#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180982 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/62/2206242.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_2206242_Fobs loop_ _publ_author_name 'Hempel, Andrew' 'Camerman, Norman' 'Mastropaolo, Donald' 'Camerman, Arthur' _publ_section_title ; A monoamine oxidase B inhibitor: N-(2-aminoethyl)-p-chlorobenzamide (Ro16-6491) hydrochloride ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2283 _journal_page_last o2285 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.570 _cell_angle_beta 83.030 _cell_angle_gamma 88.030 _cell_length_a 6.7260 _cell_length_b 6.8370 _cell_length_c 25.2670 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8507 _cod_data_source_file lh6450Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' * RO 16, * PBAR 1 Z=4 C9H11N2OCL *' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.74 _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 0 127.61 110.09 6.68 o 2 0 0 27858.65 26857.65 1203.14 o 3 0 0 0.60 0.00 19488.02 o 4 0 0 830.82 915.48 44.94 o 6 0 0 301.09 353.01 22.13 o -7 1 0 8.45 0.00 15683.48 o -5 1 0 0.17 0.00 29560.58 o -4 1 0 2.47 0.00 21828.98 o -3 1 0 107.66 120.80 9.21 o -2 1 0 9.33 0.00 19067.23 o -1 1 0 248.36 290.30 14.46 o 0 1 0 1.48 2.33 3.95 o 1 1 0 9950.79 9026.75 344.72 o 2 1 0 62.68 51.51 6.02 o 3 1 0 870.02 1029.24 49.01 o 4 1 0 19.37 0.82 48.26 o 5 1 0 4.52 32.40 9.54 o 7 1 0 15.84 5.13 9.37 o -6 2 0 100.99 63.23 15.02 o -4 2 0 252.58 277.43 17.67 o -3 2 0 47.68 43.61 8.76 o -2 2 0 6357.45 7188.90 331.02 o -1 2 0 3586.86 3888.76 179.29 o 0 2 0 43574.20 41171.77 1302.21 o 1 2 0 2245.47 2552.83 117.93 o 2 2 0 2823.95 2163.67 100.67 o 3 2 0 33.42 22.39 7.68 o 4 2 0 116.48 101.68 11.66 o 6 2 0 330.49 358.61 22.30 o -7 3 0 104.75 74.12 8.95 o -5 3 0 87.82 80.08 13.10 o -3 3 0 223.34 251.56 16.32 o -2 3 0 33.58 13.28 8.08 o -1 3 0 697.11 683.06 33.55 o 0 3 0 73.07 52.18 5.60 o 1 3 0 319.24 395.27 20.67 o 2 3 0 202.28 187.44 12.35 o 3 3 0 39.81 33.00 8.29 o 5 3 0 44.35 39.58 11.01 o 7 3 0 14.00 11.74 7.27 o -6 4 0 61.82 80.94 10.02 o -4 4 0 11.63 12.41 10.50 o -2 4 0 108.27 60.47 11.47 o -1 4 0 1130.71 1195.79 57.96 o 0 4 0 1487.78 1654.42 55.38 o 1 4 0 826.29 1020.41 49.48 o 2 4 0 12.58 0.00 20040.63 o 4 4 0 22.59 15.87 9.81 o 6 4 0 69.88 81.22 10.42 o -5 5 0 27.36 55.47 8.61 o -3 5 0 175.92 159.25 15.66 o -1 5 0 512.52 484.14 27.08 o 1 5 0 27.15 47.19 7.36 o 3 5 0 2.22 0.00 20648.38 o 5 5 0 37.35 50.22 10.07 o -4 6 0 13.14 0.00 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