#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223241.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_2223241_Fobs loop_ _publ_author_name 'Lou, Wei-Jian' 'Hu, Xiu-Rong' 'Gu, Jian-Ming' _publ_section_title ; Memantinium chloride 0.1-hydrate ; _journal_coeditor_code XU2585 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2191 _journal_volume 65 _journal_year 2009 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 28.3787 _cell_length_b 28.3787 _cell_length_c 8.5236 _exptl_crystal_F_000 2142.00 _reflns_d_resolution_high 0.7719 _[local]_cod_data_source_file xu2585Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mema in R 3 c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 446.92 _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' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' 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 -2 3 -11 9.59 -14.65 37.46 o 0 1 -10 312.07 432.05 30.51 o -2 2 -10 101.51 121.57 22.97 o -1 3 -10 20.83 14.86 12.89 o -3 4 -10 15.01 7.74 16.87 o 0 4 -10 17.38 16.98 23.21 o -5 5 -10 39.05 3.98 19.66 o -2 5 -10 90.28 99.02 18.69 o -4 6 -10 105.96 127.07 19.70 o -1 6 -10 22.78 30.81 17.10 o -6 7 -10 24.31 30.22 17.35 o -3 7 -10 83.00 107.14 21.65 o 0 7 -10 117.37 127.85 30.38 o -8 8 -10 248.47 180.20 58.60 o -5 8 -10 24.01 7.55 17.74 o -2 8 -10 20.50 27.85 16.91 o -7 9 -10 28.35 43.85 21.50 o -4 9 -10 33.45 51.63 21.28 o -1 9 -10 184.31 236.75 40.95 o -9 10 -10 104.90 76.89 23.59 o -6 10 -10 17.12 26.42 21.43 o -3 10 -10 11.74 30.41 19.89 o 0 10 -10 173.11 196.58 73.36 o -11 11 -10 202.35 86.48 46.42 o -8 11 -10 3.63 55.31 22.76 o -5 11 -10 17.46 18.35 26.68 o -2 11 -10 5.30 41.96 37.58 o -10 12 -10 14.65 11.86 25.76 o -7 12 -10 2.24 10.63 23.08 o -4 12 -10 13.50 109.17 53.83 o -1 12 -10 86.29 106.86 40.22 o -12 13 -10 52.93 33.18 28.35 o -9 13 -10 34.05 64.09 32.15 o -6 13 -10 12.73 -23.63 36.87 o -3 13 -10 7.10 26.72 38.35 o 0 13 -10 68.09 30.76 49.79 o -11 14 -10 23.99 15.37 33.77 o -8 14 -10 1.45 31.32 38.81 o -5 14 -10 33.47 2.52 26.57 o -2 14 -10 2.53 -6.15 40.65 o -10 15 -10 35.92 59.16 42.53 o -7 15 -10 5.54 -29.17 37.45 o -4 15 -10 29.99 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116.68 109.35 20.55 o -3 14 -8 51.59 39.21 17.01 o 0 14 -8 47.80 11.17 47.44 o -14 15 -8 46.65 14.06 26.79 o -11 15 -8 122.87 63.63 27.33 o -8 15 -8 53.60 26.83 13.13 o -5 15 -8 42.39 20.55 18.51 o -2 15 -8 177.43 58.85 46.95 o -16 16 -8 0.34 -10.09 25.57 o -13 16 -8 225.15 194.64 58.96 o -10 16 -8 4.58 9.89 14.43 o -7 16 -8 38.25 28.60 18.66 o -4 16 -8 226.76 115.58 57.14 o -1 16 -8 17.12 -16.85 36.46 o -15 17 -8 18.90 6.84 29.11 o -12 17 -8 129.15 