#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205382.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_2205382_Fobs loop_ _publ_author_name 'Arun Prasad, M.' 'Varghese, Babu' 'Sangaranarayanan, M. V.' _publ_section_title ; 4-Bromo-2,6-dichloroaniline ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o758 _journal_page_last o759 _journal_volume 61 _journal_year 2005 _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 91.224 _cell_angle_gamma 90.000 _cell_length_a 4.0151 _cell_length_b 15.4102 _cell_length_c 25.7297 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn6327Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ARUNPRASAD DECEMBER 2004' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.16 _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 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0 46.81 72.45 123.39 o 3 7 0 3.73 -6.62 132.17 o 4 7 0 8.62 41.53 154.74 o 0 8 0 108.17 163.91 19.13 o 1 8 0 2610.43 2297.45 63.64 o 2 8 0 671.31 629.27 61.75 o 3 8 0 507.10 675.57 68.51 o 4 8 0 1.96 -61.67 177.74 o 1 9 0 606.18 695.32 48.49 o 2 9 0 143.74 20.40 146.99 o 3 9 0 51.44 -35.61 148.27 o 4 9 0 0.43 -194.61 194.61 o 0 10 0 4610.00 5066.43 141.85 o 1 10 0 1221.07 1207.21 55.20 o 2 10 0 36.73 -161.58 161.58 o 3 10 0 311.21 349.71 67.74 o 1 11 0 130.99 47.54 114.89 o 2 11 0 55.72 -109.63 165.63 o 3 11 0 1.43 78.18 146.59 o 0 12 0 2938.11 3140.73 94.78 o 1 12 0 1725.71 1854.49 76.44 o 2 12 0 193.19 203.61 76.35 o 3 12 0 2.20 148.11 170.87 o 1 13 0 337.03 392.35 67.07 o 2 13 0 1981.65 1683.16 104.69 o 3 13 0 6.11 -176.09 176.09 o 0 14 0 17.72 18.85 105.37 o 1 14 0 137.84 174.81 151.50 o 2 14 0 598.91 549.79 107.20 o 3 14 0 173.60 54.14 183.91 o 1 15 0 2215.43 2354.22 101.36 o 2 15 0 63.99 459.53 239.89 o 0 16 0 160.51 152.28 143.68 o 1 16 0 5.01 -198.72 198.72 o 2 16 0 17.48 294.84 254.79 o 1 17 0 20.20 -226.62 226.62 o 0 18 0 2566.18 2493.31 105.03 o -4 1 1 2.01 -57.08 130.32 o -3 1 1 698.19 722.12 73.62 o -2 1 1 2139.57 1889.95 62.13 o -1 1 1 2128.95 1865.27 56.06 o 1 1 1 95.55 75.35 43.39 o 2 1 1 1278.85 1130.10 64.31 o 3 1 1 251.88 215.42 165.23 o 4 1 1 196.54 152.59 136.68 o -4 2 1 73.46 214.88 139.42 o -3 2 1 5.44 192.02 123.48 o -2 2 1 494.64 428.18 32.61 o -1 2 1 1006.55 1058.50 33.61 o 0 2 1 50.89 50.61 2.30 o 1 2 1 245.61 344.17 26.10 o 2 2 1 4883.85 3968.93 114.55 o 3 2 1 134.31 202.84 63.88 o 4 2 1 119.46 146.07 126.85 o -4 3 1 4.49 170.24 129.00 o -3 3 1 581.31 396.25 49.41 o -2 3 1 497.57 522.41 29.43 o -1 3 1 854.41 783.24 29.45 o 0 3 1 1466.13 1455.19 78.36 o 1 3 1 12966.41 11234.88 188.78 o 2 3 1 818.92 690.30 51.92 o 3 3 1 481.71 459.49 64.95 o 4 3 1 