#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011840.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_2011840_Fobs loop_ _publ_author_name 'Ramos Silva, M.' 'Paix\~ao, J. A.' 'Matos Beja, A.' 'Alte da Veiga, L.' _publ_section_title ; N-[Tris(hydroxymethyl)methyl]glycine (tricine) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 421 _journal_page_last 422 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.488 _cell_angle_gamma 90.000 _cell_length_a 6.2806 _cell_length_b 13.5616 _cell_length_c 9.6165 _exptl_crystal_F_000 383.94 _reflns_d_resolution_high 0.7117 _[local]_cod_data_source_file bj1011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TRICINE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0 0 922.43 942.46 2.76 o 4 0 0 296.46 308.33 2.41 o 6 0 0 45.79 36.77 0.85 o 8 0 0 86.76 94.79 1.38 o 1 1 0 1.33 0.02 0.64 o 2 1 0 206.71 209.71 1.48 o 3 1 0 120.78 119.22 1.13 o 4 1 0 23.58 24.95 0.60 o 5 1 0 1.13 -1.19 1.19 o 6 1 0 6.02 5.79 0.71 o 7 1 0 20.41 22.62 0.92 o 8 1 0 0.22 0.34 1.74 o 0 2 0 408.42 385.39 1.25 o 1 2 0 9171.49 9250.49 8.23 o 2 2 0 170.77 202.95 1.48 o 3 2 0 141.98 158.17 1.57 o 4 2 0 132.12 145.24 1.47 o 5 2 0 81.89 77.76 0.90 o 6 2 0 57.25 50.91 0.94 o 7 2 0 28.67 29.75 0.96 o 8 2 0 10.03 7.23 0.99 o 1 3 0 3414.39 3406.99 4.94 o 2 3 0 822.66 838.14 2.83 o 3 3 0 4.43 4.25 0.44 o 4 3 0 432.11 436.02 2.85 o 5 3 0 228.57 228.84 2.24 o 6 3 0 58.05 58.04 0.94 o 7 3 0 1.84 0.57 1.58 o 8 3 0 36.02 42.13 1.15 o 0 4 0 2515.09 2530.06 4.29 o 1 4 0 715.96 704.84 2.40 o 2 4 0 71.13 100.71 0.97 o 3 4 0 481.56 500.20 2.70 o 4 4 0 1.15 0.28 1.03 o 5 4 0 1.10 0.41 1.22 o 6 4 0 140.59 141.65 1.38 o 7 4 0 71.65 70.34 1.15 o 8 4 0 35.28 37.70 1.13 o 1 5 0 179.40 198.64 1.50 o 2 5 0 251.78 283.62 1.92 o 3 5 0 329.67 342.78 2.36 o 4 5 0 1726.61 1702.59 5.75 o 5 5 0 27.24 25.52 0.74 o 6 5 0 22.99 22.83 0.80 o 7 5 0 0.71 -0.09 1.56 o 8 5 0 29.54 31.12 1.10 o 0 6 0 5072.53 4965.39 7.53 o 1 6 0 3.36 0.96 0.37 o 2 6 0 666.24 684.92 3.02 o 3 6 0 570.59 544.17 3.05 o 4 6 0 11.10 10.54 0.62 o 5 6 0 22.73 20.79 0.74 o 6 6 0 57.61 60.63 0.99 o 7 6 0 15.35 16.88 