#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229705.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_2229705_Fobs loop_ _publ_author_name 'Schmidt, Nicole' 'Schwarzer, Anke' 'Weber, Edwin' _publ_section_title ; 5,7-Dibromo-2-methylquinolin-8-ol ; _journal_coeditor_code IM2267 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o794 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.167 _cell_angle_gamma 90.000 _cell_length_a 22.2221 _cell_length_b 4.0479 _cell_length_c 21.7221 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8333 _[local]_cod_data_source_file im2267Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nisc_1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 493.66 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1174.65 1194.68 25.24 o 4 0 0 741.41 750.72 23.52 o 6 0 0 119417.94 103286.27 1242.89 o 8 0 0 51022.23 50628.62 610.47 o 10 0 0 373.41 286.31 52.87 o 12 0 0 14868.57 17309.69 268.44 o 14 0 0 36443.61 34532.19 538.96 o 16 0 0 129.74 234.84 22.40 o 18 0 0 18292.46 18309.41 289.58 o 20 0 0 43561.80 44166.69 1267.15 o 22 0 0 2714.56 2272.65 95.77 o 24 0 0 24602.03 24161.83 759.39 o 26 0 0 10538.98 9908.51 360.90 o 1 1 0 19667.21 19380.64 157.52 o 3 1 0 31704.51 33078.11 287.14 o 5 1 0 22.20 56.92 6.15 o 7 1 0 56111.54 54325.25 448.97 o 9 1 0 57.09 161.11 15.20 o 11 1 0 23682.61 25201.41 249.81 o 13 1 0 34487.32 34419.60 321.71 o 15 1 0 6131.62 6400.44 97.71 o 17 1 0 7592.01 7453.60 104.21 o 19 1 0 4907.92 4695.29 93.05 o 21 1 0 8699.15 8776.04 151.87 o 23 1 0 2457.64 2653.83 75.22 o 25 1 0 5440.67 5176.09 109.69 o 0 2 0 16979.50 17481.24 186.36 o 2 2 0 45156.45 44250.67 391.96 o 4 2 0 3843.89 3845.02 40.05 o 6 2 0 5311.98 5113.73 50.27 o 8 2 0 29853.01 29926.60 264.53 o 10 2 0 1521.22 1441.28 21.48 o 12 2 0 2757.48 2818.38 39.24 o 14 2 0 6919.30 6999.98 94.01 o 16 2 0 13826.01 13955.69 176.50 o 18 2 0 1317.25 1318.84 41.34 o 20 2 0 496.24 509.89 43.17 o 22 2 0 15321.05 15241.75 245.23 o 1 3 0 8828.73 8869.93 88.06 o 3 3 0 8285.33 8177.11 77.14 o 5 3 0 13260.91 13044.60 143.31 o 7 3 0 205.21 224.99 12.31 o 9 3 0 42551.88 42474.90 433.98 o 11 3 0 9891.81 10115.48 114.77 o 13 3 0 508.06 505.40 25.72 o 15 3 0 21621.21 21533.58 265.22 o 17 3 0 260.36 223.12 31.85 o 19 3 0 0.96 10.55 34.31 o 2 4 0 11132.00 10973.37 330.54 o 4 4 0 2549.09 2504.56 87.54 o 6 4 0 582.55 545.03 23.54 o 8 4 0 8681.32 8668.54 