#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012240.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_2012240_Fobs loop_ _publ_author_name 'Liao, Cheng-Zhu' 'Feng, Xiao-Long' 'Yao, Jun-Hua' 'Cai, Jiwen' _publ_section_title ; Bis(\b-alaninium) biphenyl-4,4'-disulfonate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1215 _journal_page_last 1216 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.197 _cell_angle_beta 90.039 _cell_angle_gamma 101.465 _cell_length_a 5.4565 _cell_length_b 7.3922 _cell_length_c 13.4798 _exptl_crystal_F_000 258.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file bk1608Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08311m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.21 _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 0 103.48 112.83 1.08 o 2 0 0 36.18 33.17 0.54 o 3 0 0 116.55 123.23 2.66 o 4 0 0 15.04 12.49 0.53 o 5 0 0 129.62 132.04 1.94 o 6 0 0 3.04 3.57 0.68 o -6 1 0 19.15 20.25 1.22 o -5 1 0 48.86 54.57 1.73 o -4 1 0 47.18 57.02 0.96 o -3 1 0 394.12 413.19 7.58 o -2 1 0 141.72 135.39 2.22 o -1 1 0 263.90 312.66 3.31 o 0 1 0 2.41 1.90 0.14 o 1 1 0 170.61 186.13 1.77 o 2 1 0 694.70 718.96 6.76 o 3 1 0 11.74 8.12 0.55 o 4 1 0 16.25 22.94 0.71 o 5 1 0 275.43 263.10 4.18 o 6 1 0 3.53 2.10 0.57 o -6 2 0 57.12 54.21 1.90 o -5 2 0 3.58 2.18 0.57 o -4 2 0 86.14 85.23 1.16 o -3 2 0 286.54 280.48 13.09 o -2 2 0 803.51 869.15 6.51 o -1 2 0 7287.43 7381.26 419.34 o 0 2 0 317.02 275.68 20.22 o 1 2 0 679.13 793.34 7.85 o 2 2 0 1939.10 2233.92 9.53 o 3 2 0 63.49 50.33 0.91 o 4 2 0 31.93 34.83 1.43 o 5 2 0 21.15 21.09 0.80 o 6 2 0 2.28 1.27 0.40 o -6 3 0 8.25 8.21 0.88 o -5 3 0 79.70 87.97 2.15 o -4 3 0 25.72 26.21 0.75 o -3 3 0 166.39 171.07 2.42 o -2 3 0 151.15 141.75 1.82 o -1 3 0 74.68 71.66 0.68 o 0 3 0 67.71 65.20 0.87 o 1 3 0 1166.17 1179.09 7.33 o 2 3 0 44.61 34.25 1.94 o 3 3 0 0.76 0.04 0.18 o 4 3 0 104.77 103.37 1.89 o 5 3 0 181.00 159.80 2.12 o -6 4 0 0.43 0.71 0.48 o -5 4 0 0.05 0.42 0.40 o -4 4 0 308.97 306.92 7.84 o -3 4 0 292.63 324.64 3.80 o -2 4 0 5.62 5.16 0.20 o -1 4 0 32.60 32.08 0.46 o 0 4 0 32.88 