0.90 o 1 7 0 204.55 218.67 1.80 o 2 7 0 396.17 400.45 2.51 o 3 7 0 470.37 495.56 3.04 o 4 7 0 13.16 11.80 0.62 o 5 7 0 67.16 69.36 0.92 o 6 7 0 118.01 125.93 1.24 o 7 7 0 8.06 5.47 0.87 o 0 8 0 274.90 255.05 1.99 o 1 8 0 0.03 0.44 0.80 o 2 8 0 97.05 105.75 1.04 o 3 8 0 174.85 165.50 1.64 o 4 8 0 856.27 857.32 4.53 o 5 8 0 145.93 142.87 1.40 o 6 8 0 6.85 6.15 0.78 o 7 8 0 23.10 21.04 0.96 o 1 9 0 28.02 28.51 0.55 o 2 9 0 52.28 51.33 0.67 o 3 9 0 63.33 70.29 0.80 o 4 9 0 15.28 10.17 0.67 o 5 9 0 3.58 3.67 0.69 o 6 9 0 1.49 0.85 0.78 o 7 9 0 27.40 28.73 1.03 o 0 10 0 400.92 408.11 2.81 o 1 10 0 72.96 75.32 0.76 o 2 10 0 95.32 87.80 0.87 o 3 10 0 526.56 526.16 3.57 o 4 10 0 7.65 10.68 0.64 o 5 10 0 7.71 7.51 0.71 o 6 10 0 213.28 219.49 2.26 o 7 10 0 11.98 12.97 0.94 o 1 11 0 11.19 11.41 0.55 o 2 11 0 31.70 33.47 0.71 o 3 11 0 60.12 57.40 0.83 o 4 11 0 48.30 50.69 0.87 o 5 11 0 18.18 19.18 0.83 o 6 11 0 70.31 74.31 1.22 o 0 12 0 229.60 217.72 2.17 o 1 12 0 302.73 289.61 2.82 o 2 12 0 13.37 12.10 0.62 o 3 12 0 19.40 20.90 0.71 o 4 12 0 15.84 18.01 0.76 o 5 12 0 84.14 89.64 1.20 o 6 12 0 2.95 3.08 0.83 o 1 13 0 26.72 23.02 0.76 o 2 13 0 8.96 8.38 0.64 o 3 13 0 0.01 0.23 1.22 o 4 13 0 7.52 7.19 0.78 o 5 13 0 81.06 82.25 1.20 o 6 13 0 4.01 3.17 0.85 o 0 14 0 11.41 14.05 0.67 o 1 14 0 11.03 13.11 0.69 o 2 14 0 38.40 39.29 0.85 o 3 14 0 6.36 6.82 0.73 o 4 14 0 178.37 182.35 1.80 o 5 14 0 2.97 3.38 0.83 o 1 15 0 4.32 5.63 0.67 o 2 15 0 64.68 70.98 1.03 o 3 15 0 43.44 43.52 1.01 o 4 15 0 160.51 165.28 1.66 o 5 15 0 4.32 2.30 0.85 o 0 16 0 5.06 5.07 0.73 o 1 16 0 16.63 17.25 0.80 o 2 16 0 10.47 10.38 0.76 o 3 16 0 48.28 47.77 1.06 o 4 16 0 12.39 11.64 0.94 o 1 17 0 0.43 -0.55 1.42 o 2 17 0 7.12 6.43 0.83 o 3 17 0 190.13 203.78 2.05 o 0 18 0 1.37 1.22 1.47 o 1 18 0 3.27 -0.85 0.85 o 2 18 0 88.84 87.96 1.31 o -7 0 1 124.27 122.40 1.31 o -5 0 1 147.86 161.73 1.61 o -3 0 1 128.82 110.06 1.06 o -1 0 1 1103.01 960.16 2.06 o 1 0 1 920.65 812.16 2.13 o 3 0 1 1855.33 1972.12 5.08 o 5 0 1 628.78 613.37 3.84 o 7 0 1 62.07 55.64 1.10 o -8 1 1 69.49 66.65 1.24 o -7 1 1 31.90 30.74 0.96 o -6 1 1 51.26 50.33 