#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224633.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_2224633_Fobs loop_ _publ_author_name 'Shahwar, Durre' 'Tahir, M. Nawaz' 'Ahmad, Naeem' 'Ullah, Saif' 'Khan, Muhammad Akmal' _publ_section_title ; Phenyl piperidine-1-carboxylate ; _journal_coeditor_code HB5246 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o21 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.211 _cell_angle_gamma 90.000 _cell_length_a 6.2091 _cell_length_b 7.6881 _cell_length_c 11.2838 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file hb5246Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AKPCF1_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.60 _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' 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 0 843.19 744.27 7.80 o 2 0 0 12.67 12.94 0.28 o 3 0 0 441.57 470.26 7.17 o 4 0 0 236.80 250.52 4.09 o 5 0 0 1.62 1.41 0.27 o 6 0 0 9.35 9.06 1.09 o 7 0 0 0.29 0.08 0.83 o 8 0 0 1.20 1.57 0.82 o 1 1 0 834.85 812.34 6.55 o 2 1 0 295.31 291.11 2.34 o 3 1 0 28.70 28.90 0.47 o 4 1 0 6.86 7.70 0.29 o 5 1 0 24.12 23.68 0.60 o 6 1 0 14.78 14.63 0.76 o 7 1 0 3.69 4.40 0.87 o 8 1 0 2.81 4.07 0.63 o 0 2 0 8028.95 7384.56 81.97 o 1 2 0 2394.44 2316.04 15.64 o 2 2 0 248.89 254.98 2.44 o 3 2 0 100.24 105.31 1.25 o 4 2 0 142.19 135.63 2.15 o 5 2 0 2.79 2.63 0.37 o 6 2 0 5.56 6.68 0.49 o 7 2 0 8.13 10.38 1.07 o 8 2 0 2.99 2.89 1.00 o 1 3 0 167.88 165.00 1.30 o 2 3 0 122.57 124.00 1.15 o 3 3 0 75.83 76.48 1.90 o 4 3 0 55.77 58.73 1.14 o 5 3 0 12.35 11.88 0.54 o 6 3 0 0.81 0.08 0.38 o 7 3 0 8.61 9.69 1.14 o 0 4 0 59.90 65.05 0.91 o 1 4 0 139.96 146.92 1.30 o 2 4 0 85.22 91.23 0.98 o 3 4 0 14.84 15.35 0.33 o 4 4 0 31.20 31.01 0.96 o 5 4 0 1.09 1.36 0.30 o 6 4 0 4.77 5.67 1.11 o 7 4 0 3.21 3.86 0.71 o 1 5 0 8.86 8.82 0.28 o 2 5 0 24.60 25.81 0.47 o 3 5 0 34.23 36.94 1.10 o 4 5 0 44.69 41.71 1.56 o 5 5 0 3.73 3.06 0.42 o 6 5 0 2.89 1.87 0.37 o 7 5 0 1.71 2.11 0.50 o 0 6 0 42.58 38.91 1.75 o 1 6 0 0.89 0.63 0.14 o 2 6 0 4.18 4.40 0.19 o 3 6 0 19.67 19.84 0.64 o 4 6 0 7.77 7.74 0.45 o 5 6 0 0.48 1.17 0.32 o 6 6 0 0.41 1.03 0.43 o 1 7 0 6.51 6.73 0.32 o 2 7 0 17.40 19.65 0.44 o 3 7 0 13.06 14.24 0.54 o 4 7 0 4.12 4.44 0.38 o 5 7 0 2.55 3.05 0.39 o 6 7 0 1.01 1.11 0.44 o 0 8 0 48.30 47.65 1.73 o 1 8 0 6.42 6.89 0.55 o 2 8 0 4.78 5.30 