#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236578.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_2236578_Fobs loop_ _publ_author_name 'Oh, Scott' 'Tanski, Joseph M.' _publ_section_title ; 5-Bromo-2-hydroxybenzonitrile ; _journal_coeditor_code RK2372 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2617 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.074 _cell_angle_beta 91.991 _cell_angle_gamma 97.068 _cell_length_a 3.8422 _cell_length_b 8.5166 _cell_length_c 21.6507 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7000 _[local]_cod_data_source_file rk2372Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SO1515C in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.55 _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' 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 19.32 28.06 3.09 o 2 0 0 3434.50 3320.33 41.08 o 3 0 0 11.44 9.25 6.56 o 4 0 0 130.23 140.31 18.08 o 5 0 0 0.46 8.00 19.66 o -5 1 0 146.87 153.92 23.16 o -4 1 0 841.98 826.39 40.10 o -3 1 0 543.97 507.52 20.47 o -2 1 0 2202.56 2093.69 32.69 o -1 1 0 578.15 559.80 10.15 o 0 1 0 1.66 -1.43 1.43 o 1 1 0 13135.07 13150.64 147.86 o 2 1 0 318.75 256.34 9.09 o 3 1 0 0.09 10.12 6.76 o 4 1 0 1159.64 1173.40 36.21 o 5 1 0 9.04 -0.85 20.03 o -5 2 0 13.02 -5.55 22.88 o -4 2 0 160.02 170.40 15.08 o -3 2 0 159.83 147.24 11.67 o -2 2 0 4408.26 4351.19 52.46 o -1 2 0 3597.05 3469.40 41.14 o 0 2 0 13274.96 15191.51 229.91 o 1 2 0 1343.07 1213.66 20.22 o 2 2 0 5850.06 5759.60 68.56 o 3 2 0 569.86 556.29 18.15 o 4 2 0 0.47 0.95 15.89 o 5 2 0 4.05 34.94 21.76 o -5 3 0 533.59 617.81 33.17 o -4 3 0 151.00 181.82 24.37 o -3 3 0 1253.84 1217.90 25.86 o -2 3 0 531.76 515.60 11.59 o -1 3 0 457.70 537.20 10.53 o 0 3 0 192.35 219.13 7.67 o 1 3 0 454.13 423.43 12.37 o 2 3 0 949.68 976.38 28.86 o 3 3 0 1136.42 1124.05 26.17 o 4 3 0 558.67 591.88 29.07 o 5 3 0 135.58 170.92 26.07 o -5 4 0 7.16 -2.91 28.11 o -4 4 0 10.08 18.24 12.61 o -3 4 0 924.87 889.65 22.38 o -2 4 0 908.87 892.73 19.06 o -1 4 0 7997.33 7991.99 92.88 o 0 4 0 6564.48 7761.24 90.28 o 1 4 0 3587.06 3447.76 68.32 o 2 4 0 424.56 454.24 41.05 o 3 4 0 341.24 313.70 17.83 o 4 4 0 27.89 28.24 30.72 o -5 5 0 677.20 650.28 62.62 o -4 5 0 380.29 367.72 26.38 o -3 5 0 2783.21 2734.77 46.00 o -2 5 0 13.86 7.35 6.37 o -1 5 0 105.75 111.10 7.46 o 0 5 0 34.71 45.28 6.51 o 1 5 0 1283.65 1240.60 25.75 o 2 5 0 133.45 161.19 19.20 o 3 5 0 1133.32 1113.70 28.63 o 4 5 0 170.32 205.91 19.62 o -5 6 0 34.01 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32.72 o -1 10 0 32.70 16.35 19.13 o 0 10 0 862.46 988.09 29.83 o 1 10 0 166.00 178.17 24.39 o 2 10 0 79.00 106.67 25.31 o -2 11 0 59.64 4.97 31.11 o -1 11 0 3.29 23.32 21.12 o 0 11 0 27.85 32.68 30.07 o 1 11 0 27.11 55.37 23.74 o -1 -11 1 169.54 188.37 26.25 o 0 -11 1 12.94 2.09 29.28 o 1 -11 1 641.25 651.48 33.09 o 2 -11 1 0.98 48.89 32.16 o -2 -10 1 141.24 214.04 57.26 o -1 -10 1 118.57 166.77 23.85 o 0 -10 1 254.17 313.34 24.01 o 1 -10 1 2.45 -17.65 17.65 o 2 -10 1 18.72 44.27 20.24 o 3 -10 1 141.38 128.29 25.09 o -3 -9 1 67.72 35.33 46.28 o -2 -9 1 187.93 297.91 29.40 o -1 -9 1 264.28 257.05 20.17 o 0 -9 1 716.72 818.92 26.11 o 1 -9 1 618.47 581.58 19.59 o 2 -9 1 187.54 228.85 45.49 o 3 -9 1 332.10 312.72 28.41 o 4 -9 1 60.81 24.48 55.17 o -3 -8 1 3.62 39.71 23.84 o -2 -8 1 634.96 590.79 33.81 o -1 -8 1 61.08 66.51 14.23 o 0 -8 1 571.57 618.32 21.84 o 1 -8 1 16.64 17.39 10.19 o 2 -8 1 70.82 92.39 20.52 o 3 -8 1 309.88 322.95 26.88 o 4 -8 1 400.41 429.70 31.83 o -4 -7 1 2.35 7.58 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1076.81 20.68 o 3 -1 1 670.67 661.02 18.76 o 4 -1 1 8.58 27.08 11.68 o 5 -1 1 19.73 12.98 19.21 o -5 0 1 404.17 502.30 61.44 o -4 0 1 142.77 116.82 14.14 o -3 0 1 1178.59 1144.47 20.46 o -2 0 1 489.01 513.99 25.65 o -1 0 1 1763.98 1850.85 23.03 o 1 0 1 427.04 417.74 7.84 o 2 0 1 1.11 -0.31 5.20 o 3 0 1 3169.94 3109.29 37.18 o 4 0 1 217.19 238.25 41.31 o 5 0 1 342.28 403.85 30.13 o -5 1 1 34.78 44.32 20.18 o -4 1 1 55.64 75.07 13.00 o -3 1 1 1488.87 1473.41 23.65 o -2 1 1 44.58 46.53 6.59 o -1 1 1 8385.14 8281.71 93.76 o 0 1 1 40.56 28.57 3.22 o 1 1 1 25455.06 25345.50 282.93 o 2 1 1 3.84 -10.31 10.94 o 3 1 1 928.35 884.33 17.88 o 4 1 1 3.57 7.92 15.16 o 5 1 1 35.51 56.13 39.74 o -5 2 1 118.23 118.18 29.28 o -4 2 1 1162.92 1146.43 28.41 o -3 2 1 1219.65 1227.99 25.91 o -2 2 1 313.48 289.59 10.52 o -1 2 1 506.42 505.34 9.02 o 0 2 1 255.31 283.72 7.47 o 1 2 1 2145.91 2117.38 31.70 o 2 2 1 1581.72 1590.75 22.90 o 3 2 1 1989.10 1937.46 34.81 o 4 2 1 247.21 235.24 22.82 o 5 2 1 343.35 433.92 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