#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235414.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_2235414_Fobs loop_ _publ_author_name 'Pawar, Sunayna' 'Shaikh, Mahidansha' 'Koorbanally, Neil' 'Omondi, Bernard' 'Ramjugernath, Deresh' _publ_section_title ; 2,4-Dibromo-1,3-dimethoxy-5-methylbenzene ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2062 _journal_volume 68 _journal_year 2012 _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 91.715 _cell_angle_gamma 90.000 _cell_length_a 8.7653 _cell_length_b 16.4434 _cell_length_c 13.8895 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7491 _[local]_cod_data_source_file fj2564Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12bo_nk_sp1_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 513.70 _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 1 0 0 15011.40 13875.04 1067.59 o 2 0 0 50271.18 47714.32 3322.52 o 3 0 0 30406.24 31722.05 1204.57 o 4 0 0 77157.77 79645.88 4270.37 o 5 0 0 48412.23 47897.81 2575.91 o 7 0 0 62.27 120.75 52.32 o 8 0 0 8.29 96.60 64.40 o 9 0 0 26673.77 27071.19 1461.02 o 10 0 0 2552.98 2753.00 205.27 o 11 0 0 11657.79 10842.96 623.85 o 1 1 0 19423.68 19409.34 228.33 o 2 1 0 889.93 891.02 13.20 o 3 1 0 3327.07 3429.76 58.97 o 4 1 0 2215.69 2241.62 68.41 o 5 1 0 8903.69 8573.58 238.08 o 6 1 0 2070.95 2313.06 79.01 o 7 1 0 5949.26 6062.22 182.10 o 8 1 0 1269.42 1516.15 89.62 o 9 1 0 138.51 192.40 56.09 o 10 1 0 4050.21 4223.61 193.51 o 11 1 0 608.01 636.43 56.58 o 0 2 0 15680.51 10154.36 167.71 o 1 2 0 17979.18 17978.64 229.56 o 2 2 0 4419.65 4325.68 50.75 o 3 2 0 280.31 313.55 12.18 o 4 2 0 16635.94 16933.63 269.35 o 5 2 0 4795.12 4745.17 91.43 o 6 2 0 3188.75 3302.41 74.27 o 7 2 0 237.25 452.60 39.42 o 8 2 0 6101.98 6389.83 162.19 o 9 2 0 48.02 41.35 16.53 o 10 2 0 8493.65 8661.76 286.98 o 11 2 0 107.24 117.56 47.44 o 1 3 0 11730.38 11679.13 207.33 o 2 3 0 7753.18 7767.43 91.07 o 3 3 0 31400.03 31338.45 389.71 o 4 3 0 2892.80 3240.36 47.39 o 5 3 0 2008.33 2231.12 35.84 o 6 3 0 31050.92 31705.52 495.50 o 7 3 0 2363.83 2584.98 51.60 o 8 3 0 4758.39 4828.19 129.74 o 9 3 0 1552.60 1572.46 56.25 o 10 3 0 1828.40 1871.38 58.35 o 11 3 0 2923.46 2959.40 152.63 o 0 4 0 43882.15 35119.45 532.80 o 1 4 0 14953.68 14113.93 258.02 o 2 4 0 6.96 16.98 3.87 o 3 4 0 903.89 955.95 15.63 o 4 4 0 22280.84 21929.12 380.06 o 5 4 0 5326.25 5291.73 73.95 o 6 4 0 18046.00 18267.39 253.94 o 7 4 0 2172.58 2228.79 43.45 o 8 4 0 250.80 300.58 28.55 o 9 4 0 44.63 70.96 14.17 