0.49 o 3 8 0 10.28 11.46 0.50 o 4 8 0 0.33 0.49 0.27 o 5 8 0 0.41 0.31 0.35 o 1 9 0 2.71 3.05 0.35 o 2 9 0 1.78 2.61 0.42 o 3 9 0 5.03 4.77 0.55 o 0 10 0 0.57 0.29 0.74 o 1 10 0 7.30 8.41 0.94 o -8 0 1 0.54 1.03 0.83 o -7 0 1 0.32 0.44 0.43 o -6 0 1 13.33 13.20 0.89 o -5 0 1 25.74 25.11 1.01 o -4 0 1 46.62 44.32 0.98 o -3 0 1 0.62 0.54 0.20 o -2 0 1 5.00 6.34 0.22 o -1 0 1 15.92 12.14 0.24 o 1 0 1 498.18 470.76 6.09 o 2 0 1 49.44 52.52 1.30 o 3 0 1 458.34 466.73 7.13 o 4 0 1 0.81 1.24 0.24 o 5 0 1 40.60 38.83 1.05 o 6 0 1 0.71 0.81 0.41 o 7 0 1 9.85 8.33 0.86 o 8 0 1 1.06 3.52 1.06 o -8 1 1 3.18 3.57 0.63 o -7 1 1 1.23 2.18 0.46 o -6 1 1 8.66 10.01 0.56 o -5 1 1 57.37 57.50 1.49 o -4 1 1 19.44 23.66 0.56 o -3 1 1 54.92 59.55 0.88 o -2 1 1 479.78 488.54 4.18 o -1 1 1 4925.87 4472.37 35.97 o 0 1 1 421.21 438.48 2.90 o 1 1 1 803.71 788.80 6.04 o 2 1 1 16.87 19.87 0.33 o 3 1 1 264.47 291.78 3.01 o 4 1 1 35.71 40.30 0.69 o 5 1 1 13.64 13.13 0.46 o 6 1 1 13.66 13.12 0.64 o 7 1 1 2.25 2.12 0.58 o 8 1 1 4.84 6.51 1.21 o -8 2 1 1.57 1.16 0.64 o -7 2 1 2.03 2.31 0.48 o -6 2 1 6.51 6.63 0.49 o -5 2 1 93.18 93.20 1.98 o -4 2 1 291.94 271.59 3.46 o -3 2 1 32.06 33.43 0.51 o -2 2 1 32.14 32.52 0.48 o -1 2 1 442.62 454.31 3.53 o 0 2 1 795.18 773.98 5.07 o 1 2 1 28.60 29.70 0.27 o 2 2 1 63.45 63.57 0.73 o 3 2 1 74.63 81.22 1.11 o 4 2 1 75.96 75.98 1.16 o 5 2 1 8.65 7.60 0.45 o 6 2 1 0.89 1.28 0.33 o 7 2 1 0.37 0.37 0.51 o -7 3 1 2.76 3.99 0.68 o -6 3 1 2.25 2.09 0.40 o -5 3 1 83.11 84.12 1.85 o -4 3 1 24.79 25.54 0.74 o -3 3 1 17.24 16.53 0.40 o -2 3 1 333.04 339.62 2.85 o -1 3 1 515.20 504.09 3.92 o 0 3 1 122.24 120.83 0.98 o 1 3 1 129.91 134.07 1.09 o 2 3 1 82.68 84.80 0.79 o 3 3 1 20.58 26.27 0.48 o 4 3 1 4.88 4.97 0.30 o 5 3 1 4.39 5.15 0.39 o 6 3 1 6.30 7.05 0.72 o 7 3 1 6.66 6.17 1.72 o -7 4 1 3.87 4.75 0.72 o -6 4 1 3.65 3.85 1.13 o -5 4 1 46.68 45.64 1.26 o -4 4 1 354.56 338.83 4.26 o -3 4 1 58.29 59.89 0.73 o -2 4 1 32.03 31.33 0.40 o -1 4 1 470.52 470.44 3.70 o 0 4 1 65.74 68.25 0.80 o 1 4 1 19.54 20.76 0.32 o 2 4 1 7.11 7.69 0.23 o 3 4 1 2.37 1.73 0.16 o 4 4 1 5.41 5.31 0.48 o 5 4 1 1.86 1.95 0.38 o 6 4 1 7.08 7.32 0.61 o 7 4 1 3.61 4.15 0.98 o -7 5 1 0.86 0.32 0.43 o -6 5 1 3.93 4.02 0.45 o -5 5 1 28.00 27.21 0.84 o -4 5 1 21.71 21.40 0.69 o -3 5 1 21.12 20.51 0.50 o -2 5 1 0.63 0.48 0.10 o -1 5 1 58.58 55.91 0.72 o 