1089.47 22.34 o 11 2 1 1169.92 1210.55 31.50 o 12 2 1 6.20 -9.71 7.30 o 13 2 1 2783.90 2845.51 47.29 o 14 2 1 324.41 280.29 11.74 o 15 2 1 259.46 246.51 18.08 o 16 2 1 403.85 423.01 15.04 o 17 2 1 876.71 864.82 23.45 o 18 2 1 27.41 60.05 15.33 o 19 2 1 1246.71 1228.17 33.58 o 20 2 1 44.90 2.32 18.35 o 21 2 1 66.09 65.68 19.58 o 22 2 1 53.41 100.91 25.10 o 23 2 1 407.44 382.03 33.78 o 24 2 1 32.68 5.29 30.27 o 25 2 1 93.27 84.40 31.35 o 26 2 1 12.70 -27.12 29.76 o 27 2 1 88.65 86.24 47.15 o 28 2 1 9.91 5.44 34.04 o -25 3 1 40.06 40.99 34.34 o -24 3 1 17.23 -3.38 31.84 o -23 3 1 10.96 -9.99 28.99 o -22 3 1 12.90 -3.65 27.40 o -21 3 1 162.26 98.10 27.66 o -20 3 1 37.10 17.30 25.68 o -19 3 1 104.25 86.69 18.16 o -18 3 1 44.54 40.01 16.54 o -17 3 1 55.81 59.06 14.83 o -16 3 1 177.97 165.01 13.27 o -15 3 1 877.74 846.41 30.46 o -14 3 1 368.08 365.83 21.86 o -13 3 1 588.19 607.85 27.78 o -12 3 1 4.85 12.13 11.83 o -11 3 1 336.86 350.88 16.54 o -10 3 1 125.57 150.16 19.17 o -9 3 1 1211.02 1215.61 24.24 o -8 3 1 851.56 824.51 20.17 o -7 3 1 609.31 570.21 15.21 o -6 3 1 425.31 405.14 15.98 o -5 3 1 2.89 2.42 5.13 o -4 3 1 729.08 733.73 45.46 o -3 3 1 1048.62 1078.61 22.90 o -2 3 1 2898.10 2886.58 54.87 o -1 3 1 1301.47 1256.10 25.67 o 0 3 1 8.52 -5.52 5.95 o 1 3 1 23.46 11.36 8.60 o 2 3 1 1610.35 1478.04 43.44 o 3 3 1 1079.31 1040.35 33.44 o 4 3 1 788.26 792.27 28.92 o 5 3 1 729.71 732.36 28.49 o 6 3 1 9.06 -18.20 12.13 o 7 3 1 91.93 78.75 9.98 o 8 3 1 878.02 820.98 23.43 o 9 3 1 1721.49 1711.49 31.76 o 10 3 1 539.04 545.04 16.83 o 11 3 1 136.46 127.42 13.54 o 12 3 1 177.38 149.75 13.68 o 13 3 1 241.82 224.40 15.53 o 14 3 1 123.65 156.27 18.43 o 15 3 1 784.25 745.10 28.09 o 16 3 1 217.21 214.95 14.28 o 17 3 1 158.79 157.68 16.39 o 18 3 1 31.23 27.81 15.77 o 19 3 1 232.68 200.91 19.80 o 20 3 1 32.45 30.59 25.49 o 21 3 1 117.47 133.59 27.44 o 22 3 1 30.35 24.79 27.54 o 23 3 1 20.28 48.76 34.64 o 24 3 1 19.12 39.95 32.01 o 25 3 1 1.65 -21.76 50.77 o -21 4 1 48.85 42.14 29.99 o -20 4 1 49.55 36.03 28.03 o -19 4 1 109.97 105.13 29.03 o -18 4 1 0.08 -34.76 25.04 o -17 4 1 71.63 26.05 24.51 o -16 4 1 234.13 237.39 39.11 o -15 4 1 33.32 49.05 18.07 o -14 4 1 88.50 92.60 17.64 o -13 4 1 490.55 471.07 22.84 o -12 4 1 64.10 53.68 15.29 o -11 4 1 24.06 20.00 14.36 o -10 4 1 531.54 507.80 21.37 o -9 4 1 34.72 25.31 14.39 o -8 4 1 210.03 206.96 13.84 o -7 4 1 463.87 460.81 18.43 o -6 4 1 686.47 685.21 27.66 o -5 4 1 103.62 99.07 13.29 o -4 4 1 670.74 654.50 25.95 o -3 4 1 234.40 230.84 15.41 o -2 4 1 46.10 41.92 12.41 o -1 4 1 208.63 210.56 15.15 o 0 4 1 1132.41 1149.21 36.79 o 1 4 1 31.51 55.97 11.80 o 2 4 1 961.45 989.24 32.82 o 3 4 1 48.32 7.05 21.24 o 4 4 1 43.72 37.42 21.64 o 5 4 1 454.34 456.10 33.85 o 6 4 1 758.79 800.74 49.63 o 7 4 1 2.31 2.73 14.21 o 8 