158.12 o 10 4 0 759.92 715.38 45.00 o 12 4 0 1630.76 1543.49 42.44 o 14 4 0 749.71 712.78 35.66 o -25 1 1 1144.32 1108.28 54.77 o -23 1 1 4297.65 3983.62 90.21 o -21 1 1 5104.40 5326.68 104.36 o -19 1 1 10409.68 10557.46 157.32 o -17 1 1 6647.43 6483.90 102.49 o -15 1 1 13822.60 14320.49 174.25 o -13 1 1 25190.42 25497.94 239.67 o -11 1 1 2458.65 2535.97 32.41 o -9 1 1 5789.06 5978.81 73.63 o -7 1 1 1152.52 1300.75 15.13 o -5 1 1 36991.82 38688.11 309.56 o -3 1 1 40453.89 41058.83 360.69 o -1 1 1 713.69 624.71 8.94 o 1 1 1 42199.97 41139.68 287.93 o 3 1 1 31430.31 32150.31 272.26 o 5 1 1 15220.99 14965.26 123.53 o 7 1 1 31475.95 32953.25 274.08 o 9 1 1 18648.13 20941.29 190.15 o 11 1 1 3616.91 3370.57 40.05 o 13 1 1 64.89 100.20 25.98 o 15 1 1 245.32 200.40 15.44 o 17 1 1 568.36 669.78 25.27 o 19 1 1 3083.95 3197.94 78.79 o 21 1 1 10344.26 9729.67 164.95 o 23 1 1 6353.72 6225.70 120.54 o 25 1 1 5226.26 5312.00 120.80 o -22 2 1 3069.68 3058.46 80.16 o -20 2 1 1709.09 1584.94 67.66 o -18 2 1 23.34 21.29 27.43 o -16 2 1 364.18 380.82 23.69 o -14 2 1 5285.27 5179.37 67.72 o -12 2 1 10973.29 11251.04 118.28 o -10 2 1 8353.30 8388.25 81.30 o -8 2 1 19782.79 19494.46 189.93 o -6 2 1 10876.92 10653.26 89.93 o -4 2 1 28164.87 29014.75 262.75 o -2 2 1 24721.64 24772.11 211.39 o 0 2 1 8947.20 8901.29 72.82 o 2 2 1 410.17 569.66 13.10 o 4 2 1 49.40 52.13 15.75 o 6 2 1 13279.40 13660.49 130.36 o 8 2 1 6358.72 6423.18 60.87 o 10 2 1 6682.30 6460.60 64.54 o 12 2 1 21829.86 21926.19 251.55 o 14 2 1 11088.76 11101.68 141.56 o 16 2 1 11027.04 10893.50 155.93 o 18 2 1 6679.20 7099.35 111.11 o 20 2 1 1289.20 1312.11 60.83 o 22 2 1 339.00 292.89 44.71 o -19 3 1 953.65 867.10 40.94 o -17 3 1 79.83 89.03 29.32 o -15 3 1 745.33 644.06 29.47 o -13 3 1 400.71 409.32 24.43 o -11 3 1 569.37 578.29 17.26 o -9 3 1 1911.87 1781.95 38.27 o -7 3 1 71.23 91.70 10.67 o -5 3 1 48.12 99.74 28.32 o -3 3 1 250.57 242.72 11.47 o -1 3 1 355.68 348.11 11.16 o 1 3 1 1477.26 1522.99 37.66 o 3 3 1 375.91 423.56 11.51 o 5 3 1 2130.93 2140.99 36.24 o 7 3 1 111.91 86.66 15.08 o 9 3 1 96.51 68.16 16.82 o 11 3 1 927.75 919.79 21.85 o 13 3 1 636.83 629.77 24.23 o 15 3 1 150.45 127.87 28.88 o 17 3 1 37.81 29.00 30.96 o 19 3 1 538.30 640.08 39.97 o -14 4 1 1140.12 1147.06 43.86 o -12 4 1 1425.92 1343.00 38.75 o -10 4 1 4984.10 5018.65 133.98 o -8 4 1 108.01 59.98 32.92 o -6 4 1 4023.59 3969.51 