#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227400.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227400_Fobs loop_ _publ_author_name 'Gupta, Parna' 'Mandal, Soumik' _publ_section_title ; Methyl 4-(1H-benzimidazol-2-yl)benzoate trihydrate ; _journal_coeditor_code DS2060 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2754 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.718 _cell_angle_beta 101.718 _cell_angle_gamma 97.621 _cell_length_a 6.8308 _cell_length_b 10.8165 _cell_length_c 11.5254 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file ds2060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PG in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.04 _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 4 0 0 1507.83 1488.48 94.19 o 5 0 0 36.56 35.96 1.43 o 6 0 0 81.44 83.55 3.10 o 7 0 0 44.38 43.79 3.18 o 8 0 0 17.80 17.81 1.86 o -8 1 0 1.31 1.51 1.60 o -7 1 0 0.12 0.62 0.98 o -6 1 0 0.02 0.28 0.63 o -5 1 0 1.26 0.95 0.27 o -4 1 0 594.36 551.78 36.93 o -3 1 0 214.06 205.34 10.28 o -2 1 0 1299.88 1243.07 62.20 o -1 1 0 78.59 72.31 3.67 o 0 1 0 919.43 843.55 42.32 o 1 1 0 307.21 284.00 37.41 o 2 1 0 861.83 904.01 47.47 o 3 1 0 366.18 438.75 22.02 o 4 1 0 0.52 3.14 0.98 o 5 1 0 48.72 44.05 1.84 o 6 1 0 20.82 18.53 0.99 o 7 1 0 72.93 73.24 3.29 o 8 1 0 86.33 76.66 5.05 o -8 2 0 0.79 -0.03 0.96 o -7 2 0 7.64 9.38 1.33 o -6 2 0 1.53 1.39 0.47 o -5 2 0 384.20 387.80 12.57 o -4 2 0 164.53 171.01 9.59 o -3 2 0 2198.27 2261.33 112.93 o -2 2 0 219.84 243.39 12.20 o -1 2 0 104.46 99.24 14.93 o 0 2 0 453.83 373.05 23.20 o 1 2 0 0.01 -0.29 0.19 o 2 2 0 398.89 376.50 46.72 o 3 2 0 12.64 10.58 0.50 o 4 2 0 281.59 292.20 8.23 o 5 2 0 92.57 101.93 3.88 o 6 2 0 0.98 1.71 0.57 o 7 2 0 33.66 30.30 1.74 o -8 3 0 2.05 2.33 1.01 o -7 3 0 14.59 14.54 1.30 o -6 3 0 5.46 4.76 0.70 o -5 3 0 272.97 265.03 9.75 o -4 3 0 6.28 7.63 0.37 o -3 3 0 180.78 180.77 24.72 o -2 3 0 416.94 408.15 22.56 o -1 3 0 88.69 77.52 4.27 o 0 3 0 1223.97 1065.17 110.76 o 1 3 0 41.42 31.19 1.69 o 2 3 0 247.92 251.70 10.60 o 3 3 0 0.30 0.74 0.21 o 4 3 0 22.83 15.33 0.69 o 5 3 0 77.36 71.40 2.64 o 6 3 0 17.19 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