0.92 o -5 1 1 1.33 0.62 1.17 o -4 1 1 436.09 444.32 2.76 o -3 1 1 142.58 160.00 1.55 o -2 1 1 4553.56 5048.88 6.58 o -1 1 1 44.54 38.62 0.39 o 1 1 1 86.79 81.82 0.81 o 2 1 1 253.90 273.20 1.70 o 3 1 1 1084.31 1147.78 3.87 o 4 1 1 182.06 198.06 1.94 o 5 1 1 338.73 324.39 2.91 o 6 1 1 0.39 0.76 1.29 o 7 1 1 34.27 37.10 0.99 o 8 1 1 11.78 12.84 1.03 o -8 2 1 6.86 5.92 0.94 o -7 2 1 13.01 14.72 0.87 o -6 2 1 513.08 519.33 3.89 o -5 2 1 131.42 126.42 1.29 o -4 2 1 311.42 332.61 2.45 o -3 2 1 169.78 174.26 1.62 o -2 2 1 1544.81 1635.90 3.70 o -1 2 1 575.44 619.42 1.87 o 0 2 1 285.94 238.13 1.14 o 1 2 1 61.87 63.81 0.65 o 2 2 1 3132.24 3005.08 5.51 o 3 2 1 12.03 11.53 0.46 o 4 2 1 919.26 890.65 4.06 o 5 2 1 4.21 5.28 0.64 o 6 2 1 9.45 6.98 0.71 o 7 2 1 0.15 0.46 1.52 o 8 2 1 184.18 191.97 1.93 o -8 3 1 16.60 18.12 1.03 o -7 3 1 5.45 6.77 0.85 o -6 3 1 31.21 28.00 0.83 o -5 3 1 17.90 16.06 0.67 o -4 3 1 210.67 223.85 2.15 o -3 3 1 3.74 2.71 0.44 o -2 3 1 2090.73 2251.49 4.58 o -1 3 1 5149.42 5356.25 6.39 o 0 3 1 496.25 479.78 11.04 o 1 3 1 812.28 784.37 2.44 o 2 3 1 384.47 339.70 1.96 o 3 3 1 0.24 2.04 0.44 o 4 3 1 394.45 401.17 2.87 o 5 3 1 188.79 193.23 1.96 o 6 3 1 38.45 42.48 0.87 o 7 3 1 22.59 24.53 0.94 o 8 3 1 0.02 -1.81 1.81 o -8 4 1 1.05 0.37 1.72 o -7 4 1 44.19 44.76 1.03 o -6 4 1 43.24 42.81 0.90 o -5 4 1 138.50 141.69 1.43 o -4 4 1 109.63 116.04 1.15 o -3 4 1 248.93 255.27 1.97 o -2 4 1 1591.72 1692.52 4.20 o -1 4 1 86.88 82.17 0.81 o 0 4 1 47.07 63.43 0.46 o 1 4 1 1178.22 1153.95 3.19 o 2 4 1 216.61 222.38 1.71 o 3 4 1 144.94 158.97 1.52 o 4 4 1 16.01 15.94 0.60 o 5 4 1 86.99 85.26 0.97 o 6 4 1 0.82 1.26 1.35 o 7 4 1 107.64 110.94 1.33 o -8 5 1 47.50 46.69 1.17 o -7 5 1 54.34 51.36 1.08 o -6 5 1 7.03 6.73 0.73 o -5 5 1 1261.45 1295.44 5.56 o -4 5 1 199.53 192.99 1.98 o -3 5 1 74.36 82.05 0.83 o -2 5 1 3044.65 3127.00 6.11 o -1 5 1 3029.15 3082.61 5.54 o 0 5 1 604.56 596.41 9.61 o 1 5 1 67.30 75.74 0.76 o 2 5 1 80.98 84.90 0.85 o 3 5 1 4.86 4.91 0.46 o 4 5 1 70.58 68.44 0.80 o 5 5 1 856.95 851.18 4.74 o 6 5 1 2.48 2.34 0.71 o 7 5 1 67.42 71.23 1.20 o -8 6 1 33.05 33.91 1.10 