#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:26:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181167 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224680.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_2224680_Fobs loop_ _publ_author_name '\"Ozdemir Tar\?i, Gonca' 'Tanak, Hasan' 'Macit, Mustafa' 'Er\,sahin, Ferda' 'Is\?ik, \,Samil' _publ_section_title ; (E)-4-Methyl-2-{[tris(hydroxymethyl)methyl]iminiomethyl}phenolate ; _journal_coeditor_code IM2160 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o85 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.584 _cell_angle_beta 77.192 _cell_angle_gamma 79.215 _cell_length_a 6.7501 _cell_length_b 8.5036 _cell_length_c 11.1290 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.8110 _cod_data_source_file im2160Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' samf36 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 57.59 _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 0 567.56 535.73 9.29 o 2 0 0 110.15 96.79 0.82 o 3 0 0 1.42 0.55 0.42 o 4 0 0 81.39 93.17 1.71 o 5 0 0 117.06 128.76 0.97 o 6 0 0 67.52 72.52 1.00 o 7 0 0 2.23 2.52 0.53 o -7 1 0 32.08 31.18 0.65 o -6 1 0 0.30 0.64 0.48 o -5 1 0 166.47 169.14 1.45 o -4 1 0 95.74 92.75 2.02 o -3 1 0 244.69 238.94 2.19 o -2 1 0 258.41 283.97 1.62 o -1 1 0 2404.18 2556.08 27.06 o 0 1 0 50.40 63.90 0.95 o 1 1 0 1160.75 1119.35 8.29 o 2 1 0 18.16 12.80 0.54 o 3 1 0 558.03 578.77 2.96 o 4 1 0 4.12 3.97 0.47 o 5 1 0 36.84 33.86 0.99 o 6 1 0 0.00 0.04 0.51 o 7 1 0 2.33 2.31 0.56 o 8 1 0 4.57 4.19 0.69 o -7 2 0 0.08 0.01 0.47 o -6 2 0 205.09 221.80 1.39 o -5 2 0 137.81 136.80 1.85 o -4 2 0 87.03 78.31 1.20 o -3 2 0 152.81 157.41 2.76 o -2 2 0 283.35 283.48 1.43 o 1 2 0 571.93 547.76 4.15 o 2 2 0 389.94 396.51 2.56 o 3 2 0 19.13 19.52 0.48 o 4 2 0 1.96 3.65 0.40 o 5 2 0 129.97 125.69 1.18 o 6 2 0 55.66 63.13 0.75 o 7 2 0 44.19 44.19 0.77 o 8 2 0 0.64 0.94 0.73 o -7 3 0 53.64 52.54 0.62 o -6 3 0 3.00 3.00 0.43 o -5 3 0 42.83 43.15 0.83 o -4 3 0 0.04 0.03 0.39 o -3 3 0 10.96 13.58 0.39 o -2 3 0 615.62 622.73 7.95 o -1 3 0 2117.34 