60.30 o -4 4 1 6960.28 6931.75 208.91 o -2 4 1 1072.16 972.68 41.37 o 2 4 1 2362.27 2289.94 58.17 o 4 4 1 2321.10 2370.68 108.86 o 6 4 1 32.32 14.33 19.66 o 8 4 1 599.19 572.73 32.74 o 10 4 1 4908.58 4999.01 95.79 o 12 4 1 1177.66 1180.83 40.64 o 14 4 1 5607.47 5428.36 99.28 o -26 0 2 41.98 162.94 99.97 o -24 0 2 58.52 0.00 79.89 o -22 0 2 1062.23 1137.81 94.46 o -20 0 2 30965.17 31310.73 1772.05 o -18 0 2 7221.36 7120.37 123.09 o -16 0 2 2374.92 2170.78 54.04 o -14 0 2 95822.64 90731.51 1211.41 o -12 0 2 22932.81 24654.14 333.83 o -10 0 2 12836.23 13627.63 168.34 o -8 0 2 90094.24 83058.74 1066.21 o -6 0 2 27745.53 27419.45 392.87 o -4 0 2 1102.04 1183.10 47.86 o -2 0 2 19263.19 18646.13 266.84 o 0 0 2 18399.08 16164.45 394.62 o 2 0 2 12722.07 13021.23 188.72 o 4 0 2 68217.80 64587.52 892.00 o 6 0 2 93852.66 86576.51 1198.03 o 8 0 2 3676.19 4220.27 58.52 o 10 0 2 112155.27 108389.28 1340.62 o 12 0 2 25570.45 26994.22 377.97 o 14 0 2 3344.02 3736.20 108.33 o 16 0 2 30863.59 31688.73 490.44 o 18 0 2 7348.31 8004.25 184.93 o 20 0 2 2770.88 2972.77 82.50 o 22 0 2 113.77 69.47 52.60 o 24 0 2 24204.25 23311.00 519.65 o -25 1 2 213.14 286.83 53.70 o -23 1 2 53.87 26.64 39.38 o -21 1 2 21382.51 21188.06 328.21 o -19 1 2 396.10 362.18 38.89 o -17 1 2 389.64 410.88 22.66 o -15 1 2 7471.08 6955.06 97.01 o -13 1 2 23700.32 23382.96 232.95 o -11 1 2 2502.07 2760.73 47.31 o -9 1 2 1065.72 1138.31 18.53 o -7 1 2 79210.05 75614.39 601.22 o -5 1 2 51846.96 52791.14 422.92 o -3 1 2 115384.07 108814.70 914.31 o -1 1 2 121384.52 108473.98 863.79 o 1 1 2 25317.76 25718.06 192.88 o 3 1 2 58750.21 56489.56 512.14 o 5 1 2 1763.88 1730.22 19.78 o 7 1 2 53502.43 54902.29 490.87 o 9 1 2 14086.95 13700.61 122.04 o 11 1 2 6493.51 5945.40 58.13 o 13 1 2 21278.41 21830.63 197.69 o 15 1 2 5899.98 6289.89 82.41 o 17 1 2 37254.82 36688.36 679.64 o 19 1 2 203.53 270.11 26.91 o 21 1 2 237.66 252.39 34.39 o 23 1 2 15053.35 15144.09 305.93 o 25 1 2 972.36 996.65 66.77 o -24 2 2 125.72 85.35 43.65 o -22 2 2 7046.59 7020.79 129.02 o -20 2 2 1807.25 1708.09 57.97 o -18 2 2 7049.36 6861.52 116.96 o -16 2 2 15515.96 15601.22 180.37 o -14 2 2 7900.53 7973.43 96.82 o -12 2 2 17990.53 18452.53 189.07 o -10 2 2 5394.28 5675.64 57.34 o -8 2 2 26771.16 27886.33 285.60 o -6 2 2 53005.99 53529.72 436.56 o -4 2 2 382.32 330.75 15.70 o -2 2 2 4896.52 5022.74 44.28 o 0 2 2 10275.91 10260.27 