0 5 1 11.33 12.30 0.29 o 1 5 1 15.35 15.81 0.29 o 2 5 1 10.11 10.43 0.32 o 3 5 1 29.86 29.35 0.64 o 4 5 1 3.57 3.64 0.33 o 5 5 1 8.16 8.28 0.53 o 6 5 1 1.41 1.60 0.41 o 7 5 1 2.45 3.13 1.70 o -6 6 1 8.76 10.42 0.97 o -5 6 1 12.28 12.03 0.60 o -4 6 1 34.47 33.49 0.89 o -3 6 1 98.44 101.00 1.73 o -2 6 1 29.08 28.97 0.49 o -1 6 1 27.33 26.02 0.60 o 0 6 1 13.91 13.41 0.38 o 1 6 1 15.93 15.97 0.41 o 2 6 1 14.81 15.17 0.38 o 3 6 1 17.29 16.24 0.55 o 4 6 1 19.06 18.06 0.64 o 5 6 1 1.35 1.08 0.31 o 6 6 1 9.75 10.62 0.92 o -6 7 1 2.12 1.91 0.48 o -5 7 1 1.21 0.88 0.32 o -4 7 1 13.37 14.00 0.60 o -3 7 1 13.83 14.62 0.56 o -2 7 1 8.74 9.08 0.49 o -1 7 1 15.05 14.83 0.44 o 0 7 1 7.33 6.58 0.24 o 1 7 1 7.44 7.19 0.40 o 2 7 1 6.57 6.06 0.31 o 3 7 1 8.82 8.04 1.11 o 4 7 1 6.44 6.72 0.55 o 5 7 1 2.22 1.43 0.38 o -5 8 1 0.01 0.25 0.32 o -4 8 1 1.70 1.57 0.37 o -3 8 1 11.37 12.51 0.54 o -2 8 1 4.74 4.49 0.45 o -1 8 1 0.30 0.47 0.38 o 0 8 1 2.10 2.14 0.67 o 1 8 1 1.98 2.01 0.34 o 2 8 1 22.44 23.86 0.79 o 3 8 1 6.87 7.70 0.42 o 4 8 1 0.70 1.23 0.42 o 5 8 1 1.52 2.30 0.44 o -3 9 1 2.21 2.42 0.48 o -2 9 1 8.82 9.48 1.10 o -1 9 1 1.05 1.03 1.11 o 0 9 1 1.54 0.62 0.43 o 1 9 1 4.17 4.33 0.41 o 2 9 1 2.84 2.75 0.44 o 3 9 1 2.12 3.09 0.48 o -1 10 1 0.87 1.43 0.60 o 0 10 1 0.41 0.04 0.79 o 1 10 1 0.79 1.18 0.49 o -8 0 2 2.86 3.04 0.95 o -7 0 2 7.33 8.49 1.18 o -6 0 2 2.67 2.28 0.52 o -5 0 2 68.56 71.27 1.57 o -4 0 2 1.40 1.32 0.24 o -3 0 2 24.14 26.60 1.27 o -2 0 2 156.95 158.20 2.55 o -1 0 2 253.25 250.22 5.33 o 0 0 2 8.13 6.07 0.23 o 1 0 2 38.98 41.95 0.67 o 2 0 2 176.87 180.75 2.24 o 3 0 2 1034.19 1046.39 19.17 o 4 0 2 17.01 20.70 0.69 o 5 0 2 2.69 3.08 0.37 o 6 0 2 2.73 2.46 0.53 o 7 0 2 2.02 1.25 0.65 o -8 1 2 1.33 1.53 0.51 o -7 1 2 1.48 1.50 0.51 o -6 1 2 29.39 32.39 0.96 o -5 1 2 194.79 187.73 2.33 o -4 1 2 30.87 28.98 0.52 o -3 1 2 19.80 19.90 0.36 o -2 1 2 15.99 15.89 0.29 o -1 1 2 82.26 78.86 0.97 o 0 1 2 537.22 520.35 4.01 o 1 1 2 541.36 531.58 4.11 o 2 1 2 730.10 754.15 8.25 o 3 1 2 6.71 5.94 0.27 o 4 1 2 80.31 84.44 1.25 o 5 1 2 21.88 20.34 0.82 o 6 1 2 53.74 50.89 1.27 o 7 1 2 9.13 8.23 0.72 o -8 2 2 0.55 0.55 0.54 o -7 2 2 2.37 2.78 0.73 o -6 2 2 4.46 4.57 0.44 o -5 2 2 17.66 18.10 0.60 o -4 2 2 79.06 78.27 1.10 o -3 2 2 4.46 4.63 0.17 o -2 2 2 12.09 11.81 0.26 o -1 2 2 1747.64 1700.43 14.38 o 0 2 2 946.08 941.05 6.34 o 1 2 2 