2210.34 19.97 o 0 3 0 657.00 668.03 3.07 o 1 3 0 0.41 0.05 0.36 o 2 3 0 33.51 36.08 0.56 o 3 3 0 122.64 117.44 1.04 o 4 3 0 5.42 5.07 0.44 o 5 3 0 19.02 19.77 0.50 o 6 3 0 2.12 3.39 0.44 o 7 3 0 10.99 11.00 0.61 o 8 3 0 5.19 5.96 0.75 o -6 4 0 10.71 10.89 0.48 o -5 4 0 48.23 50.03 1.80 o -4 4 0 0.66 0.68 0.39 o -3 4 0 58.67 48.54 0.60 o -2 4 0 114.45 125.34 2.09 o -1 4 0 948.15 937.56 10.87 o 0 4 0 142.65 160.97 1.67 o 1 4 0 297.91 337.17 2.14 o 2 4 0 3.79 2.39 0.39 o 3 4 0 1.21 1.44 0.36 o 4 4 0 68.59 67.05 0.66 o 5 4 0 4.42 3.80 0.46 o 6 4 0 132.74 131.22 1.51 o 7 4 0 1.83 2.17 0.58 o -6 5 0 17.60 17.13 0.48 o -5 5 0 27.31 26.68 1.14 o -4 5 0 2.71 3.23 0.34 o -3 5 0 0.97 0.91 0.47 o -2 5 0 412.45 420.16 5.94 o -1 5 0 314.67 324.58 1.41 o 0 5 0 63.48 57.40 0.54 o 1 5 0 35.01 39.56 0.49 o 2 5 0 68.25 72.04 0.57 o 3 5 0 31.56 36.00 0.51 o 4 5 0 177.94 172.85 1.23 o 5 5 0 24.11 23.33 0.63 o 6 5 0 3.77 4.33 0.52 o 7 5 0 0.62 0.61 0.55 o -5 6 0 0.01 0.62 0.46 o -4 6 0 10.45 10.09 0.39 o -3 6 0 0.05 0.68 0.41 o -2 6 0 0.38 0.33 0.41 o -1 6 0 107.22 106.14 1.60 o 0 6 0 142.92 144.62 3.33 o 1 6 0 39.12 40.65 0.84 o 2 6 0 0.30 0.46 0.38 o 3 6 0 0.36 0.89 0.40 o 4 6 0 1.23 0.95 0.41 o 5 6 0 2.94 2.96 0.48 o 6 6 0 8.16 9.50 0.51 o 7 6 0 34.26 35.39 0.69 o -4 7 0 1.14 1.50 0.38 o -3 7 0 4.10 5.77 0.40 o -2 7 0 7.58 8.29 0.45 o -1 7 0 179.51 181.55 2.24 o 0 7 0 198.06 204.34 3.36 o 1 7 0 1.44 1.68 0.47 o 2 7 0 0.20 0.22 0.36 o 3 7 0 72.72 62.25 0.52 o 4 7 0 38.04 37.89 0.53 o 5 7 0 3.41 4.73 0.47 o 6 7 0 0.60 1.08 0.52 o -4 8 0 0.44 0.54 0.41 o -3 8 0 21.81 22.06 0.59 o -2 8 0 0.75 1.56 0.47 o -1 8 0 10.05 8.08 0.45 o 0 8 0 1.58 1.50 0.44 o 1 8 0 40.85 39.17 0.60 o 2 8 0 7.55 6.69 0.39 o 3 8 0 23.56 24.53 0.49 o 4 8 0 6.77 6.63 0.47 o 5 8 0 4.75 3.52 0.50 o 6 8 0 19.07 20.50 0.66 o -2 9 0 34.25 30.39 0.99 o -1 9 0 20.01 19.72 0.58 o 0 9 0 0.60 0.52 0.41 o 1 9 0 58.52 60.22 1.29 o 2 9 0 0.11 1.12 0.51 o 3 9 0 11.87 12.62 0.57 o 4 9 0 6.56 7.51 0.50 o 5 9 0 10.65 11.61 0.54 o 0 10 0 0.03 0.74 0.65 o 1 10 0 9.24 10.38 0.59 o 2 10 0 1.85 2.23 0.41 o 3 10 0 2.63 2.42 0.58 o -3 -10 1 23.53 21.85 0.48 o -2 -10 1 2.36 1.89 0.58 o -1 -10 1 6.98 8.74 0.63 o 0 -10 1 1.58 1.84 0.50 o -5 -9 1 1.56 2.10 0.52 o -4 -9 1 2.43 1.90 0.44 o -3 -9 1 34.27 34.65 0.69 o -2 -9 1 0.02 0.14 0.40 o -1 -9 1 16.58 17.98 0.56 o 0 -9 1 9.38 9.88 0.54 o 1 -9 1 1.20 0.52 0.54 o 2 -9 1 17.97 18.60 0.96 o -6 -8 1 17.47 18.25 0.60 o -5 -8 1 8.09 8.68 0.49 o -4 -8 1 119.14 113.58 2.14 o -3 -8 1 15.84 16.44 0.46 o -2 -8 1 15.42 13.59 0.39 o -1 -8 1 16.80 15.29 0.41 o 0 -8 1 21.35 24.10 0.73 o 1 -8 1 0.31 0.81 0.44 o 2 -8 1 96.67 88.44 2.73 o 3 -8 1 15.64 15.38 0.75 o 4 -8 1 0.40 0.55 0.41 o -6 -7 1 6.34 6.24 0.55 o -5 -7 1 30.98 31.49 1.10 o -4 -7 1 116.28 118.00 1.07 o -3 -7 1 66.33 60.59 0.72 o -2 -7 1 13.34 13.40 0.43 o -1 -7 1 9.23 8.22 0.44 o 0 -7 1 7.61 8.41 0.48 o 1 -7 1 469.77 466.64 16.03 o 2 -7 1 26.10 26.79 0.46 o 3 -7 1 45.38 42.06 0.67 o 4 -7 1 4.20 4.85 0.48 o 5 -7 1 4.74 4.44 0.46 o -7 -6 1 2.74 2.14 0.56 o -6 -6 1 10.92 12.95 0.55 o -5 -6 1 49.08 49.81 0.58 o -4 -6 1 400.32 399.90 3.04 o -3 -6 1 0.00 0.00 0.40 o -2 -6 1 22.73 23.52 0.42 o -1 -6 1 230.25 228.87 1.84 o 0 -6 1 314.42 294.25 4.14 o 1 -6 1 14.40 15.62 1.51 o 2 -6 1 303.85 289.05 0.90 o 3 -6 1 4.86 5.93 0.66 o 4 -6 1 19.68 18.16 0.67 o 5 -6 1 0.00 0.11 0.33 o -7 -5 1 0.45 1.05 0.54 o -6 -5 1 0.65 0.98 0.48 o -5 -5 1 660.20 683.53 2.88 o -4 -5 1 29.36 26.96 0.49 o -3 -5 1 4.22 4.37 0.50 o -2 -5 1 103.43 111.66 1.20 o -1 -5 1 38.46 41.69 0.51 o 0 -5 1 169.41 169.98 0.78 o 1 -5 1 666.91 652.63 3.58 o 2 -5 1 26.77 30.11 0.62 o 3 -5 1 13.57 9.86 0.39 o 4 -5 1 8.80 9.30 0.49 o 5 -5 1 8.51 10.28 0.53 o 6 -5 1 1.82 1.58 0.44 o -7 -4 1 3.14 3.48 0.57 o -6 -4 1 60.25 58.08 0.68 o -5 -4 1 162.82 157.46 1.52 o -4 -4 1 1004.32 977.97 7.78 o -3 -4 1 2.66 1.26 0.39 o -2 -4 1 162.92 172.21 0.85 o -1 -4 1 132.48 143.11 0.85 o 0 -4 1 97.19 86.98 0.56 o 1 -4 1 1066.79 1050.57 5.80 o 2 -4 1 382.87 398.11 5.26 o 3 -4 1 18.20 15.48 0.44 o 4 -4 1 22.22 22.37 0.84 o 5 -4 1 7.53 7.17 0.43 o 6 -4 1 10.49 9.93 0.44 o -7 -3 1 5.98 5.65 0.63 o -6 -3 1 90.55 83.00 0.76 o -5 -3 1 245.95 249.78 2.82 o -4 -3 1 0.17 0.95 