91.78 o 2 2 2 25574.13 24951.37 208.35 o 4 2 2 4217.19 4601.36 52.78 o 6 2 2 112.68 189.88 16.78 o 8 2 2 32278.40 31292.94 275.58 o 10 2 2 860.72 834.59 15.11 o 12 2 2 843.61 885.85 17.66 o 14 2 2 19912.36 19853.31 225.12 o 16 2 2 12493.73 12349.06 174.30 o 18 2 2 1581.32 1723.20 49.46 o 20 2 2 440.42 438.79 41.11 o 22 2 2 4939.81 5273.57 108.87 o -19 3 2 8462.15 8580.43 132.50 o -17 3 2 3422.23 3364.62 70.63 o -15 3 2 2263.79 2249.89 48.00 o -13 3 2 6198.44 6130.93 77.75 o -11 3 2 5052.69 5049.94 58.96 o -9 3 2 20863.73 21046.90 228.96 o -7 3 2 66.08 119.59 17.25 o -5 3 2 55428.79 54836.44 481.75 o -3 3 2 9932.31 9921.23 92.20 o -1 3 2 2128.23 2144.86 29.53 o 1 3 2 36745.98 35880.14 385.58 o 3 3 2 300.68 347.31 11.63 o 5 3 2 782.03 789.63 19.73 o 7 3 2 7511.61 7540.54 84.04 o 9 3 2 15093.07 14931.13 147.59 o 11 3 2 374.88 388.31 16.71 o 13 3 2 419.15 428.31 21.84 o 15 3 2 24944.30 25476.70 287.65 o 17 3 2 200.47 253.92 45.18 o 19 3 2 10318.72 10217.70 154.62 o -14 4 2 524.74 568.12 48.74 o -12 4 2 8421.41 8497.38 134.24 o -10 4 2 1246.70 1079.99 162.35 o -8 4 2 2095.51 2103.64 55.85 o -6 4 2 15308.94 15364.48 217.85 o -4 4 2 500.67 481.03 30.94 o -2 4 2 1460.90 1405.10 38.43 o 0 4 2 2514.16 2403.83 58.44 o 2 4 2 13217.04 13037.34 274.87 o 4 4 2 2718.29 2678.94 87.36 o 6 4 2 202.42 201.19 25.79 o 8 4 2 12533.75 12619.89 236.91 o 10 4 2 13.50 31.60 19.15 o 12 4 2 815.00 819.35 45.84 o 14 4 2 5038.14 5016.20 75.78 o -25 1 3 400.11 408.99 56.46 o -23 1 3 718.49 699.88 56.24 o -21 1 3 1.94 0.00 43.76 o -19 1 3 666.14 682.80 28.77 o -17 1 3 5599.91 5642.14 75.96 o -15 1 3 20836.44 21250.41 213.37 o -13 1 3 8344.55 8200.45 88.58 o -11 1 3 15640.33 15016.23 147.58 o -9 1 3 21303.76 22065.72 191.89 o -7 1 3 9066.49 8209.78 64.74 o -5 1 3 25605.86 26728.52 201.55 o -3 1 3 68257.68 68137.21 593.15 o -1 1 3 276.91 316.40 7.06 o 1 1 3 5596.39 5941.29 45.42 o 3 1 3 9812.20 10215.67 95.78 o 5 1 3 34417.80 34586.99 303.97 o 7 1 3 16445.11 17086.51 148.26 o 9 1 3 15677.80 15384.45 151.71 o 11 1 3 18295.38 18192.13 161.39 o 13 1 3 13340.93 13696.36 135.76 o 15 1 3 11309.00 11461.94 138.99 o 17 1 3 5342.55 5547.34 163.98 o 19 1 3 16.73 31.12 25.46 o 21 1 3 220.01 233.92 34.31 o 23 1 3 8.03 0.00 38.62 o -24 2 3 3231.72 3240.51 102.84 o -22 2 3 10096.47 9710.44 192.60 o -20 2 3 6779.86 6579.90 106.60 o -18 2 3 2904.10 2950.09 56.15 o -16 2 3 15868.77 15943.40 