61.69 21.35 o -9 17 -8 254.43 42.19 34.72 o -6 17 -8 2.71 11.72 37.40 o -3 17 -8 132.20 5.93 36.96 o 0 17 -8 127.81 5.15 51.00 o -17 18 -8 150.12 63.27 33.65 o -14 18 -8 124.42 28.61 26.15 o -11 18 -8 106.74 26.41 25.39 o -8 18 -8 516.05 525.86 165.01 o -5 18 -8 73.07 18.90 39.43 o -2 18 -8 17.88 -4.56 40.20 o -19 19 -8 277.45 147.64 143.03 o -16 19 -8 1.31 6.17 33.95 o -13 19 -8 31.73 0.65 27.40 o -10 19 -8 744.73 746.67 171.38 o -7 19 -8 13.14 1.05 26.69 o -4 19 -8 53.64 10.04 38.95 o -1 19 -8 255.73 3.00 34.51 o -18 20 -8 139.80 57.56 42.97 o -15 20 -8 62.23 7.36 29.95 o -12 20 -8 113.12 0.69 32.76 o -9 20 -8 332.20 -8.13 39.11 o -6 20 -8 63.37 1.00 32.60 o -3 20 -8 16.00 5.81 37.45 o 0 20 -8 204.59 -12.49 55.06 o -20 21 -8 138.12 37.80 37.98 o -17 21 -8 7.91 -1.70 31.62 o -14 21 -8 61.22 19.41 33.38 o -11 21 -8 272.49 14.59 34.66 o -8 21 -8 43.07 5.00 40.24 o -5 21 -8 59.24 -2.51 34.96 o -2 21 -8 97.84 3.46 36.29 o -19 22 -8 12.41 25.39 54.56 o -16 22 -8 98.03 46.66 36.53 o -13 22 -8 14.40 -1.12 35.20 o -10 22 -8 51.99 1.18 30.18 o -7 22 -8 65.48 -7.46 37.83 o -4 22 -8 8.43 19.29 41.39 o -1 22 -8 38.41 -3.47 39.81 o -18 23 -8 47.85 21.87 41.62 o -15 23 -8 34.57 10.81 31.47 o -12 23 -8 56.39 22.48 35.83 o -9 23 -8 0.75 3.20 33.98 o -6 23 -8 64.34 -1.82 41.38 o -3 23 -8 11.12 12.35 45.86 o -17 24 -8 36.62 -4.39 45.97 o -14 24 -8 4.68 7.48 34.46 o -11 24 -8 40.06 9.72 33.72 o -8 24 -8 36.22 -11.80 40.98 o -16 25 -8 1.62 37.02 83.41 o -13 25 -8 108.29 36.65 43.22 o -10 25 -8 3.76 25.17 48.27 o -1 3 -7 66.56 67.81 11.38 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26 -7 13.11 37.43 43.09 o -14 26 -7 15.76 16.58 41.26 o -11 26 -7 15.69 12.83 32.56 o -8 26 -7 35.31 5.78 39.24 o -5 26 -7 27.90 33.15 55.01 o -19 27 -7 12.05 24.02 49.10 o -16 27 -7 23.04 -16.17 39.72 o -13 27 -7 25.79 0.31 35.02 o -10 27 -7 31.94 21.28 37.23 o -7 27 -7 1.91 -7.16 41.99 o -18 28 -7 9.05 13.38 42.53 o -15 28 -7 12.99 -2.64 33.89 o -12 28 -7 5.21 24.35 42.06 o 0 0 -6 9195.55 9191.73 168.52 o -1 2 -6 1786.48 1764.11 22.16 o -3 3 -6 68.99 80.79 17.18 o 0 3 -6 100.27 106.02 20.52 o -2 4 -6 22.06 31.53 12.38 o -4 5 -6 476.36 495.87 16.24 o -1 5 -6 426.20 425.82 16.45 o -6 6 -6 1195.57 1129.95 29.06 o -3 6 -6 603.79 627.82 16.93 o 0 6 -6 1253.80 1317.80 27.81 o -5 7 -6 676.47 656.51 16.95 o -2 7 -6 995.02 976.99 22.39 o -7 8 -6 111.20 118.83 12.22 o -4 8 -6 900.42 957.59 22.27 o -1 8 -6 103.51 133.45 15.59 o -9 9 -6 6101.64 6068.02 64.73 o -6 9 -6 156.49 131.11 19.88 o -3 9 -6 297.40 307.55 17.81 o 0 9 -6 5881.18 5956.68 79.81 o -8 10 -6 4078.84 4193.77 51.72 o -5 10 -6 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