28.81 1.26 o 1 4 0 560.62 645.98 25.30 o 2 4 0 0.72 0.38 0.30 o 3 4 0 19.79 23.22 0.96 o 4 4 0 33.14 27.90 1.30 o 5 4 0 0.07 0.57 0.45 o -6 5 0 10.15 10.08 0.99 o -5 5 0 39.37 41.46 1.09 o -4 5 0 5.00 4.96 0.46 o -3 5 0 133.44 137.94 1.64 o -2 5 0 46.33 46.07 1.02 o -1 5 0 25.21 27.31 0.49 o 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1 43.19 46.52 1.84 o 4 -8 1 18.05 17.27 1.27 o -3 -7 1 35.40 29.60 1.50 o -2 -7 1 16.15 19.37 1.13 o -1 -7 1 35.42 37.48 1.39 o 0 -7 1 1.29 1.39 0.51 o 1 -7 1 170.04 179.39 3.12 o 2 -7 1 43.00 42.75 1.56 o 3 -7 1 40.81 38.13 1.53 o 4 -7 1 12.86 13.93 0.71 o 5 -7 1 8.93 9.56 0.68 o -4 -6 1 1.72 1.81 0.59 o -3 -6 1 5.21 5.55 0.76 o -2 -6 1 8.35 6.31 0.68 o -1 -6 1 1.09 0.74 0.24 o 0 -6 1 398.53 402.88 7.11 o 1 -6 1 218.87 209.58 2.98 o 2 -6 1 11.97 8.52 0.52 o 3 -6 1 276.66 270.33 2.50 o 4 -6 1 0.95 0.23 0.29 o 5 -6 1 30.78 31.26 1.40 o -4 -5 1 6.34 6.77 0.82 o -3 -5 1 42.48 36.46 1.42 o -2 -5 1 72.34 80.48 1.84 o -1 -5 1 141.06 170.58 1.69 o 0 -5 1 412.41 433.37 4.53 o 1 -5 1 145.76 132.86 1.69 o 2 -5 1 111.99 107.43 1.33 o 3 -5 1 0.70 1.63 0.31 o 4 -5 1 78.41 77.30 1.34 o 5 -5 1 64.16 61.24 1.28 o 6 -5 1 1.39 0.48 0.48 o -5 -4 1 3.02 2.46 0.65 o -4 -4 1 0.44 0.41 0.34 o -3 -4 1 51.19 50.66 2.18 o -2 -4 1 178.06 202.32 1.89 o -1 -4 1 38.19 33.20 0.66 o 0 -4 1 357.66 341.27 3.64 o 1 -4 1 622.96 641.12 7.76 o 2 -4 1 2991.23 3043.45 17.78 o 3 -4 1 192.05 183.58 2.56 o 4 -4 1 19.50 18.69 1.08 o 5 -4 1 34.25 29.72 1.30 o 6 -4 1 14.70 15.55 1.13 o -5 -3 1 87.46 87.79 1.62 o -4 -3 1 45.84 42.44 1.63 o -3 -3 1 110.62 106.00 1.38 o -2 -3 1 579.06 667.91 2.90 o -1 -3 1 33.98 32.23 1.06 o 0 -3 1 130.08 105.66 1.31 o 1 -3 1 29.96 26.88 1.43 o 2 -3 1 45.97 65.72 1.25 o 3 -3 1 1.62 1.39 0.34 o 4 -3 1 401.38 419.39 4.48 o 5 -3 1 43.46 44.91 1.59 o 6 -3 1 5.97 6.31 0.88 o -6 -2 1 0.30 -0.01 0.31 o -5 -2 1 0.00 -0.13 0.25 o -4 -2 1 434.32 429.29 3.27 o -3 -2 1 238.72 251.79 2.13 o -2 -2 1 197.83 245.52 3.87 o -1 -2 1 78.83 60.63 0.71 o 0 -2 1 11280.23 12172.24 69.46 o 1 -2 1 9874.12 9014.03 49.68 o 2 -2 1 531.25 537.47 4.24 o 3 -2 1 128.63 120.67 1.32 o 4 -2 1 48.79 49.74 1.42 o 5 -2 1 104.77 101.36 2.27 o 6 -2 1 0.27 0.11 0.51 o -6 -1 1 26.67 24.36 1.33 o -5 -1 1 22.11 21.64 0.80 o -4 -1 1 0.14 0.06 0.20 o -3 -1 1 216.13 241.16 1.97 o -2 -1 1 15.49 11.94 0.69 o -1 -1 1 139.73 109.60 0.90 o 0 -1 1 862.51 946.30 6.73 o 1 -1 1 562.10 650.33 6.54 o 2 -1 1 920.94 906.20 8.92 o 3 -1 1 0.01 0.33 0.15 o 4 -1 1 18.70 19.69 0.60 o 5 -1 1 99.01 95.06 2.18 o 6 -1 1 34.39 30.00 1.44 o -6 0 1 15.17 14.16 1.08 o -5 0 1 43.64 42.76 1.05 o -4 0 1 35.61 36.48 0.83 o -3 0 1 0.11 0.08 0.16 o -2 0 1 785.28 833.91 13.92 o -1 0 1 9490.94 8744.38 36.15 o 0 0 1 82.56 -0.03 0.03 o 1 0 1 906.07 869.22 5.74 o 2 0 1 302.94 313.30 4.78 o 3 0 1 380.49 460.00 4.57 o 4 0 1 0.97 0.40 0.21 o 5 0 1 22.52 27.45 0.85 o 6 0 1 44.79 43.18 1.64 o -6 1 1 9.90 10.65 0.96 o -5 1 1 89.52 94.25 2.21 o -4 1 1 0.01 0.15 0.20 o -3 1 1 103.41 111.98 0.87 o -2 1 1 28.99 29.87 0.69 o -1 1 1 180.96 182.93 1.57 o 0 1 1 501.51 604.83 4.19 o 1 1 1 2224.94 2373.30 13.99 o 2 1 1 45.21 59.82 0.78 o 3 1 1 15.47 18.65 0.55 o 4 1 1 226.88 226.56 2.15 o 5 1 1 146.91 131.14 3.25 o 6 1 1 100.22 94.63 2.41 o -6 2 1 0.05 -0.37 0.37 o -5 2 1 5.12 3.51 0.62 o -4 2 1 186.56 202.51 3.40 o -3 2 1 153.93 148.88 2.90 o -2 2 1 3.73 4.50 0.21 o -1 2 1 164.41 149.48 0.85 o 0 2 1 21.49 31.15 3.57 o 1 2 1 1517.19 1635.69 8.38 o 2 2 1 0.64 4.09 0.36 o 3 2 1 199.72 204.81 1.86 o 4 2 1 27.48 19.85 0.70 o 5 2 1 36.06 30.72 0.95 o 6 2 1 33.62 33.23 1.08 o -6 3 1 10.97 11.69 1.02 o -5 3 1 14.30 13.88 0.99 o -4 3 1 11.40 16.01 0.62 o -3 3 1 464.15 461.13 2.94 o -2 3 1 37.67 26.43 0.37 o -1 3 1 14.88 16.47 0.30 o 0 3 1 9.71 7.80 0.37 o 1 3 1 3.34 2.03 0.14 o 2 3 1 334.34 374.44 3.07 o 3 3 1 22.81 27.35 0.72 o 4 3 1 536.06 488.36 3.71 o 5 3 1 6.70 5.13 0.74 o -6 4 1 0.51 0.96 0.57 o -5 4 1 28.42 28.86 1.30 o -4 4 1 77.58 79.19 3.27 o -3 4 1 178.27 177.87 1.78 o -2 4 1 4.74 5.37 0.24 o -1 4 1 8.72 11.66 0.30 o 0 4 1 1.95 1.32 0.14 o 1 4 1 52.19 47.95 1.67 o 2 4 1 282.17 276.05 3.44 o 3 4 1 14.23 10.59 0.82 o 4 4 1 2.14 1.76 0.54 o 5 4 1 38.64 40.99 1.76 o -6 5 1 0.24 0.28 0.51 o -5 5 1 36.46 36.79 1.02 o -4 5 1 14.51 