o -7 6 1 42.28 40.48 1.01 o -6 6 1 33.79 34.58 0.87 o -5 6 1 4.66 3.58 0.64 o -4 6 1 108.02 101.85 1.01 o -3 6 1 72.24 78.15 0.78 o -2 6 1 21.52 25.00 0.48 o -1 6 1 1768.51 1835.87 4.54 o 0 6 1 1210.66 1221.94 18.09 o 1 6 1 72.10 61.57 0.60 o 2 6 1 12.49 18.33 0.46 o 3 6 1 53.29 57.06 0.67 o 4 6 1 632.58 641.07 3.79 o 5 6 1 0.33 -0.05 1.24 o 6 6 1 17.47 17.52 0.83 o 7 6 1 7.01 8.24 0.90 o -7 7 1 0.31 0.85 1.56 o -6 7 1 35.21 37.24 0.92 o -5 7 1 5.54 5.24 0.67 o -4 7 1 619.66 618.25 3.70 o -3 7 1 0.30 0.92 0.48 o -2 7 1 75.45 77.75 0.78 o -1 7 1 1.82 1.31 0.39 o 0 7 1 0.24 -0.54 0.54 o 1 7 1 110.12 119.62 1.24 o 2 7 1 181.05 171.86 1.68 o 3 7 1 12.94 13.09 0.55 o 4 7 1 752.21 744.96 4.20 o 5 7 1 146.37 146.37 1.43 o 6 7 1 163.06 168.52 1.70 o 7 7 1 6.68 5.90 0.87 o -7 8 1 54.32 53.22 1.10 o -6 8 1 1.35 0.00 1.45 o -5 8 1 65.94 67.95 0.94 o -4 8 1 10.86 9.23 0.62 o -3 8 1 6.73 8.20 0.53 o -2 8 1 128.85 149.77 1.50 o -1 8 1 86.85 87.40 0.87 o 0 8 1 1907.07 1946.20 44.77 o 1 8 1 854.71 856.70 3.64 o 2 8 1 279.44 267.69 2.27 o 3 8 1 0.11 0.94 0.99 o 4 8 1 259.52 257.97 2.56 o 5 8 1 50.12 54.35 0.92 o 6 8 1 68.81 71.00 1.10 o 7 8 1 6.59 7.53 0.87 o -7 9 1 4.43 3.95 0.87 o -6 9 1 11.62 11.07 0.80 o -5 9 1 55.46 56.79 0.92 o -4 9 1 3.72 5.35 0.60 o -3 9 1 86.94 91.30 0.92 o -2 9 1 125.23 129.80 1.31 o -1 9 1 879.34 876.24 3.85 o 0 9 1 121.33 116.78 1.34 o 1 9 1 479.17 439.68 2.84 o 2 9 1 486.64 493.34 3.16 o 3 9 1 316.33 307.16 2.80 o 4 9 1 34.99 33.59 0.76 o 5 9 1 0.91 -0.11 1.33 o 6 9 1 28.35 29.24 0.92 o 7 9 1 11.89 11.87 0.94 o -7 10 1 0.10 -1.22 1.63 o -6 10 1 15.29 16.47 0.87 o -5 10 1 141.06 142.31 1.40 o -4 10 1 0.05 0.96 1.15 o -3 10 1 35.95 28.08 0.67 o -2 10 1 24.29 23.52 0.60 o -1 10 1 364.69 383.50 2.78 o 0 10 1 24.70 22.90 1.14 o 1 10 1 594.39 584.66 3.44 o 2 10 1 201.88 197.54 1.91 o 3 10 1 359.74 340.33 3.03 o 4 10 1 18.45 18.21 0.71 o 5 10 1 12.20 13.00 0.76 o 6 10 1 5.29 4.13 0.83 o -7 11 1 5.28 11.87 0.96 o -6 11 1 2.67 2.94 0.80 o -5 11 1 49.78 45.94 0.94 o -4 11 1 9.95 11.48 0.67 o -3 11 1 10.11 6.59 0.60 o -2 11 1 163.29 158.39 1.61 o -1 11 1 2.96 3.15 0.51 o 0 11 