1.45 -143.01 143.01 o -4 4 1 11.52 85.87 116.68 o -3 4 1 1732.25 1802.96 56.26 o -2 4 1 431.51 433.61 44.54 o -1 4 1 18654.72 15428.36 233.48 o 0 4 1 3069.78 3137.90 117.41 o 1 4 1 115.02 117.60 26.27 o 2 4 1 1909.66 2102.46 73.28 o 3 4 1 261.97 163.31 118.51 o 4 4 1 167.27 -127.18 162.98 o -4 5 1 0.03 -91.35 91.35 o -3 5 1 66.75 57.79 96.88 o -2 5 1 405.09 383.60 52.61 o -1 5 1 5731.50 4890.35 145.99 o 0 5 1 14.91 10.28 13.93 o 1 5 1 10741.52 9837.65 201.64 o 2 5 1 1982.87 1987.35 73.73 o 3 5 1 20.83 -131.71 131.71 o 4 5 1 41.74 -46.07 154.07 o -4 6 1 362.41 414.40 53.96 o -3 6 1 16.81 -6.53 123.98 o -2 6 1 1598.29 1496.31 65.27 o -1 6 1 1270.10 1198.38 41.63 o 0 6 1 13746.86 14958.51 351.30 o 1 6 1 42.50 78.32 71.02 o 2 6 1 2481.27 2254.18 74.83 o 3 6 1 115.50 192.82 127.89 o 4 6 1 59.90 -63.30 149.90 o -4 7 1 10.02 61.23 135.53 o -3 7 1 0.23 68.65 130.01 o -2 7 1 6211.10 5420.22 165.50 o -1 7 1 1802.09 1809.50 55.66 o 0 7 1 23729.48 27352.93 209.64 o 1 7 1 3803.23 3928.91 119.32 o 2 7 1 23.57 -66.35 126.39 o 3 7 1 7.48 182.89 133.53 o 4 7 1 92.22 296.46 161.43 o -4 8 1 33.10 129.88 76.13 o -3 8 1 367.75 466.98 64.34 o -2 8 1 144.90 220.09 117.07 o -1 8 1 6590.68 6144.12 167.31 o 0 8 1 168.38 177.90 13.84 o 1 8 1 400.35 382.76 40.60 o 2 8 1 98.95 132.62 122.21 o 3 8 1 1331.58 984.77 76.34 o 4 8 1 70.20 112.82 180.60 o -4 9 1 4.99 245.24 174.88 o -3 9 1 432.57 445.86 67.07 o -2 9 1 25.54 102.08 133.82 o -1 9 1 6280.50 5877.21 173.84 o 0 9 1 433.66 439.28 18.35 o 1 9 1 23003.86 22002.68 367.87 o 2 9 1 643.83 487.24 70.42 o 3 9 1 809.55 856.54 73.01 o 4 9 1 8.28 -63.93 175.80 o -3 10 1 490.69 380.36 72.97 o -2 10 1 1095.01 980.76 79.31 o -1 10 1 3023.79 3159.83 93.56 o 0 10 1 1275.43 1413.54 30.31 o 1 10 1 0.03 -38.58 102.12 o 2 10 1 62.13 -157.41 157.41 o 3 10 1 247.60 213.62 152.84 o -3 11 1 37.99 119.58 157.82 o -2 11 1 8364.47 7331.36 228.49 o -1 11 1 812.17 872.57 60.61 o 0 11 1 8803.67 10431.47 148.99 o 1 11 1 169.19 -58.18 127.80 o 2 11 1 12.44 86.11 159.00 o 3 11 1 3.13 216.62 150.10 o -3 12 1 36.48 -41.73 166.73 o -2 12 1 179.01 -42.90 173.05 o -1 12 1 5.72 115.49 116.74 o 0 12 1 2243.09 2556.21 54.34 o 1 12 1 2916.54 3081.52 89.10 o 2 12 1 1047.96 917.09 87.60 o 3 12 1 355.88 268.86 172.34 o -3 13 1 279.22 -8.85 182.73 o -2 13 1 130.03 215.49 193.28 o -1 13 1 2078.42 1940.82 86.43 o 0 13 1 27.78 82.49 70.51 o 1 13 1 5578.57 6446.53 205.55 o 2 13 1 20.49 262.54 188.81 o 3 13 1 236.19 59.88 187.54 o -3 14 1 459.38 377.38 193.71 o -2 14 1 16.81 -82.85 206.84 o -1 14 1 3132.06 3369.53 102.44 o 0 14 1 2.41 113.62 71.41 o 1 14 1 119.16 42.03 168.90 o 2 14 1 266.91 362.14 208.82 o 3 14 1 182.50 