0.42 o -3 -3 1 19.95 26.73 0.63 o -2 -3 1 0.01 0.29 0.39 o -1 -3 1 938.46 940.31 4.92 o 0 -3 1 544.90 535.33 2.13 o 1 -3 1 1136.05 1182.45 4.33 o 2 -3 1 512.64 534.29 1.35 o 3 -3 1 0.36 0.95 0.37 o 4 -3 1 19.85 18.67 0.51 o 5 -3 1 2.37 2.58 0.36 o 6 -3 1 3.63 3.61 0.39 o 7 -3 1 19.39 20.66 0.85 o -7 -2 1 47.20 46.29 0.81 o -6 -2 1 62.94 67.28 0.67 o -5 -2 1 459.34 455.96 4.82 o -4 -2 1 18.74 18.77 0.49 o -3 -2 1 25.34 24.79 0.53 o -2 -2 1 69.96 65.56 0.69 o -1 -2 1 1558.99 1444.27 10.02 o 0 -2 1 317.72 322.73 1.25 o 1 -2 1 1940.77 2052.28 17.18 o 2 -2 1 185.46 188.37 2.74 o 3 -2 1 72.63 68.58 2.46 o 4 -2 1 0.03 0.14 0.36 o 5 -2 1 401.03 389.38 1.78 o 6 -2 1 0.16 0.34 0.42 o 7 -2 1 33.52 33.36 1.04 o -7 -1 1 1.98 2.79 0.61 o -6 -1 1 345.13 351.05 2.74 o -5 -1 1 184.86 174.75 1.89 o -4 -1 1 29.08 36.22 0.53 o -3 -1 1 178.33 175.55 1.07 o -2 -1 1 8.51 7.49 0.45 o -1 -1 1 779.65 779.71 5.50 o 0 -1 1 305.32 311.89 2.04 o 1 -1 1 2344.95 2450.47 28.43 o 2 -1 1 158.23 150.67 1.20 o 3 -1 1 389.47 375.29 2.48 o 4 -1 1 89.90 90.84 0.70 o 5 -1 1 16.97 15.83 0.39 o 6 -1 1 5.74 5.11 0.43 o 7 -1 1 3.61 4.06 0.46 o -7 0 1 19.96 20.47 0.68 o -6 0 1 0.13 0.46 0.53 o -5 0 1 19.59 19.09 0.54 o -4 0 1 14.55 12.62 0.43 o -3 0 1 0.17 0.24 0.32 o -2 0 1 135.59 144.98 1.42 o -1 0 1 156.39 160.04 1.44 o 0 0 1 2118.19 2202.64 32.95 o 1 0 1 509.17 537.08 2.30 o 2 0 1 275.02 252.00 2.20 o 3 0 1 144.39 165.78 3.41 o 4 0 1 96.93 97.29 1.10 o 5 0 1 0.00 0.30 0.43 o 6 0 1 109.43 108.50 0.97 o 7 0 1 44.10 43.13 0.74 o 8 0 1 1.09 1.26 0.51 o -7 1 1 0.47 0.19 0.57 o -6 1 1 186.51 190.40 2.89 o -5 1 1 248.89 253.82 4.99 o -4 1 1 5.72 4.34 0.39 o -3 1 1 35.23 37.77 0.59 o -2 1 1 2.07 5.20 0.40 o -1 1 1 12.51 8.83 0.48 o 0 1 1 262.61 267.19 2.52 o 1 1 1 402.32 341.01 2.20 o 2 1 1 304.72 312.52 1.98 o 3 1 1 535.68 542.86 1.81 o 4 1 1 126.48 140.38 1.35 o 5 1 1 49.05 47.61 1.55 o 6 1 1 21.05 21.38 0.58 o 7 1 1 4.67 4.02 0.48 o 8 1 1 54.81 61.22 0.74 o -7 2 1 1.82 1.64 0.60 o -6 2 1 12.07 12.42 0.48 o -5 2 1 1.43 1.89 0.46 o -4 2 1 21.14 15.75 2.04 o -3 2 1 208.65 199.26 2.41 o -2 2 1 550.40 557.89 3.99 