o 10 4 0 9567.19 9690.85 292.91 o 11 4 0 1103.55 1021.47 97.54 o 1 5 0 11448.54 10806.57 205.66 o 2 5 0 39810.15 37939.07 585.27 o 3 5 0 24728.12 25061.52 285.47 o 4 5 0 16948.30 17716.07 208.39 o 5 5 0 2433.21 2476.94 41.24 o 6 5 0 7871.33 8024.14 118.67 o 7 5 0 14138.20 13901.85 186.81 o 8 5 0 6067.84 6160.63 106.26 o 9 5 0 1305.93 1335.88 52.16 o 10 5 0 85.24 100.41 17.37 o 11 5 0 1123.48 1147.24 57.23 o 0 6 0 72605.22 68755.60 1044.60 o 1 6 0 19553.31 18875.28 218.55 o 2 6 0 16651.94 17769.51 327.71 o 3 6 0 4155.46 3871.91 52.21 o 4 6 0 24443.72 25099.68 285.41 o 5 6 0 25604.46 25087.27 344.62 o 6 6 0 14719.93 14646.88 210.27 o 7 6 0 644.58 565.07 28.87 o 8 6 0 1163.24 1184.20 30.34 o 9 6 0 6885.50 6824.68 200.99 o 10 6 0 2881.56 2900.99 83.54 o 11 6 0 1193.19 1126.19 58.59 o 1 7 0 6226.59 7028.97 141.55 o 2 7 0 3930.64 4076.09 82.21 o 3 7 0 70.74 123.97 15.83 o 4 7 0 5016.30 4950.31 58.07 o 5 7 0 884.00 995.39 27.24 o 6 7 0 7629.95 7279.12 122.93 o 7 7 0 1343.75 1379.51 38.37 o 8 7 0 94.45 102.21 10.53 o 9 7 0 1244.66 1328.30 71.48 o 10 7 0 1640.09 1831.05 100.02 o 11 7 0 38.45 51.45 24.92 o 0 8 0 9112.25 10723.81 179.15 o 1 8 0 875.04 1160.57 25.07 o 2 8 0 1242.71 1565.02 34.98 o 3 8 0 4877.95 4534.61 112.96 o 4 8 0 1192.16 1267.78 23.49 o 5 8 0 3003.52 3127.39 49.02 o 6 8 0 169.36 145.70 13.23 o 7 8 0 516.42 530.67 22.90 o 8 8 0 4524.94 4665.18 112.35 o 9 8 0 4115.58 4237.49 118.20 o 10 8 0 70.86 125.41 39.38 o 1 9 0 14585.40 17096.65 224.10 o 2 9 0 47669.70 49089.33 801.10 o 3 9 0 9974.18 9860.03 172.15 o 4 9 0 23850.27 23724.28 405.44 o 5 9 0 783.64 872.09 36.58 o 6 9 0 341.77 325.74 18.85 o 7 9 0 18693.81 18835.88 346.04 o 8 9 0 4481.46 4592.97 120.82 o 9 9 0 5186.45 5113.47 140.10 o 10 9 0 11.48 41.19 41.47 o 0 10 0 20090.11 23783.19 456.60 o 1 10 0 2391.96 2785.72 48.88 o 2 10 0 7593.27 8719.94 140.46 o 3 10 0 2132.60 2384.41 47.34 o 4 10 0 115.92 83.94 13.42 o 5 10 0 989.96 1071.24 33.27 o 6 10 0 4118.58 4165.45 94.13 o 7 10 0 5.39 3.34 25.41 o 8 10 0 2548.13 2692.71 129.04 o 9 10 0 771.13 719.92 64.92 o 10 10 0 21.13 15.21 45.65 o 1 11 0 31080.30 35378.86 427.91 o 2 11 0 30014.06 34058.19 456.04 o 3 11 0 44405.49 48511.27 1127.34 o 4 11 0 733.48 798.61 32.96 o 5 11 0 105.65 104.64 16.45 o 6 11 0 22994.92 23514.04 694.01 o 7 11 0 7485.97 7721.93 259.23 o 8 11 0 17793.75 18395.82 620.70 o 9 11 0 39.90 -1.62 44.31 o 10 11 0 7.29 60.54 68.64 o 0 12 0 124.74 162.25 49.43 o 1 12 0 9139.77 10850.44 135.74 o 2 12 0 5238.10 6088.65 92.78 o 3 