1 11.82 11.96 0.40 o 1 11 1 289.94 269.22 2.59 o 2 11 1 0.03 -0.55 0.55 o 3 11 1 73.20 72.08 0.92 o 4 11 1 17.64 17.00 0.73 o 5 11 1 14.13 14.90 0.80 o 6 11 1 23.54 20.74 0.92 o -6 12 1 3.77 3.19 0.83 o -5 12 1 0.30 -0.60 1.42 o -4 12 1 21.60 25.59 0.78 o -3 12 1 61.78 62.89 0.90 o -2 12 1 80.09 71.82 0.87 o -1 12 1 6.08 8.66 0.60 o 0 12 1 389.27 388.25 3.07 o 1 12 1 322.81 320.05 2.93 o 2 12 1 234.16 218.54 2.10 o 3 12 1 51.25 47.11 0.85 o 4 12 1 40.61 40.25 0.87 o 5 12 1 0.40 0.80 1.40 o 6 12 1 3.07 4.36 0.85 o -6 13 1 5.91 5.63 0.87 o -5 13 1 48.30 51.77 1.06 o -4 13 1 0.69 1.54 0.71 o -3 13 1 155.55 151.92 1.50 o -2 13 1 0.26 0.28 0.60 o -1 13 1 129.32 125.72 1.27 o 0 13 1 4.70 2.57 0.43 o 1 13 1 142.06 130.55 1.31 o 2 13 1 242.54 238.91 2.42 o 3 13 1 7.22 7.05 0.67 o 4 13 1 31.37 30.46 0.90 o 5 13 1 0.00 -0.21 1.49 o -5 14 1 75.99 73.67 1.20 o -4 14 1 6.52 5.51 0.78 o -3 14 1 12.91 12.13 0.76 o -2 14 1 21.43 25.15 0.76 o -1 14 1 15.03 13.44 0.69 o 0 14 1 35.35 31.97 0.55 o 1 14 1 49.13 45.29 0.85 o 2 14 1 64.49 65.95 0.97 o 3 14 1 1.30 1.31 0.69 o 4 14 1 0.16 -1.49 1.49 o 5 14 1 3.19 2.25 0.85 o -5 15 1 6.55 5.58 0.87 o -4 15 1 1.24 -0.85 1.52 o -3 15 1 24.10 25.79 0.87 o -2 15 1 10.88 8.84 0.73 o -1 15 1 105.95 111.85 1.15 o 0 15 1 7.16 8.25 0.49 o 1 15 1 118.04 117.72 1.24 o 2 15 1 8.51 8.43 0.76 o 3 15 1 30.52 28.69 0.92 o 4 15 1 8.35 9.44 0.85 o -4 16 1 140.53 140.92 1.50 o -3 16 1 13.25 17.18 0.87 o -2 16 1 10.05 8.13 0.78 o -1 16 1 16.71 15.50 0.80 o 0 16 1 25.96 24.41 1.71 o 1 16 1 1.61 0.41 1.40 o 2 16 1 47.07 46.32 1.01 o 3 16 1 1.42 3.72 0.80 o 4 16 1 9.06 8.47 0.90 o -3 17 1 11.39 12.24 0.90 o -2 17 1 39.49 38.83 0.99 o -1 17 1 2.03 -0.90 1.42 o 0 17 1 0.65 -0.98 0.98 o 1 17 1 1.56 2.27 0.76 o 2 17 1 10.64 9.37 0.87 o 3 17 1 7.17 9.80 0.85 o -2 18 1 15.14 16.60 0.92 o -1 18 1 0.97 -0.39 0.78 o 0 18 1 9.28 9.57 0.59 o 1 18 1 6.29 4.34 0.83 o 2 18 1 2.77 -0.37 0.87 o -8 0 2 23.64 22.19 1.06 o -6 0 2 62.17 72.94 0.99 o -4 0 2 371.86 397.65 2.64 o -2 0 2 612.31 549.08 2.18 o 0 0 2 5343.87 4831.54 14.76 o 2 0 2 870.32 839.35 2.99 o 4 0 2 554.29 554.37 3.35 o 6 0 2 