#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013441.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_2013441_Fobs loop_ _publ_author_name 'Rodr\'iguez de Barbar\'in, Cecilia' 'Bern\`es, Sylvain' 'S\'anchez-Viesca, Francisco' 'Berros, Martha' _publ_section_title ; 4-(4-Bromophenyl)-2-methyl-1,3-thiazole ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o360 _journal_page_last o362 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.7339 _cell_length_b 14.8229 _cell_length_c 23.4688 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ga1014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in P2(1)2(1)2(1) ABS CORR L 001, 3G, FINAL JOB, dic 6-2002 calcH3y13' _shelx_refln_list_code 4 _shelx_f_calc_maximum 508.30 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 12587.50 12689.77 180.36 o 4 0 0 65.85 66.94 61.17 o 6 0 0 27.33 213.52 150.04 o 1 1 0 710.09 782.37 28.49 o 2 1 0 3936.51 3890.50 75.13 o 3 1 0 4317.10 4739.73 104.78 o 4 1 0 1170.09 1417.32 54.65 o 5 1 0 169.33 255.07 90.02 o 6 1 0 22.48 -98.10 118.88 o 0 2 0 31.78 23.08 15.00 o 1 2 0 354.56 409.34 40.97 o 2 2 0 264.84 287.59 24.12 o 3 2 0 243.50 289.00 28.42 o 4 2 0 71.02 70.40 54.25 o 5 2 0 108.60 71.56 99.26 o 6 2 0 25.55 33.47 153.50 o 1 3 0 4925.27 5165.76 109.65 o 2 3 0 4900.97 4777.00 275.27 o 3 3 0 2711.26 2926.69 58.61 o 4 3 0 1585.25 1578.90 72.71 o 5 3 0 542.31 622.09 100.41 o 6 3 0 41.93 106.18 122.34 o 0 4 0 258369.63 235243.95 782.52 o 1 4 0 61707.24 61327.03 316.23 o 2 4 0 2876.21 2777.73 137.35 o 3 4 0 242.76 220.72 29.38 o 4 4 0 23.26 -12.70 48.47 o 5 4 0 70.27 138.50 90.02 o 6 4 0 4.79 -12.70 109.65 o 1 5 0 415.31 370.63 27.60 o 2 5 0 569.84 584.15 32.68 o 3 5 0 1501.78 1628.79 100.99 o 4 5 0 295.49 303.55 53.09 o 5 5 0 5.69 63.48 88.87 o 6 5 0 26.79 -63.48 113.11 o 0 6 0 229.94 198.52 38.09 o 1 6 0 813.25 863.25 97.53 o 2 6 0 49.35 74.42 28.55 o 3 6 0 362.79 292.17 60.59 o 4 6 0 400.94 378.57 56.55 o 5 6 0 83.50 -31.16 90.02 o 6 6 0 177.60 356.64 116.57 o 1 7 0 1296.12 1488.61 65.79 o 2 7 0 1487.76 1627.25 47.32 o 3 7 0 434.78 446.78 37.42 o 4 7 0 600.28 536.69 84.25 o 5 7 0 280.97 108.49 98.10 o 6 7 0 237.69 69.25 125.80 o 0 8 0 7885.25 8427.70 196.21 o 1 8 0 18682.82 21052.73 519.37 o 2 8 0 93.27 41.22 38.66 o 3 8 0 76.54 49.03 36.29 o 4 8 0 62.70 97.20 54.16 o 5 8 0 78.67 -33.47 100.41 o 6 8 0 21.01 -94.64 124.65 o 1 9 0 230.31 237.69 38.12 o 2 9 0 47.48 37.96 35.78 o 3 9 0 149.73 169.00 36.88 o 4 9 0 55.83 114.35 56.68 o 5 9 0 0.11 -9.23 101.57 o 0 10 0 268.05 350.87 60.02 o 1 10 0 601.92 474.65 46.18 o 2 10 0 2.47 39.27 38.12 o 3 10 0 0.69 -1.63 54.35 o 4 10 0 442.04 432.90 68.14 o 5 10 0 69.83 409.73 115.42 o 1 11 0 16.60 -40.59 40.59 o 2 11 0 238.81 251.36 46.74 o 3 11 0 54.28 113.30 66.36 o 4 11 0 99.01 162.77 167.93 o 0 