12 0 1.27 -18.54 18.54 o 4 12 0 3738.95 3768.37 139.26 o 5 12 0 1050.68 1120.53 52.65 o 6 12 0 59.45 44.41 26.64 o 7 12 0 1.60 -0.76 27.54 o 8 12 0 4783.62 5079.24 178.46 o 9 12 0 419.84 444.44 52.72 o 1 13 0 4511.84 5393.98 71.18 o 2 13 0 263.00 237.92 17.77 o 3 13 0 2564.92 2805.92 83.14 o 4 13 0 2124.42 2117.15 76.67 o 5 13 0 3984.74 4294.24 168.07 o 6 13 0 3408.24 3593.45 107.99 o 7 13 0 1190.67 1381.63 61.67 o 8 13 0 5932.81 6570.93 182.52 o 9 13 0 3.08 7.02 47.94 o 0 14 0 4180.48 5089.30 96.75 o 1 14 0 3222.50 3826.16 54.76 o 2 14 0 2977.75 3230.53 101.83 o 3 14 0 5587.66 6074.66 202.12 o 4 14 0 2205.12 2382.33 148.76 o 5 14 0 10238.50 11044.69 306.74 o 6 14 0 495.06 576.88 54.32 o 7 14 0 1721.53 1980.06 73.84 o 8 14 0 1583.42 1643.70 97.65 o 9 14 0 5213.06 5468.82 237.39 o 1 15 0 2388.80 2955.86 51.56 o 2 15 0 28929.24 31106.80 967.14 o 3 15 0 9034.16 10258.18 244.57 o 4 15 0 17021.01 17910.31 510.35 o 5 15 0 196.45 155.53 27.48 o 6 15 0 521.97 525.89 53.80 o 7 15 0 9791.55 10257.51 448.39 o 8 15 0 1823.17 1721.94 78.15 o 0 16 0 4067.19 4730.51 112.38 o 1 16 0 7214.85 8520.70 142.92 o 2 16 0 68.93 135.25 30.11 o 3 16 0 216.15 218.41 29.03 o 4 16 0 4075.02 4356.93 115.02 o 5 16 0 2962.35 2979.54 251.67 o 6 16 0 903.23 976.69 74.19 o 7 16 0 893.51 976.46 61.62 o 8 16 0 386.91 386.28 71.60 o 1 17 0 3287.43 3785.11 82.72 o 2 17 0 4195.08 4483.12 101.70 o 3 17 0 5420.51 5713.49 160.77 o 4 17 0 266.83 213.01 31.81 o 5 17 0 196.53 82.60 33.51 o 6 17 0 3955.84 4259.23 186.19 o 7 17 0 3763.37 3846.70 130.51 o 0 18 0 891.21 1206.06 86.99 o 1 18 0 1513.26 1627.80 87.97 o 2 18 0 99.45 84.93 27.47 o 3 18 0 272.91 277.18 34.06 o 4 18 0 784.78 749.45 54.30 o 5 18 0 3066.27 3379.24 119.26 o 6 18 0 534.88 449.89 40.78 o 1 19 0 80.76 130.78 43.93 o 2 19 0 135.91 78.61 36.31 o 3 19 0 327.21 344.36 46.11 o 4 19 0 1201.99 1144.43 65.02 o 5 19 0 662.10 605.31 62.16 o 0 20 0 7939.56 9271.26 539.33 o 1 20 0 11233.68 12545.61 435.00 o 2 20 0 144.17 247.82 50.83 o 3 20 0 314.94 255.78 52.28 o 4 20 0 5411.55 5308.67 135.41 o 1 21 0 2163.63 2565.75 142.21 o 2 21 0 142.73 148.27 59.61 o 3 21 0 1120.11 1263.12 124.11 o -11 1 1 1.26 -13.70 36.81 o -10 1 1 503.33 471.36 41.12 o -9 1 1 1623.27 1676.92 101.00 o -8 1 1 3188.72 3390.94 209.29 o -7 1 1 406.17 392.42 68.42 o -6 1 1 428.58 432.70 44.04 o -5 1 1 3047.33 3076.09 124.51 o -4 1 1 1159.70 1207.08 29.73 o -3 1 1 22358.47 22579.98 388.71 o -2 1 1 146.00 160.76 3.86 o -1 1 1 948.26 981.51 10.13 o 0 1 1 588.18 554.40 8.31 o 