#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180938 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201882.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_2201882_Fobs loop_ _publ_author_name 'Rajagopal, K.' 'Krishnakumar, R. V.' 'Mostad, A.' 'Natarajan, S.' _publ_section_title ; L-Prolinium trichloroacetate at 105K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o277 _journal_page_last o279 _journal_volume 59 _journal_year 2003 _space_group_IT_number 144 _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.7541 _cell_length_b 9.7541 _cell_length_c 10.0890 _exptl_crystal_F_000 426.00 _reflns_d_resolution_high 0.6190 _cod_data_source_file ci6197Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lpta in P3(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas 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27.54 0.90 o 0 2 -10 51.77 53.82 1.23 o 1 2 -10 298.35 317.81 14.45 o 2 2 -10 164.92 174.32 3.32 o -5 3 -10 101.19 104.90 3.86 o -4 3 -10 3.86 4.63 0.68 o -3 3 -10 113.87 120.29 1.74 o -2 3 -10 117.23 116.11 2.53 o -1 3 -10 13.06 16.56 1.28 o 0 3 -10 541.89 565.33 5.89 o 1 3 -10 120.41 130.31 1.54 o 2 3 -10 28.37 27.46 1.26 o 3 3 -10 191.39 198.70 4.40 o -7 4 -10 107.44 115.33 1.57 o -6 4 -10 19.37 24.12 1.03 o -5 4 -10 366.84 361.99 4.80 o -4 4 -10 39.61 37.51 1.65 o -3 4 -10 220.88 231.88 3.69 o -2 4 -10 71.13 80.51 2.25 o -1 4 -10 505.45 499.96 3.92 o 0 4 -10 33.29 37.79 1.42 o 1 4 -10 262.60 284.62 2.87 o 2 4 -10 69.91 66.47 1.43 o 3 4 -10 46.78 49.81 1.39 o 4 4 -10 32.31 33.97 1.44 o -9 5 -10 41.80 41.70 1.31 o -8 5 -10 22.21 19.65 1.09 o -7 5 -10 276.29 295.16 3.11 o -6 5 -10 47.55 48.57 1.37 o -5 5 -10 126.64 127.58 2.40 o -4 5 -10 83.39 86.08 1.60 o -3 5 -10 133.50 141.35 5.46 o -2 5 -10 83.96 89.28 1.56 o -1 5 -10 109.99 112.74 1.54 o 0 5 -10 57.89 62.10 1.42 o 1 5 -10 170.43 177.83 2.33 o 2 5 -10 24.27 23.20 1.02 o 3 5 -10 21.16 20.22 1.08 o 4 5 -10 3.42 2.91 1.17 o 5 5 -10 26.76 28.28 1.81 o -11 6 -10 71.91 77.41 2.61 o -10 6 -10 27.31 29.00 1.83 o -9 6 -10 8.90 7.34 1.41 o -8 6 -10 63.85 62.40 2.21 o -7 6 -10 216.49 231.94 2.76 o -6 6 -10 166.82 165.09 2.28 o -5 6 -10 69.87 76.80 1.47 o -4 6 -10 96.49 105.83 1.48 o -3 6 -10 173.04 175.87 3.46 o -2 6 -10 43.19 49.50 1.05 o -1 6 -10 63.62 70.81 1.84 o 0 6 -10 4.91 7.21 0.80 o 1 6 -10 81.05 96.01 1.84 o 2 6 -10 46.56 51.78 1.95 o 3 6 -10 11.12 14.66 1.49 o 4 6 -10 75.75 89.05 2.61 o 5 6 -10 6.21 6.71 1.36 o 6 6 -10 28.41 36.29 2.09 o -12 7 -10 16.02 19.95 1.82 o -11 7 -10 3.14 2.59 1.40 o -10 7 -10 33.38 33.12 1.93 o -9 7 -10 88.13 96.57 2.00 o -8 7 -10 6.10 6.05 0.98 o -7 7 -10 58.44 68.00 1.36 o -6 7 -10 80.13 89.39 1.45 o -5 7 -10 56.58 66.11 1.09 o -4 7 -10 40.06 38.25 1.00 o -3 7 -10 43.30 48.82 2.05 o -2 7 -10 38.68 40.76 1.27 o -1 7 -10 107.07 113.97 3.03 o 0 7 -10 16.40 21.88 1.52 o 2 7 -10 25.02 25.83 1.69 o 3 7 -10 128.08 133.62 3.08 o 4 7 -10 19.78 24.34 1.81 o -12 8 -10 58.98 63.43 1.90 o -11 8 -10 26.07 28.94 1.45 o -10 8 -10 22.30 21.90 1.27 o -9 8 -10 96.85 99.71 2.04 o -8 8 -10 116.06 129.70 2.24 o -7 8 -10 68.05 73.34 1.68 o -6 8 -10 294.04 316.71 3.28 o -5 8 -10 89.69 96.13 2.07 o -4 8 -10 29.64 35.12 1.72 o -3 8 -10 16.26 17.67 1.36 o -11 9 -10 26.49 24.35 1.67 o -10 9 -10 74.45 73.43 3.46 o -9 9 -10 17.07 19.12 1.17 o -8 9 -10 4.95 6.39 0.98 o -7 9 -10 68.57 70.92 1.72 o -6 9 -10 21.09 22.52 1.12 o -5 9 -10 0.18 -0.04 1.18 o -4 9 -10 32.53 33.51 1.72 o -11 10 -10 14.08 14.69 1.26 o -10 10 -10 5.06 5.33 1.03 o -9 10 -10 31.01 30.58 1.40 o -8 10 -10 9.88 9.88 1.49 o -7 10 -10 8.81 11.00 1.06 o -6 10 -10 16.39 15.90 1.07 o -5 10 -10 106.20 112.08 2.82 o -10 11 -10 15.32 19.09 1.31 o -9 11 -10 6.17 4.86 1.05 o -8 11 -10 84.55 86.61 2.85 o -7 11 -10 36.93 40.76 1.46 o -6 11 -10 24.46 25.68 1.82 o -8 12 -10 44.50 50.07 1.65 o -7 12 -10 43.87 50.57 2.33 o 0 0 -9 1971.74 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69.71 1.37 o -3 5 -9 4.52 5.09 0.54 o -2 5 -9 346.50 368.55 3.97 o -1 5 -9 111.52 125.08 3.00 o 0 5 -9 153.78 156.02 3.46 o 1 5 -9 202.13 211.41 2.44 o 2 5 -9 47.45 52.41 1.32 o 3 5 -9 14.51 17.00 0.77 o 4 5 -9 148.88 155.04 2.24 o 5 5 -9 1.87 2.62 1.26 o -11 6 -9 12.83 11.38 1.42 o -10 6 -9 64.39 61.52 2.24 o -9 6 -9 16.54 19.99 1.07 o -8 6 -9 179.02 176.53 8.37 o -7 6 -9 419.66 425.32 4.43 o -6 6 -9 104.58 101.40 2.98 o -5 6 -9 96.30 97.74 1.55 o -4 6 -9 79.12 82.94 1.31 o -3 6 -9 30.35 32.71 0.89 o -2 6 -9 148.27 148.43 1.72 o -1 6 -9 49.95 58.51 5.00 o 0 6 -9 42.38 41.50 1.19 o 1 6 -9 56.42 61.25 1.96 o 2 6 -9 173.80 172.11 4.39 o 3 6 -9 60.10 64.25 1.74 o 4 6 -9 3.89 1.93 1.15 o 5 6 -9 17.47 21.67 1.61 o 6 6 -9 15.98 14.00 1.68 o -13 7 -9 0.66 2.63 1.58 o -12 7 -9 24.65 24.99 1.87 o -11 7 -9 89.64 95.69 2.77 o -10 7 -9 19.06 27.98 1.80 o -9 7 -9 7.95 10.16 0.87 o -8 7 -9 14.05 16.28 0.89 o -7 7 -9 254.18 264.99 5.03 o -6 7 -9 151.66 155.44 5.21 o -5 7 -9 207.69 209.78 2.61 o -4 7 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