198.39 o -14 2 3 2553.58 2528.71 42.47 o -12 2 3 629.45 621.74 17.36 o -10 2 3 2082.59 2102.73 27.09 o -8 2 3 6932.13 7182.54 73.35 o -6 2 3 40942.85 42862.76 376.64 o -4 2 3 7054.17 7011.44 65.93 o -2 2 3 17846.82 17090.09 134.14 o 0 2 3 21459.03 21250.28 188.39 o 2 2 3 8971.06 8730.86 77.82 o 4 2 3 19349.35 18985.91 176.66 o 6 2 3 12592.02 13250.52 128.87 o 8 2 3 6536.40 6966.01 67.07 o 10 2 3 126.61 106.20 11.36 o 12 2 3 2556.35 2544.52 35.56 o 14 2 3 3373.34 3638.53 50.27 o 16 2 3 2655.54 2975.67 60.15 o 18 2 3 12400.08 12166.09 175.20 o 20 2 3 7396.27 7166.36 135.57 o 22 2 3 4746.93 5063.41 108.18 o -19 3 3 4.42 0.00 33.59 o -17 3 3 174.10 192.14 28.82 o -15 3 3 306.04 248.91 22.16 o -13 3 3 66.46 28.64 17.81 o -11 3 3 1019.31 978.53 27.56 o -9 3 3 460.64 408.34 25.69 o -7 3 3 38.57 46.46 10.75 o -5 3 3 363.46 340.83 38.68 o -3 3 3 1184.76 1155.54 21.03 o -1 3 3 2296.00 2250.89 27.20 o 1 3 3 404.47 441.06 25.53 o 3 3 3 72.80 61.90 12.66 o 5 3 3 3778.29 3716.11 45.70 o 7 3 3 122.16 133.57 17.15 o 9 3 3 579.81 560.38 16.86 o 11 3 3 252.48 229.20 18.67 o 13 3 3 59.18 90.71 18.34 o 15 3 3 87.17 130.83 29.80 o 17 3 3 63.50 81.01 32.25 o 19 3 3 500.74 467.75 41.02 o -14 4 3 1915.64 1878.21 55.55 o -12 4 3 419.39 356.66 61.69 o -10 4 3 17.99 0.00 63.76 o -8 4 3 1374.57 1344.14 52.13 o -6 4 3 5132.12 4956.79 80.79 o -4 4 3 3834.66 3953.66 83.50 o -2 4 3 821.52 803.76 33.13 o 0 4 3 6552.11 6449.87 99.07 o 2 4 3 2059.72 2051.99 77.48 o 4 4 3 1084.56 1106.99 42.55 o 6 4 3 8076.02 8004.28 132.11 o 8 4 3 150.74 165.37 23.03 o 10 4 3 9.55 17.19 20.87 o 12 4 3 4.77 27.44 24.52 o -26 0 4 499.97 560.44 109.02 o -24 0 4 8757.48 8572.54 306.59 o -22 0 4 15612.94 16183.86 359.86 o -20 0 4 5397.24 5190.49 136.05 o -18 0 4 3687.26 3567.05 122.00 o -16 0 4 362.50 462.79 24.96 o -14 0 4 51605.45 50144.62 836.39 o -12 0 4 4162.77 4208.13 128.30 o -10 0 4 83673.15 78625.75 1121.35 o -8 0 4 72450.54 68616.68 856.38 o -6 0 4 8234.67 8406.03 125.75 o -4 0 4 152221.84 120972.30 1511.93 o -2 0 4 6661.15 6913.68 92.24 o 0 0 4 198.95 294.58 10.62 o 2 0 4 80883.14 72165.92 860.24 o 4 0 4 13750.59 13946.29 170.94 o 6 0 4 24854.52 25604.55 331.84 o 8 0 4 2819.17 2832.96 48.45 o 10 0 4 130262.68 125174.66 1602.49 o 12 0 4 6919.31 6924.02 97.65 o 14 0 4 9363.64 10033.34 138.59 o 16 0 4 49068.68 51735.88 1138.99 o 18 0 4 647.25 653.44 44.01 o 20 0 4 9936.93 9823.02 237.17 o 22 