214.04 173.44 o -2 15 1 582.30 413.61 246.83 o -1 15 1 308.04 146.32 175.23 o 0 15 1 336.80 432.64 75.14 o 1 15 1 631.72 645.61 83.98 o 2 15 1 442.53 103.32 254.03 o -2 16 1 197.55 449.02 260.80 o -1 16 1 426.39 346.75 93.10 o 0 16 1 520.97 417.81 67.30 o 1 16 1 458.05 330.44 205.94 o 2 16 1 304.59 448.69 260.57 o -1 17 1 14.65 38.41 215.49 o 0 17 1 756.36 708.47 53.60 o 1 17 1 13.74 220.68 203.28 o 0 18 1 50.94 -96.31 117.88 o -4 0 2 223.45 282.00 141.22 o -3 0 2 539.88 571.74 80.32 o -2 0 2 7783.71 7545.18 217.96 o -1 0 2 13648.54 9218.27 144.71 o 1 0 2 11586.03 8235.18 157.74 o 2 0 2 6944.94 7270.66 209.31 o 3 0 2 1655.75 1809.71 96.65 o 4 0 2 68.06 70.55 137.98 o -4 1 2 47.85 184.71 137.39 o -3 1 2 241.44 387.13 67.81 o -2 1 2 226.59 226.29 36.46 o -1 1 2 5477.27 5314.58 109.01 o 0 1 2 2787.18 1260.96 347.58 o 1 1 2 662.23 522.53 20.59 o 2 1 2 301.88 222.19 49.56 o 3 1 2 91.80 99.74 67.26 o 4 1 2 153.22 -6.87 146.27 o -4 2 2 37.02 41.63 127.32 o -3 2 2 157.69 168.99 110.39 o -2 2 2 9045.20 6729.48 167.68 o -1 2 2 84399.57 100902.96 523.63 o 0 2 2 882.21 766.54 15.77 o 1 2 2 67543.34 80377.52 437.91 o 2 2 2 14987.71 11131.29 265.55 o 3 2 2 2.25 -36.90 148.87 o 4 2 2 79.61 -34.56 131.05 o -4 3 2 56.02 -133.43 133.43 o -3 3 2 3598.07 2806.65 87.12 o -2 3 2 850.35 1007.47 33.24 o -1 3 2 24405.72 21987.31 252.98 o 0 3 2 1584.70 1653.20 47.26 o 1 3 2 10496.69 9225.36 167.03 o 2 3 2 6730.18 6553.25 156.45 o 3 3 2 599.11 572.64 66.00 o 4 3 2 311.84 342.14 63.07 o -4 4 2 93.58 91.80 103.96 o -3 4 2 898.17 1084.22 45.87 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133.10 o -4 5 3 37.67 93.47 87.13 o -3 5 3 641.19 614.55 43.42 o -2 5 3 1128.05 974.69 48.53 o -1 5 3 2264.72 2107.47 64.38 o 0 5 3 18403.44 19146.48 108.60 o 1 5 3 223.15 203.21 30.02 o 2 5 3 6045.68 5885.57 182.14 o 3 5 3 1044.08 1249.96 52.44 o 4 5 3 2.87 -96.60 111.88 o -4 6 3 113.24 185.66 98.07 o -3 6 3 256.53 265.51 46.82 o -2 6 3 7005.56 6133.73 193.91 o -1 6 3 2967.15 2822.72 86.15 o 0 6 3 1435.93 1369.83 28.62 o 1 6 3 29.70 -30.00 68.23 o 2 6 3 7.40 -119.83 119.83 o 3 6 3 1961.29 1768.75 76.25 o 4 6 3 31.95 -80.87 110.82 o -4 7 3 218.24 130.01 121.46 o -3 7 3 31.12 -134.84 134.84 o -2 7 3 99.29 65.34 46.68 o -1 7 3 2909.66 2977.07 90.43 o 0 7 3 14544.92 15776.61 197.71 o 1 7 3 9152.66 8352.88 207.93 o 2 7 3 1185.07 1043.82 65.50 o 3 7 3 886.39 770.19 72.01 o 4 7 3 0.52 -9.03 180.69 o -4 8 3 139.04 239.19 67.67 o -3 8 3 780.81 700.29 70.39 o -2 8 3 850.31 698.09 65.47 o -1 8 3 3035.32 2977.93 90.67 o 0 8 3 23.98 25.70 37.13 o 1 8 3 429.25 308.85 41.46 o 2 8 3 2228.82 2024.50 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