12 0 14.72 -62.32 62.32 o 1 12 0 1224.14 1228.19 144.27 o 2 12 0 127.06 60.94 66.42 o 3 12 0 9.19 -60.54 64.34 o 4 12 0 39.47 -19.82 69.24 o 1 13 0 43.79 154.84 75.02 o 2 13 0 13.51 -54.21 109.65 o 3 13 0 5.33 39.62 69.05 o 4 13 0 12.77 10.22 76.73 o 0 14 0 311.61 263.15 115.42 o 1 14 0 298.52 304.64 79.18 o 2 14 0 0.68 13.48 79.64 o 3 14 0 64.61 58.48 78.48 o 4 14 0 14.24 -23.84 90.60 o 1 15 0 10.52 40.73 83.30 o 2 15 0 50.31 146.53 84.23 o 3 15 0 20.84 145.24 82.59 o 0 16 0 1.74 -131.57 131.57 o 1 16 0 27.16 178.47 161.01 o 2 16 0 0.23 -56.70 89.23 o 1 17 0 16.40 118.40 99.53 o 1 0 1 29.68 17.20 10.11 o 2 0 1 49127.42 47418.81 394.82 o 3 0 1 208.63 250.98 25.94 o 4 0 1 924.57 1072.01 45.21 o 5 0 1 1.94 -73.76 73.76 o 6 0 1 545.73 944.99 119.14 o -6 1 1 257.13 178.90 126.96 o -5 1 1 76.45 107.34 93.49 o -4 1 1 1084.85 1180.46 57.61 o -3 1 1 1935.14 2090.49 63.80 o -2 1 1 601.00 636.11 21.82 o -1 1 1 16892.54 15286.39 347.34 o 1 1 1 19587.00 18641.78 225.15 o 2 1 1 397.41 436.00 17.42 o 3 1 1 2436.29 2591.77 40.79 o 4 1 1 1174.89 1381.31 93.91 o 5 1 1 88.62 165.05 87.72 o 6 1 1 307.75 469.74 120.03 o -6 2 1 82.63 -71.56 144.27 o -5 2 1 1033.93 1163.40 113.11 o -4 2 1 686.55 643.71 40.10 o -3 2 1 3569.42 3514.62 90.02 o -2 2 1 2.76 -13.96 37.51 o -1 2 1 6011.26 5996.52 99.75 o 0 2 1 59.40 11.54 17.31 o 1 2 1 5990.50 6241.82 360.10 o 2 2 1 1.15 -21.03 21.03 o 3 2 1 3736.75 3776.35 122.92 o 4 2 1 816.13 798.68 61.17 o 5 2 1 1020.23 1342.29 125.80 o 6 2 1 103.04 155.81 159.27 o -6 3 1 130.59 30.01 118.88 o -5 3 1 53.35 -88.87 88.87 o -4 3 1 1339.50 1359.82 103.30 o -3 3 1 1170.98 1244.63 39.89 o -2 3 1 3551.27 3866.60 271.23 o -1 3 1 25073.44 23160.88 219.87 o 0 3 1 10380.27 11062.82 275.85 o 1 3 1 23054.22 21537.82 890.44 o 2 3 1 3235.37 3510.79 99.32 o 3 3 1 870.92 920.79 72.71 o 4 3 1 1115.82 1084.91 63.48 o 5 3 1 84.81 53.09 91.18 o 6 3 1 103.94 279.31 128.11 o -6 4 1 255.68 205.44 118.88 o -5 4 1 68.90 143.12 86.56 o -4 4 1 584.38 512.67 37.44 o -3 4 1 1007.10 965.79 72.14 o -2 4 1 19696.20 20365.28 1083.18 o -1 4 1 12512.00 12481.95 157.88 o 0 4 1 6416.42 6940.67 165.62 o 1 4 1 12713.02 12653.10 501.48 o 2 4 1 19587.06 20183.26 846.58 o 3 4 1 1134.32 1192.09 105.03 o 4 4 1 684.94 680.96 58.86 o 5 4 1 61.18 -90.02 90.02 o 6 4 1 238.75 390.11 124.65 o -6 5 1 76.95 -20.77 110.80 o -5 5 1 227.31 184.67 101.57 o -4 5 1 131.88 98.43 34.16 o -3 5 1 1607.97 1553.46 118.88 o -2 5 1 81.14 49.43 27.60 o -1 5 1 2502.62 2412.64 58.86 o 0 5 1 488.41 429.69 118.30 o 1 5 1 3272.05 3086.73 219.29 o 2 5 1 33.09 34.99 42.70 o 3 5 1 1782.74 1837.56 173.70 o 4 5 1 125.57 141.96 49.63 o 5 5 1 271.05 443.20 98.10 o 6 5 1 93.30 95.80 122.34 o -6 6 1 113.29 66.94 114.26 o -5 6 1 42.28 151.20 90.02 o -4 6 1 1635.80 1520.25 68.67 o -3 6 1 620.71 563.25 