13.93 0.65 o -3 5 1 90.56 97.48 1.42 o -2 5 1 0.88 0.96 0.22 o -1 5 1 22.80 22.99 0.58 o 0 5 1 42.92 39.74 1.64 o 1 5 1 68.97 64.96 1.45 o 2 5 1 80.75 75.67 1.87 o 3 5 1 111.78 105.56 2.41 o 4 5 1 1.23 1.22 0.48 o -5 6 1 18.19 18.72 0.81 o -4 6 1 17.02 15.58 0.69 o -3 6 1 3.26 4.08 0.62 o -2 6 1 47.70 51.23 1.53 o -1 6 1 205.35 188.34 2.84 o 0 6 1 29.94 31.75 0.81 o 1 6 1 13.29 14.35 0.62 o 2 6 1 16.12 17.30 1.05 o 3 6 1 2.09 1.25 0.45 o 4 6 1 12.19 12.26 1.08 o -5 7 1 18.48 20.11 1.25 o -4 7 1 2.24 2.29 0.62 o -3 7 1 20.52 21.47 1.19 o -2 7 1 10.28 9.57 0.85 o -1 7 1 0.50 0.85 0.45 o 0 7 1 52.45 50.75 3.15 o 1 7 1 82.87 81.86 1.41 o 2 7 1 8.61 9.23 0.88 o 3 7 1 24.73 26.28 1.42 o -4 8 1 5.86 7.65 0.93 o -3 8 1 0.12 -0.08 0.45 o -2 8 1 39.07 37.34 1.56 o -1 8 1 2.72 2.80 0.57 o 0 8 1 0.03 -0.11 0.37 o 1 8 1 17.09 14.84 1.05 o -1 9 1 0.14 0.20 0.45 o 0 -9 2 0.05 -0.28 0.45 o 1 -9 2 26.35 26.48 1.44 o 2 -9 2 9.88 9.17 0.99 o -2 -8 2 2.18 1.47 0.57 o 0 -8 2 47.19 48.05 1.70 o 1 -8 2 0.82 0.71 0.45 o 2 -8 2 45.13 42.35 1.70 o 3 -8 2 142.51 138.18 3.06 o 4 -8 2 39.16 38.75 1.73 o -3 -7 2 33.41 34.67 1.61 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2.30 o 5 -4 2 17.25 18.21 1.16 o 6 -4 2 0.00 -0.42 0.42 o -5 -3 2 0.05 -0.24 0.24 o -4 -3 2 23.09 24.16 1.60 o -3 -3 2 211.41 224.78 5.96 o -2 -3 2 210.81 216.71 2.03 o -1 -3 2 48.94 55.83 1.16 o 0 -3 2 70.27 78.84 1.14 o 1 -3 2 228.09 260.77 3.55 o 2 -3 2 133.09 142.53 1.93 o 3 -3 2 560.43 594.84 5.16 o 4 -3 2 134.41 136.56 2.47 o 5 -3 2 54.71 54.72 1.70 o 6 -3 2 47.24 43.52 1.73 o -6 -2 2 3.91 3.63 0.51 o -5 -2 2 88.55 78.35 1.46 o -4 -2 2 10.36 10.02 0.55 o -3 -2 2 8.58 9.13 0.48 o -2 -2 2 97.47 87.61 1.04 o -1 -2 2 75.62 63.60 0.89 o 0 -2 2 438.40 508.59 3.61 o 1 -2 2 826.61 804.70 4.03 o 2 -2 2 11.55 8.38 0.23 o 3 -2 2 151.79 172.18 2.74 o 4 -2 2 14.24 20.79 1.02 o 5 -2 2 43.10 44.17 1.50 o 6 -2 2 11.87 12.80 1.05 o -6 -1 2 1.63 0.65 0.45 o -5 -1 2 35.62 34.60 0.97 o -4 -1 2 79.66 72.64 1.32 o -3 -1 2 135.57 140.77 1.50 o -2 -1 2 37.35 42.35 0.70 o -1 -1 2 82.67 73.50 1.21 o 0 -1 2 1170.52 1127.55 7.28 o 1 -1 2 598.34 623.31 