o -1 2 1 400.77 443.14 4.69 o 0 2 1 0.73 3.06 0.67 o 1 2 1 4.81 3.53 0.49 o 2 2 1 1355.30 1301.61 16.59 o 3 2 1 215.63 229.03 1.51 o 4 2 1 20.64 23.10 0.49 o 5 2 1 26.34 26.34 0.61 o 6 2 1 187.02 174.94 1.81 o 7 2 1 10.20 12.49 0.57 o 8 2 1 0.04 -0.14 0.52 o -7 3 1 0.21 -0.07 0.51 o -6 3 1 15.66 15.88 0.49 o -5 3 1 90.70 94.22 4.87 o -4 3 1 137.42 135.31 1.35 o -3 3 1 0.05 0.12 0.38 o -2 3 1 16.19 17.61 0.45 o -1 3 1 649.82 606.62 1.90 o 0 3 1 2277.94 2234.79 43.04 o 1 3 1 0.90 0.77 0.42 o 2 3 1 276.94 297.88 2.77 o 3 3 1 443.64 431.03 2.73 o 4 3 1 0.77 1.37 0.42 o 5 3 1 164.03 169.29 0.93 o 6 3 1 0.55 0.73 0.54 o 7 3 1 0.63 0.53 0.70 o 8 3 1 18.96 19.70 0.67 o -6 4 1 2.91 2.79 0.48 o -5 4 1 9.38 8.81 0.45 o -4 4 1 45.45 44.17 0.58 o -3 4 1 15.30 14.10 0.42 o -2 4 1 271.21 266.47 2.30 o -1 4 1 1.64 1.43 0.39 o 0 4 1 282.36 267.03 3.78 o 1 4 1 947.78 937.73 1.88 o 2 4 1 119.98 128.95 0.79 o 3 4 1 3.88 4.94 0.40 o 4 4 1 0.03 0.03 0.42 o 5 4 1 125.43 122.40 0.82 o 6 4 1 0.11 0.44 0.45 o 7 4 1 49.66 53.39 0.79 o 8 4 1 0.32 0.41 0.65 o -6 5 1 32.84 29.24 1.57 o -5 5 1 0.02 0.15 0.37 o -4 5 1 2.48 1.40 0.38 o -3 5 1 3.16 3.72 0.37 o -2 5 1 294.74 291.48 4.41 o -1 5 1 1.75 1.28 0.46 o 0 5 1 0.20 0.06 0.36 o 1 5 1 5.02 6.59 0.47 o 2 5 1 200.24 202.69 1.93 o 3 5 1 55.01 54.96 0.60 o 4 5 1 108.04 110.74 0.73 o 5 5 1 180.26 183.20 2.78 o 6 5 1 45.18 42.90 0.72 o 7 5 1 30.95 34.66 1.35 o -5 6 1 12.95 12.06 0.45 o -4 6 1 0.02 -0.07 0.44 o -3 6 1 0.44 0.73 0.31 o -2 6 1 1.16 1.74 0.81 o -1 6 1 4.10 2.76 0.41 o 0 6 1 0.44 0.91 0.46 o 1 6 1 165.85 181.01 0.99 o 2 6 1 64.19 54.41 0.51 o 3 6 1 27.40 27.55 0.47 o 4 6 1 2.42 2.43 0.42 o 5 6 1 70.16 68.28 0.77 o 6 6 1 0.73 0.79 0.51 o 7 6 1 65.75 67.24 1.75 o -4 7 1 2.11 2.20 0.42 o -3 7 1 0.40 0.10 0.36 o -2 7 1 10.41 11.92 0.38 o -1 7 1 4.37 4.79 0.39 o 0 7 1 373.32 374.38 5.38 o 1 7 1 73.34 76.92 2.12 o 2 7 1 77.35 73.12 0.66 o 3 7 1 11.41 11.38 0.44 o 4 7 1 15.54 16.62 0.46 o 5 7 1 4.44 4.50 0.48 o 6 7 1 4.85 5.79 0.53 o 7 7 1 10.96 14.22 0.74 o -3 8 1 17.56 18.72 0.46 o -2 8 1 12.63 12.84 0.57 o -1 8 1 1.67 1.55 0.51 o 0 8 1 