4 1 1040.73 1053.50 30.65 o 9 4 1 21.98 28.13 11.80 o 10 4 1 122.50 112.22 13.49 o 11 4 1 242.79 225.66 16.29 o 12 4 1 759.15 772.20 28.18 o 13 4 1 0.91 -3.82 15.04 o 14 4 1 128.56 149.48 18.03 o 15 4 1 7.58 -19.77 16.41 o 16 4 1 11.51 4.93 21.63 o 17 4 1 57.75 44.97 24.18 o 18 4 1 229.77 250.41 28.71 o 19 4 1 9.09 -3.77 25.18 o 20 4 1 68.38 61.02 29.04 o 21 4 1 7.39 -16.55 45.26 o -13 5 1 3.11 3.87 43.08 o -12 5 1 149.58 141.84 44.37 o -11 5 1 46.51 51.12 38.12 o -10 5 1 23.31 -1.39 37.42 o -9 5 1 114.73 138.37 40.20 o -8 5 1 281.81 289.74 42.38 o -7 5 1 13.66 -2.78 34.34 o -6 5 1 12.01 -18.65 18.40 o -5 5 1 195.98 233.22 22.09 o -4 5 1 28.77 27.74 18.01 o -3 5 1 83.15 145.89 19.88 o -2 5 1 141.67 157.60 19.70 o -1 5 1 0.09 -4.96 21.54 o 0 5 1 49.65 47.49 18.74 o 1 5 1 112.76 140.18 28.39 o 2 5 1 104.38 113.51 18.62 o 3 5 1 90.84 109.56 17.99 o 4 5 1 108.30 98.27 32.66 o 5 5 1 16.69 1.99 32.86 o 6 5 1 1.32 -13.50 34.05 o 7 5 1 130.63 158.62 37.62 o 8 5 1 52.77 51.52 36.73 o 9 5 1 0.44 -21.84 36.13 o 10 5 1 54.64 100.35 40.30 o 11 5 1 10.15 -7.84 40.70 o 12 5 1 0.66 -32.36 41.29 o 13 5 1 16.22 31.47 41.89 o -30 0 2 111.15 128.64 52.11 o -29 0 2 90.60 108.59 54.49 o -28 0 2 128.87 122.59 46.35 o -27 0 2 381.20 491.74 55.49 o -26 0 2 106.05 134.90 46.55 o -25 0 2 1.39 29.68 37.32 o -24 0 2 12.49 23.03 34.15 o -23 0 2 1350.72 1434.82 56.48 o -22 0 2 330.75 323.90 32.26 o -21 0 2 2544.30 2616.12 81.41 o -20 0 2 195.25 203.55 21.22 o -19 0 2 1718.90 1701.68 60.56 o -18 0 2 1261.24 1266.47 32.23 o -17 0 2 6845.60 6736.96 132.47 o -16 0 2 273.91 277.50 13.14 o -15 0 2 6395.71 6658.15 130.08 o -14 0 2 334.64 352.38 17.67 o -13 0 2 16511.83 17914.27 340.42 o -12 0 2 248.58 256.16 10.47 o -11 0 2 15778.47 14997.20 285.00 o -10 0 2 178.34 172.08 7.87 o -9 0 2 1090.08 1032.12 30.83 o -8 0 2 12056.74 12606.34 212.35 o -7 0 2 10654.70 10471.20 195.75 o -6 0 2 8.99 1.57 2.89 o -5 0 2 50249.67 48162.47 1883.28 o -4 0 2 12.18 11.39 2.15 o -3 0 2 10524.76 10422.03 226.66 o -2 0 2 9122.38 5632.77 208.75 o 2 0 2 7786.77 6964.80 302.20 o 3 0 2 4827.50 5055.71 71.35 o 4 0 2 1157.68 1092.09 16.20 o 5 0 2 52011.61 53640.68 888.16 o 6 0 2 360.42 383.32 9.90 o 7 0 2 3935.77 3991.77 67.52 o 9 0 2 1725.95 1611.31 66.01 o 10 0 2 237.79 210.69 7.81 o 11 0 2 12858.09 12516.33 463.35 o 12 0 2 1406.97 1533.19 29.16 o 13 0 2 8393.28 9185.13 156.30 o 14 0 2 7045.43 7520.25 128.95 o 15 0 2 7739.81 7853.50 134.78 o 16 0 2 1797.07 1786.51 34.99 o 17 0 2 4989.44 5172.76 90.90 o 18 0 2 53.68 43.28 8.64 o 19 0 2 21.70 16.23 11.14 o 20 0 2 4251.54 4225.77 120.36 o 21 0 2 2319.10 2150.85 68.91 o 22 0 2 979.68 880.12 41.21 o 23 0 2 366.04 371.14 45.66 o 24 0 2 242.91 134.10 41.79 o 25 0 2 60.48 30.37 38.12 o 26 0 2 231.80 265.42 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