0 4 6594.63 6490.19 174.62 o 24 0 4 3210.88 3183.30 126.65 o -25 1 4 398.59 466.45 55.34 o -23 1 4 39.41 55.83 46.41 o -21 1 4 18525.52 18376.58 340.24 o -19 1 4 1626.53 1598.85 44.77 o -17 1 4 6522.77 6461.08 91.01 o -15 1 4 39782.61 40005.39 371.11 o -13 1 4 10967.96 11134.76 106.41 o -11 1 4 39686.18 39123.60 350.07 o -9 1 4 1288.82 1353.14 16.90 o -7 1 4 21115.75 21454.31 183.93 o -5 1 4 10839.43 10583.38 89.25 o -3 1 4 27343.12 27439.28 203.90 o -1 1 4 24439.19 24264.87 172.13 o 1 1 4 3908.76 3882.59 31.62 o 3 1 4 68545.36 64667.55 593.65 o 5 1 4 4450.97 4572.31 48.38 o 7 1 4 2584.70 2829.55 43.04 o 9 1 4 72803.07 71961.95 691.11 o 11 1 4 10698.46 11135.57 106.65 o 13 1 4 773.88 764.36 17.35 o 15 1 4 6009.26 6129.13 82.50 o 17 1 4 17580.68 18225.06 235.24 o 19 1 4 39.94 32.20 29.77 o 21 1 4 821.64 767.89 40.55 o 23 1 4 13579.35 13580.68 290.44 o -24 2 4 141.97 95.93 51.25 o -22 2 4 2148.24 1963.06 63.56 o -20 2 4 5235.72 5147.50 100.06 o -18 2 4 2225.95 2114.44 47.45 o -16 2 4 84.58 48.45 20.11 o -14 2 4 11115.15 10966.47 121.98 o -12 2 4 30588.45 30594.80 322.64 o -10 2 4 13.10 18.20 10.04 o -8 2 4 11191.75 12305.00 116.05 o -6 2 4 59576.42 59390.85 517.81 o -4 2 4 14114.94 15073.82 129.59 o -2 2 4 1858.64 1807.62 18.63 o 0 2 4 11977.62 11753.01 100.97 o 2 2 4 22577.98 22603.78 190.04 o 4 2 4 11986.86 12552.64 107.54 o 6 2 4 1826.08 2145.01 25.99 o 8 2 4 35714.68 35976.89 330.80 o 10 2 4 8483.55 8429.04 92.73 o 12 2 4 10774.25 11009.89 121.10 o 14 2 4 3891.88 4193.51 52.70 o 16 2 4 2347.15 2387.52 55.09 o 18 2 4 16999.72 16469.50 230.75 o 20 2 4 1643.74 1673.33 61.95 o 22 2 4 35.02 64.61 44.94 o -19 3 4 30723.15 30451.16 407.26 o -17 3 4 5095.63 4884.43 89.74 o -15 3 4 1514.97 1543.43 40.11 o -13 3 4 34084.41 33868.46 403.95 o -11 3 4 14809.26 14992.91 164.30 o -9 3 4 92.34 106.90 20.71 o -7 3 4 25283.90 25958.97 250.89 o -5 3 4 18416.58 18229.52 178.72 o -3 3 4 46.52 76.79 11.32 o -1 3 4 468.86 438.37 15.72 o 1 3 4 72372.60 71741.38 705.11 o 3 3 4 4156.50 4329.51 51.75 o 5 3 4 13081.29 12628.18 132.93 o 7 3 4 26519.39 25532.08 233.42 o 9 3 4 1296.26 1252.20 26.04 o 11 3 4 24551.06 24444.11 280.21 o 13 3 4 277.54 314.51 22.71 o 15 3 4 12455.14 11975.45 156.56 o 17 3 4 903.06 909.71 40.72 o 19 3 4 8054.71 8388.14 133.86 o -14 4 4 1947.68 1820.60 50.79 o -12 4 4 4170.40 4348.57 139.99 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