8.75 10.37 0.42 o 1 8 1 65.89 64.36 0.64 o 2 8 1 1.12 1.65 0.48 o 3 8 1 78.53 77.09 1.02 o 4 8 1 10.79 10.18 0.54 o 5 8 1 5.63 5.73 0.54 o 6 8 1 3.56 3.22 0.59 o -2 9 1 0.00 0.28 0.40 o -1 9 1 22.51 21.90 1.07 o 0 9 1 1.54 0.75 0.46 o 1 9 1 0.03 0.28 0.46 o 2 9 1 0.06 -0.42 0.52 o 3 9 1 0.33 0.38 0.41 o 4 9 1 0.73 0.70 0.47 o 5 9 1 1.11 1.48 0.53 o 0 10 1 40.54 39.75 0.64 o 1 10 1 4.57 3.17 0.50 o 2 10 1 4.21 4.21 0.56 o 3 10 1 0.47 0.23 0.58 o -3 -10 2 2.38 2.62 0.43 o -2 -10 2 14.19 15.88 0.69 o -1 -10 2 2.04 2.16 0.58 o 0 -10 2 3.50 4.62 0.52 o -4 -9 2 81.93 78.51 2.74 o -3 -9 2 64.73 65.81 1.04 o -2 -9 2 0.42 1.09 0.38 o -1 -9 2 0.44 1.07 0.40 o 0 -9 2 0.01 0.38 0.53 o 1 -9 2 9.36 8.30 0.55 o 2 -9 2 7.32 3.87 0.50 o -5 -8 2 54.42 54.91 1.27 o -4 -8 2 17.75 17.37 0.43 o -3 -8 2 6.09 8.41 0.36 o -2 -8 2 21.31 21.88 0.81 o -1 -8 2 18.07 18.83 0.79 o 0 -8 2 29.34 30.17 0.54 o 1 -8 2 0.10 0.24 0.43 o 2 -8 2 3.74 4.86 0.42 o 3 -8 2 20.59 17.77 1.11 o 4 -8 2 2.88 4.24 0.51 o -6 -7 2 30.03 31.64 0.70 o -5 -7 2 0.02 0.15 0.45 o -4 -7 2 32.39 33.60 0.52 o -3 -7 2 78.19 79.23 0.59 o -2 -7 2 36.83 33.75 0.47 o -1 -7 2 2.30 3.19 0.34 o 0 -7 2 97.61 96.87 1.34 o 1 -7 2 68.98 74.87 1.13 o 2 -7 2 179.30 174.40 7.29 o 3 -7 2 70.37 65.45 0.59 o 4 -7 2 21.28 21.42 1.26 o 5 -7 2 1.51 1.58 0.46 o -6 -6 2 5.22 4.73 0.52 o -5 -6 2 83.68 86.01 0.69 o -4 -6 2 47.86 44.21 0.58 o -3 -6 2 73.34 76.50 0.59 o -2 -6 2 59.26 57.43 0.58 o -1 -6 2 105.58 104.67 2.28 o 0 -6 2 72.40 67.92 0.80 o 1 -6 2 42.05 38.77 0.40 o 2 -6 2 3.90 3.85 0.42 o 3 -6 2 0.03 0.29 0.43 o 4 -6 2 8.83 7.65 0.46 o 5 -6 2 3.87 4.21 0.54 o -7 -5 2 0.03 -0.23 0.70 o -6 -5 2 0.00 0.24 0.55 o -5 -5 2 93.38 100.62 0.75 o -4 -5 2 146.29 139.18 1.47 o -3 -5 2 81.04 79.48 0.93 o -2 -5 2 23.97 23.84 0.50 o -1 -5 2 37.30 36.19 0.83 o 0 -5 2 45.62 51.75 0.62 o 1 -5 2 6.93 6.09 0.37 o 2 -5 2 241.11 239.68 2.87 o 3 -5 2 39.95 38.13 0.99 o 4 -5 2 128.38 124.85 1.40 o 5 -5 2 2.97 2.94 0.40 o 6 -5 2 1.17 0.98 0.43 o -7 -4 2 0.04 0.07 0.68 o -6 -4 2 1.39 1.78 0.52 o -5 -4 2 22.68 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