264.61 269.32 2.03 o 2 2 2 434.02 458.45 3.97 o 3 2 2 345.58 376.86 4.94 o 4 2 2 27.72 27.01 0.58 o 5 2 2 0.19 0.07 0.22 o 6 2 2 2.90 2.42 0.44 o 7 2 2 4.57 5.83 0.64 o -7 3 2 7.01 8.81 0.87 o -6 3 2 2.32 3.09 0.45 o -5 3 2 204.77 199.13 2.77 o -4 3 2 94.27 91.34 1.30 o -3 3 2 45.14 43.64 1.11 o -2 3 2 30.21 32.52 0.49 o -1 3 2 210.78 213.04 1.82 o 0 3 2 63.74 66.18 0.50 o 1 3 2 163.35 165.33 1.51 o 2 3 2 38.70 37.70 0.41 o 3 3 2 4.02 4.15 0.21 o 4 3 2 9.90 9.57 0.36 o 5 3 2 12.78 12.10 0.71 o 6 3 2 7.73 7.81 0.62 o 7 3 2 9.41 8.21 0.72 o -7 4 2 0.78 0.32 0.45 o -6 4 2 0.80 0.73 0.43 o -5 4 2 4.76 3.77 0.41 o -4 4 2 2.46 1.23 0.27 o -3 4 2 9.27 8.66 0.22 o -2 4 2 250.31 240.68 2.09 o -1 4 2 600.34 589.33 5.08 o 0 4 2 6.94 7.09 0.17 o 1 4 2 209.35 209.85 1.74 o 2 4 2 241.11 248.48 2.35 o 3 4 2 6.38 6.21 0.28 o 4 4 2 8.61 9.82 0.40 o 5 4 2 4.11 4.58 0.34 o 6 4 2 3.85 3.82 0.51 o 7 4 2 3.17 4.45 0.61 o -7 5 2 3.01 3.47 0.57 o -6 5 2 7.47 7.50 0.83 o -5 5 2 40.51 37.17 1.18 o -4 5 2 37.48 35.37 0.82 o -3 5 2 48.26 48.51 0.66 o -2 5 2 21.98 21.15 0.36 o -1 5 2 137.64 132.43 1.63 o 0 5 2 4.37 4.49 0.16 o 1 5 2 1.17 0.78 0.09 o 2 5 2 46.50 45.64 0.74 o 3 5 2 27.13 25.50 0.66 o 4 5 2 2.96 2.10 0.29 o 5 5 2 5.68 6.07 0.59 o 6 5 2 0.13 -0.03 0.33 o -6 6 2 0.74 0.95 0.37 o -5 6 2 0.26 -0.21 0.27 o -4 6 2 13.36 12.12 0.51 o -3 6 2 15.92 14.63 0.68 o -2 6 2 71.35 65.85 0.99 o -1 6 2 52.63 52.43 0.68 o 0 6 2 42.15 40.98 0.53 o 1 6 2 10.25 10.58 0.25 o 2 6 2 50.50 48.32 0.78 o 3 6 2 4.50 3.33 0.30 o 4 6 2 17.43 16.38 0.69 o 5 6 2 0.53 0.39 0.34 o 6 6 2 2.51 2.75 0.50 o -6 7 2 1.79 1.86 0.53 o -5 7 2 1.96 2.23 0.38 o -4 7 2 3.57 3.35 0.38 o -3 7 2 5.93 6.10 0.40 o -2 7 2 6.52 5.59 0.32 o -1 7 2 4.38 4.25 0.20 o 0 7 2 13.74 12.75 0.31 o 1 7 2 0.02 -0.19 0.19 o 2 7 2 3.70 4.46 0.28 o 3 7 2 23.94 24.29 0.70 o 4 7 2 2.28 1.73 0.36 o 5 7 2 6.55 7.94 0.64 o -5 8 2 2.02 1.61 0.38 o -4 8 2 0.51 0.02 0.28 o -3 8 2 12.66 11.73 0.54 o -2 8 2 10.48 9.32 0.40 o -1 8 2 2.10 1.73 0.30 o 0 8 2 1.58 1.36 0.44 o 1 8 2 6.67 7.21 0.43 o 2 8 2 14.02 15.01 0.62 o 3 8 2 17.89 18.32 0.80 o 4 8 2 2.87 3.18 0.59 o -3 9 2 0.22 0.33 0.37 o -2 9 2 2.10 1.96 0.55 o -1 9 2 0.69 0.23 0.32 o 0 9 2 1.97 1.51 1.28 o 1 9 2 10.77 10.53 0.56 o 2 9 2 3.06 3.28 0.54 o 3 9 2 2.58 3.53 0.57 o -1 10 2 0.66 1.55 0.62 o 0 10 2 1.18 1.32 0.87 o 1 10 2 2.52 3.56 0.78 o -8 0 3 