38.45 o -2 6 1 739.77 825.36 42.70 o -1 6 1 2112.71 2153.75 74.44 o 0 6 1 2.75 -2.31 27.70 o 1 6 1 2098.98 2162.11 227.37 o 2 6 1 745.03 830.23 103.87 o 3 6 1 743.66 658.00 73.87 o 4 6 1 1837.88 1618.14 72.71 o 5 6 1 50.56 -30.01 93.49 o 6 6 1 128.90 118.88 120.03 o -6 7 1 0.01 -115.42 115.42 o -5 7 1 137.69 156.97 96.95 o -4 7 1 293.38 452.27 58.29 o -3 7 1 168.69 117.49 35.16 o -2 7 1 7066.05 7421.28 493.40 o -1 7 1 3811.74 3931.20 87.95 o 0 7 1 13716.76 13980.98 167.71 o 1 7 1 3627.44 3521.79 395.30 o 2 7 1 6685.44 6982.85 354.33 o 3 7 1 121.24 114.23 32.32 o 4 7 1 201.20 94.64 76.17 o 5 7 1 137.95 131.57 96.95 o 6 7 1 5.51 -117.72 117.72 o -6 8 1 10.69 92.33 124.65 o -5 8 1 121.81 130.42 96.95 o -4 8 1 174.04 160.86 55.05 o -3 8 1 635.19 667.85 43.52 o -2 8 1 2752.09 3065.20 103.87 o -1 8 1 6408.25 6955.72 173.70 o 0 8 1 104.05 139.42 40.97 o 1 8 1 6845.83 7607.39 488.21 o 2 8 1 2263.07 2418.48 236.60 o 3 8 1 772.60 800.55 41.98 o 4 8 1 198.18 192.36 56.24 o 5 8 1 109.23 175.43 102.72 o 6 8 1 11.07 147.73 124.65 o -5 9 1 49.63 244.68 103.87 o -4 9 1 41.45 -39.52 56.03 o -3 9 1 272.00 282.78 64.06 o -2 9 1 60.57 55.09 36.48 o -1 9 1 253.64 246.99 57.71 o 0 9 1 97.18 37.51 38.36 o 1 9 1 372.32 319.87 52.51 o 2 9 1 64.95 61.35 36.15 o 3 9 1 281.49 238.32 63.48 o 4 9 1 48.89 66.17 108.49 o 5 9 1 57.62 113.11 107.34 o -5 10 1 67.96 75.02 108.49 o -4 10 1 337.26 299.29 63.87 o -3 10 1 15.61 75.08 57.33 o -2 10 1 631.74 679.80 63.48 o -1 10 1 539.47 450.03 45.16 o 0 10 1 1.70 -39.17 39.17 o 1 10 1 515.95 571.49 54.82 o 2 10 1 671.57 732.41 53.67 o 3 10 1 16.32 -14.68 51.36 o 4 10 1 410.73 337.80 67.33 o 5 10 1 86.27 180.05 115.42 o -5 11 1 30.30 109.65 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133.65 143.12 47.32 o 4 8 2 424.20 466.28 83.10 o -5 9 2 294.98 317.40 106.18 o -4 9 2 300.96 315.09 93.49 o -3 9 2 772.91 789.45 70.40 o -2 9 2 688.36 879.47 66.94 o -1 9 2 295.27 282.77 60.02 o 0 9 2 127.87 118.88 53.09 o 1 9 2 96.68 12.70 47.32 o 2 9 2 683.91 734.05 60.02 o 3 9 2 699.24 864.47 58.86 o 4 9 2 265.11 286.23 84.25 o -5 10 2 44.12 143.12 107.34 o -4 10 2 18.18 94.64 88.87 o -3 10 2 45.50 15.00 96.95 o -2 10 2 756.58 817.15 71.56 o -1 10 2 496.35 354.33 66.94 o 0 10 2 585.24 432.81 65.79 o 1 10 2 526.27 499.75 57.71 o 2 10 2 859.50 968.34 64.63 o 3 10 2 79.65 75.02 70.40 o 4 10 2 19.89 -36.93 83.10 o -5 11 2 4.53 -109.65 109.65 o -4 11 2 76.22 -60.02 98.10 o -3 11 2 110.92 108.49 98.10 o -2 11 2 2614.91 2593.41 92.33 o -1 11 2 155.63 73.87 64.63 o 0 11 2 54.82 30.01 62.32 o 1 11 2 194.87 173.12 57.71 o 2 11 2 2625.99 2753.83 87.72 o 3 11 2 101.13 8.08 75.02 o 4 11 2 90.52 -39.24 91.18 o -4 12 2 59.87 -23.08 102.72 o -3 12 2 17.07 -9.23 103.87 o -2 12 2 216.71 252.76 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