1 1 1 4423.88 4584.84 56.71 o 2 1 1 665.20 707.14 8.33 o 3 1 1 16092.68 16567.98 219.12 o 4 1 1 467.27 504.32 9.85 o 5 1 1 232.24 276.10 23.10 o 6 1 1 2075.37 2094.96 43.93 o 7 1 1 753.03 756.02 34.20 o 8 1 1 2362.85 2443.09 52.30 o 9 1 1 207.74 235.23 25.69 o 10 1 1 208.74 196.18 71.77 o 11 1 1 180.73 136.31 64.61 o -11 2 1 4351.10 4297.27 129.47 o -10 2 1 156.52 163.86 36.97 o -9 2 1 484.88 509.22 48.22 o -8 2 1 4233.91 4653.47 127.44 o -7 2 1 5691.88 5148.75 363.09 o -6 2 1 8704.88 8426.34 249.32 o -5 2 1 4868.14 4728.60 113.01 o -4 2 1 2034.83 2300.38 30.29 o -3 2 1 983.73 1040.00 17.08 o -2 2 1 9748.26 9914.39 111.57 o -1 2 1 3721.54 3916.66 41.13 o 0 2 1 10105.99 10220.34 101.09 o 1 2 1 780.82 817.99 11.25 o 2 2 1 4012.13 4123.12 44.72 o 3 2 1 5818.47 6092.71 71.23 o 4 2 1 25.93 32.83 4.22 o 5 2 1 13898.01 13794.01 206.47 o 6 2 1 6136.72 6160.80 118.38 o 7 2 1 3500.09 3525.79 89.76 o 8 2 1 325.88 347.66 22.99 o 9 2 1 4035.93 4180.79 111.36 o 10 2 1 507.75 486.74 55.69 o 11 2 1 5484.13 5430.63 239.68 o -11 3 1 139.86 127.99 60.28 o -10 3 1 528.40 522.82 46.91 o -9 3 1 307.01 407.40 42.96 o -8 3 1 1220.60 1351.94 44.84 o -7 3 1 1781.05 1750.25 57.38 o -6 3 1 3680.90 3385.45 118.68 o -5 3 1 8842.81 9041.62 136.50 o -4 3 1 999.56 1115.97 17.09 o -3 3 1 13907.65 14536.51 187.89 o -2 3 1 914.41 937.72 11.77 o -1 3 1 2053.10 2116.76 22.21 o 0 3 1 245.38 253.75 4.79 o 1 3 1 816.19 876.63 11.18 o 2 3 1 74.66 62.40 4.03 o 3 3 1 13069.50 13596.93 160.32 o 4 3 1 62.08 80.56 5.50 o 5 3 1 5784.31 6090.75 108.12 o 6 3 1 7458.31 7474.70 122.52 o 7 3 1 63.05 74.87 17.14 o 8 3 1 3767.75 3958.57 91.11 o 9 3 1 28.48 42.88 19.64 o 10 3 1 961.86 922.45 63.38 o 11 3 1 348.23 368.54 69.12 o -11 4 1 1909.99 1873.60 117.01 o -10 4 1 1287.52 1292.83 51.65 o -9 4 1 3768.98 3867.51 95.15 o -8 4 1 1034.85 1068.16 34.32 o -7 4 1 92.01 118.94 11.40 o -6 4 1 1058.28 1037.75 19.46 o -5 4 1 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4378.66 4502.07 60.70 o 6 5 1 3473.93 3572.53 58.84 o 7 5 1 13909.06 14385.95 200.26 o 8 5 1 56.53 76.65 17.89 o 9 5 1 6576.12 6510.61 146.80 o 10 5 1 408.70 383.90 37.77 o 11 5 1 209.60 190.52 29.17 o -11 6 1 0.04 13.43 31.53 o -10 6 1 7199.48 7632.47 193.49 o -9 6 1 1577.15 1622.48 45.49 o -8 6 1 865.47 789.49 38.11 o -7 6 1 10986.83 11173.54 151.18 o -6 6 1 3751.52 3870.49 54.74 o -5 6 1 8297.38 8639.32 113.81 o -4 6 1 2596.92 2635.23 35.85 o -3 6 1 11065.94 10962.45 129.88 o -2 6 1 703.47 738.19 15.86 o -1 6 1 51994.07 48167.23 693.65 