0.00 0.25 0.74 o -7 0 3 0.45 1.24 0.51 o -6 0 3 138.77 136.52 2.68 o -5 0 3 180.04 166.88 3.01 o -4 0 3 7.94 6.98 0.77 o -3 0 3 36.69 32.06 0.80 o -2 0 3 520.03 535.93 7.87 o -1 0 3 331.82 299.85 3.99 o 0 0 3 832.26 806.80 10.37 o 1 0 3 10.04 9.09 0.19 o 2 0 3 23.25 28.26 0.59 o 3 0 3 453.14 443.84 9.74 o 4 0 3 1.11 1.43 0.27 o 5 0 3 13.05 12.70 0.62 o 6 0 3 7.63 7.09 0.74 o 7 0 3 1.83 2.26 0.61 o -8 1 3 1.36 1.21 0.51 o -7 1 3 5.38 7.12 0.66 o -6 1 3 5.25 5.80 0.36 o -5 1 3 7.50 7.22 0.34 o -4 1 3 28.63 26.02 0.54 o -3 1 3 29.79 29.92 0.50 o -2 1 3 119.59 115.59 1.30 o -1 1 3 245.53 248.87 2.36 o 0 1 3 20.25 18.12 0.25 o 1 1 3 407.30 404.21 3.03 o 2 1 3 222.90 228.98 2.36 o 3 1 3 88.61 100.37 1.66 o 4 1 3 14.70 14.93 0.42 o 5 1 3 5.15 4.17 0.36 o 6 1 3 0.79 0.83 0.32 o 7 1 3 0.30 0.53 0.41 o -8 2 3 4.39 4.53 0.80 o -7 2 3 5.48 7.18 0.67 o -6 2 3 62.36 63.20 1.26 o -5 2 3 120.32 116.94 1.60 o -4 2 3 42.89 38.13 0.68 o -3 2 3 0.13 0.47 0.13 o -2 2 3 340.59 356.06 3.37 o -1 2 3 716.00 735.66 7.16 o 0 2 3 166.89 166.09 1.37 o 1 2 3 47.35 49.96 0.49 o 2 2 3 60.59 65.55 0.67 o 3 2 3 91.71 91.26 1.24 o 4 2 3 33.12 30.89 0.81 o 5 2 3 7.17 5.24 0.43 o 6 2 3 13.14 12.21 1.00 o 7 2 3 1.03 0.75 0.42 o -7 3 3 0.07 -0.31 0.42 o -6 3 3 1.55 1.88 0.35 o -5 3 3 2.90 2.48 0.31 o -4 3 3 34.61 33.01 0.60 o -3 3 3 4.46 5.11 0.22 o -2 3 3 734.96 768.80 7.54 o -1 3 3 156.09 153.46 1.46 o 0 3 3 74.60 71.45 0.74 o 1 3 3 372.71 377.70 2.85 o 2 3 3 48.54 48.60 0.55 o 3 3 3 42.78 48.07 0.70 o 4 3 3 6.94 6.23 0.29 o 5 3 3 1.16 1.46 0.32 o 6 3 3 6.93 6.07 0.51 o 7 3 3 0.41 0.43 0.43 o -7 4 3 14.33 15.31 1.11 o -6 4 3 1.87 2.14 0.61 o -5 4 3 14.83 14.57 0.63 o -4 4 3 16.40 15.47 0.49 o -3 4 3 26.96 27.63 0.49 o -2 4 3 166.38 170.47 2.05 o -1 4 3 222.17 228.67 1.99 o 0 4 3 45.51 49.75 0.54 o 1 4 3 34.27 34.60 0.40 o 2 4 3 12.70 12.79 0.26 o 3 4 3 6.49 6.93 0.21 o 4 4 3 40.04 36.80 0.77 o 5 4 3 0.32 0.18 0.32 o 6 4 3 7.40 6.49 0.60 o 7 4 3 2.18 2.90 0.53 o -7 5 3 0.72 1.04 0.47 o -6 5 3 0.80 1.08 0.41 o -5 5 3 9.34 8.22 0.61 o -4 5 3 21.93 21.07 0.80 o -3 5 3 89.04 86.01 1.23 o -2 5 3 231.73 228.36 2.45 o -1 5 3 7.02 7.93 0.29 o 0 5 3 37.65 38.31 0.57 o 1 5 3 24.27 27.50 0.39 o 2 5 3 14.15 13.65 0.30 o 3 5 3 33.65 30.68 0.61 o 4 5 3 1.80 1.35 0.26 o 5 5 3 3.06 2.65 0.44 o 6 5 3 1.51 0.97 0.40 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