3.09 o 2 -1 2 12.39 10.98 0.32 o 3 -1 2 23.41 31.30 0.61 o 4 -1 2 14.50 11.83 0.49 o 5 -1 2 1.50 2.29 0.57 o 6 -1 2 325.32 311.45 4.64 o -6 0 2 0.11 0.06 0.45 o -5 0 2 0.15 0.12 0.25 o -4 0 2 106.66 108.73 1.42 o -3 0 2 311.90 339.20 2.38 o -2 0 2 244.13 258.02 2.40 o -1 0 2 1198.47 1140.98 48.76 o 0 0 2 1.00 5.32 0.25 o 1 0 2 439.88 469.62 3.37 o 2 0 2 18.82 30.50 0.54 o 3 0 2 167.88 199.23 1.69 o 4 0 2 51.19 55.80 0.99 o 5 0 2 110.66 107.64 1.57 o 6 0 2 3.47 5.15 0.74 o -6 1 2 48.62 54.68 1.90 o -5 1 2 31.43 32.55 1.36 o -4 1 2 2.64 2.33 0.28 o -3 1 2 155.36 160.21 4.20 o -2 1 2 537.96 600.22 12.77 o -1 1 2 709.68 685.69 21.43 o 0 1 2 663.86 817.55 8.73 o 1 1 2 190.85 224.74 1.47 o 2 1 2 103.92 111.33 1.14 o 3 1 2 34.63 43.77 0.82 o 4 1 2 384.91 346.71 6.29 o 5 1 2 121.60 112.60 1.65 o 6 1 2 26.60 29.99 1.44 o -6 2 2 3.31 1.93 0.57 o -5 2 2 8.11 10.39 0.91 o -4 2 2 83.72 92.14 1.21 o -3 2 2 8.23 8.86 0.30 o -2 2 2 219.57 210.20 3.67 o -1 2 2 135.82 115.44 3.35 o 0 2 2 263.25 281.40 6.43 o 1 2 2 701.64 725.43 3.78 o 2 2 2 351.10 349.02 1.80 o 3 2 2 72.03 73.33 1.09 o 4 2 2 58.22 50.59 1.03 o 5 2 2 71.21 68.24 1.35 o 6 2 2 9.61 10.08 0.99 o -6 3 2 0.58 1.27 0.54 o -5 3 2 84.07 78.44 2.07 o -4 3 2 194.68 212.71 2.69 o -3 3 2 273.47 263.55 3.21 o -2 3 2 43.03 43.60 0.52 o -1 3 2 165.31 169.89 1.74 o 0 3 2 188.55 216.33 3.26 o 1 3 2 56.75 66.50 0.90 o 2 3 2 95.34 94.98 0.88 o 3 3 2 509.71 487.97 3.26 o 4 3 2 22.67 23.79 1.16 o 5 3 2 2.60 3.11 0.65 o -6 4 2 8.75 9.03 0.93 o -5 4 2 196.24 216.78 3.58 o -4 4 2 33.39 32.34 0.87 o -3 4 2 8.77 8.51 0.48 o -2 4 2 36.26 30.45 0.48 o -1 4 2 241.40 232.48 1.37 o 0 4 2 103.31 109.63 3.75 o 1 4 2 279.48 295.31 5.47 o 2 4 2 12.88 13.04 0.54 o 3 4 2 15.56 13.91 0.93 o 4 4 2 30.05 30.39 1.36 o 5 4 2 17.77 19.23 1.25 o -6 5 2 50.47 53.55 1.95 o -5 5 2 2.53 2.88 0.45 o -4 5 2 92.73 89.20 1.42 o -3 5 2 192.67 196.04 1.96 o -2 5 2 34.03 33.40 1.16 o -1 5 2 5.53 6.51 0.38 o 0 5 2 241.18 231.28 5.09 o 1 5 2 78.17 73.67 3.06 o 2 5 2 23.61 24.87 1.16 o 3 5 2 8.42 8.16 0.79 o 4 5 2 1.39 1.70 0.54 o 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