o 0 6 1 17.62 -6.11 6.11 o 1 6 1 31137.74 29518.84 426.20 o 2 6 1 9978.87 9960.98 131.39 o 3 6 1 533.27 585.53 13.31 o 4 6 1 16573.94 16193.21 239.82 o 5 6 1 4577.54 4774.86 65.03 o 6 6 1 1808.53 1771.71 28.68 o 7 6 1 453.39 479.87 21.94 o 8 6 1 3893.84 3902.58 68.55 o 9 6 1 20.83 24.37 22.72 o 10 6 1 6019.02 5972.66 158.52 o 11 6 1 16.92 -11.83 25.49 o -11 7 1 291.35 325.83 30.13 o -10 7 1 199.89 295.34 38.49 o -9 7 1 2208.00 2167.83 70.11 o -8 7 1 234.02 211.72 14.22 o -7 7 1 4365.35 4547.09 64.15 o -6 7 1 2708.85 2793.40 50.82 o -5 7 1 2956.13 2958.71 61.74 o -4 7 1 12435.62 11962.10 180.21 o -3 7 1 300.89 294.89 20.54 o -2 7 1 9248.21 9679.44 159.31 o -1 7 1 56.36 -7.31 7.31 o 0 7 1 179.36 129.05 8.42 o 1 7 1 5552.20 5450.81 91.81 o 2 7 1 6272.77 6052.25 91.06 o 3 7 1 268.48 313.31 13.12 o 4 7 1 9073.84 9047.31 114.05 o 5 7 1 4706.61 4883.06 61.80 o 6 7 1 1170.97 1181.69 26.89 o 7 7 1 12920.38 12839.58 201.85 o 8 7 1 233.47 270.62 21.89 o 9 7 1 4239.14 4376.75 120.57 o 10 7 1 278.08 265.42 40.44 o 11 7 1 149.37 182.70 39.47 o -10 8 1 1722.50 1771.01 64.31 o -9 8 1 400.50 148.16 38.11 o -8 8 1 3529.56 3513.38 73.90 o -7 8 1 17.84 16.25 12.96 o -6 8 1 868.59 894.80 26.05 o -5 8 1 254.25 238.64 16.17 o -4 8 1 177.71 209.89 15.39 o -3 8 1 1.49 1.58 10.44 o -2 8 1 5028.01 4968.88 115.12 o -1 8 1 4699.79 4603.00 99.53 o 0 8 1 13200.39 12342.86 169.96 o 1 8 1 8500.22 8075.06 151.42 o 2 8 1 1740.60 1671.59 37.70 o 3 8 1 3348.93 3283.37 44.78 o 4 8 1 54.60 54.38 9.12 o 5 8 1 2956.27 3132.46 50.67 o 6 8 1 309.96 307.09 21.03 o 7 8 1 55.58 40.38 15.97 o 8 8 1 309.66 304.40 23.49 o 9 8 1 1020.81 1075.58 38.55 o 10 8 1 785.08 853.62 77.37 o -10 9 1 236.94 97.08 42.33 o -9 9 1 366.55 352.17 94.58 o -8 9 1 2589.37 2550.53 66.69 o -7 9 1 276.43 287.92 19.20 o -6 9 1 677.06 658.81 30.17 o -5 9 1 11445.73 11398.23 232.58 o -4 9 1 327.17 301.19 27.53 o -3 9 1 8370.66 8520.18 204.42 o -2 9 1 12.29 10.51 10.50 o -1 9 1 1645.08 1471.08 36.56 o 0 9 1 0.69 -3.53 10.85 o 1 9 1 140.91 99.18 15.02 o 2 9 1 863.14 871.55 27.65 o 3 9 1 10567.19 10360.21 194.47 o 4 9 1 40.14 17.47 10.84 o 5 9 1 8705.66 8546.48 136.15 o 6 9 1 1186.14 1262.34 34.42 o 7 9 1 0.23 -8.61 19.20 o 8 9 1 7607.81 7184.22 162.07 o 9 9 1 696.13 749.30 49.97 o 10 9 1 1055.52 1098.66 81.04 o -10 10 1 153.09 174.51 67.62 o -9 10 1 1408.04 872.28 72.41 o -8 10 1 1838.62 1814.40 68.73 o -7 10 1 1021.93 1070.14 38.50 o -6 10 1 3498.36 3772.16 118.00 o -5 10 1 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