51.95 46.77 0.92 o -8 1 2 25.05 25.89 1.06 o -7 1 2 83.52 79.90 1.15 o -6 1 2 372.76 363.02 3.31 o -5 1 2 2.00 3.12 0.62 o -4 1 2 499.03 534.39 3.00 o -3 1 2 923.65 959.86 3.37 o -2 1 2 442.85 477.89 2.06 o -1 1 2 4036.40 3866.26 5.05 o 0 1 2 290.34 261.68 3.78 o 1 1 2 407.69 387.24 1.81 o 2 1 2 3474.63 3558.64 6.33 o 3 1 2 1736.89 1790.13 5.16 o 4 1 2 0.03 0.92 1.01 o 5 1 2 9.72 6.77 0.64 o 6 1 2 45.49 52.48 0.99 o 7 1 2 1.89 1.93 0.83 o -8 2 2 6.77 5.10 0.96 o -7 2 2 10.11 10.01 0.85 o -6 2 2 26.90 26.58 0.83 o -5 2 2 0.51 1.35 0.60 o -4 2 2 95.27 98.96 0.97 o -3 2 2 357.84 355.11 2.16 o -2 2 2 31.26 33.89 0.46 o -1 2 2 1081.60 1137.48 2.74 o 0 2 2 0.96 2.30 0.39 o 1 2 2 2045.58 1866.17 3.93 o 2 2 2 140.91 135.36 1.32 o 3 2 2 21.00 24.88 0.53 o 4 2 2 56.37 63.04 0.76 o 5 2 2 43.99 50.67 0.83 o 6 2 2 0.25 0.09 1.35 o 7 2 2 23.30 25.01 0.99 o -8 3 2 26.43 26.21 1.06 o -7 3 2 65.62 70.24 1.13 o -6 3 2 145.87 153.75 1.52 o -5 3 2 15.27 15.11 0.67 o -4 3 2 177.15 176.40 1.75 o -3 3 2 9.86 8.06 0.44 o -2 3 2 3699.28 4006.23 6.38 o -1 3 2 141.75 111.98 1.09 o 0 3 2 2221.74 2198.09 183.49 o 1 3 2 144.89 177.15 1.41 o 2 3 2 1450.39 1446.82 4.15 o 3 3 2 226.94 248.20 2.13 o 4 3 2 0.63 1.58 0.53 o 5 3 2 84.99 85.83 0.97 o 6 3 2 3.16 3.19 0.71 o 7 3 2 6.44 7.26 0.87 o -8 4 2 0.80 -1.77 1.77 o -7 4 2 22.44 20.05 0.92 o -6 4 2 110.40 111.49 1.15 o -5 4 2 23.45 24.46 0.71 o -4 4 2 310.88 324.79 2.52 o -3 4 2 150.70 182.98 1.75 o -2 4 2 4861.11 5392.43 7.90 o -1 4 2 157.85 154.31 1.34 o 0 4 2 1327.98 1278.85 51.31 o 1 4 2 243.99 238.35 1.65 o 2 4 2 1061.74 1114.15 3.78 o 3 4 2 8.53 6.68 0.48 o 4 4 2 178.50 168.64 1.73 o 5 4 2 0.35 -1.22 1.22 o 6 4 2 0.41 0.92 0.69 o 7 4 2 43.48 46.87 1.10 o -8 5 2 2.25 3.47 0.92 o -7 5 2 0.16 0.87 0.80 o -6 5 2 235.35 234.91 2.33 o -5 5 2 0.10 -0.11 1.19 o -4 5 2 99.13 101.06 1.06 o -3 5 2 778.52 836.47 3.52 o -2 5 2 1053.75 1149.23 3.71 o -1 5 2 531.43 549.21 2.41 o 0 5 2 11.12 17.86 0.29 o 1 5 2 14.95 8.27 0.39 o 2 5 2 14.32 12.33 0.44 o 3 5 2 292.32 283.20 2.36 o 4 5 2 178.89 168.55 1.71 o 5 5 2 0.57 0.48 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