#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203017.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_2203017_Fobs loop_ _publ_author_name '\"Ozdemir, Nam\?ik' 'Din\,cer, Muharrem' 'Kahveci, Bahittin' 'A\(gar, Erbil' '\,Sa\,smaz, Selami' _publ_section_title ; 4-(m-Chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1223 _journal_page_last o1225 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.224 _cell_angle_beta 80.974 _cell_angle_gamma 72.945 _cell_length_a 7.1819 _cell_length_b 7.4204 _cell_length_c 14.3295 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.8475 _[local]_cod_data_source_file ya6168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' muh1 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 41.62 _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 0 538.94 568.63 3.43 o 2 0 0 256.63 244.51 1.62 o 3 0 0 134.26 121.91 1.07 o 4 0 0 23.62 26.19 0.53 o 5 0 0 12.39 14.36 0.59 o 6 0 0 40.21 38.79 0.65 o 7 0 0 0.03 0.24 0.43 o 8 0 0 0.12 -0.12 0.55 o -7 1 0 24.20 24.52 0.71 o -6 1 0 33.51 33.42 0.70 o -5 1 0 16.21 14.95 0.54 o -4 1 0 132.96 142.39 1.08 o -3 1 0 2.03 3.14 0.46 o -2 1 0 262.26 312.56 1.92 o 0 1 0 224.56 213.82 3.01 o 1 1 0 4.43 6.33 0.68 o 2 1 0 810.72 754.44 2.66 o 3 1 0 77.09 61.70 0.83 o 4 1 0 567.87 569.15 1.83 o 5 1 0 104.88 98.33 0.82 o 6 1 0 0.47 0.54 0.55 o 7 1 0 4.19 6.08 0.51 o 8 1 0 7.92 7.58 0.56 o -7 2 0 0.33 0.24 0.64 o -6 2 0 0.07 0.23 0.47 o -5 2 0 3.03 3.42 0.47 o -4 2 0 23.53 27.09 0.68 o -3 2 0 144.65 145.39 1.22 o -2 2 0 506.96 520.67 2.49 o -1 2 0 329.50 385.28 2.70 o 0 2 0 14.60 12.66 0.76 o 1 2 0 476.76 437.93 2.34 o 2 2 0 72.73 63.83 0.85 o 3 2 0 68.37 52.55 0.72 o 4 2 0 238.34 216.10 1.17 o 5 2 0 0.05 0.29 0.43 o 6 2 0 2.24 2.38 0.56 o 7 2 0 36.49 38.33 0.58 o 8 2 0 3.41 2.83 0.64 o -6 3 0 0.07 0.31 0.62 o -5 3 0 0.26 0.67 0.57 o -4 3 0 14.70 16.60 0.66 o -3 3 0 100.40 105.30 1.12 o -2 3 0 291.46 267.62 1.88 o -1 3 0 6.10 5.80 0.63 o 0 3 0 163.96 162.00 1.59 o 1 3 0 1157.78 990.71 3.16 o 2 3 0 9.84 6.78 0.57 o 3 3 0 1648.55 1571.43 3.00 o 4 3 0 36.34 38.44 0.60 o 5 3 0 22.43 20.57 0.54 o 6 3 0 17.22 16.20 0.61 o 7 3 0 4.80 3.96 0.43 o 8 3 0 5.14 5.30 0.54 o -6 4 0 0.32 0.31 0.66 o -5 4 0 35.72 33.09 0.86 o -4 4 0 40.78 40.58 0.86 o -3 4 0 11.82 11.29 0.65 o -2 4 0 66.84 70.34 1.12 o -1 4 0 7.16 13.75 0.68 o 0 4 0 3.43 3.61 0.62 o 1 4 0 314.71 353.76 1.81 o 2 4 0 326.74 307.03 1.52 o 3 4 0 349.39 315.49 1.39 o 4 4 0 10.41 12.03 0.48 o 5 4 0 41.43 40.65 0.56 o 6 4 0 56.40 57.53 0.68 o 7 4 0 10.06 10.99 0.62 o 8 4 0 0.20 0.47 0.64 o -5 5 0 2.49 2.29 0.69 o -4 5 0 13.79 13.89 0.79 o -3 5 0 2.55 2.22 0.72 o -2 5 0 13.50 13.28 0.79 o -1 5 0 125.21 126.50 1.43 o 0 5 0 23.95 24.43 0.78 o 1 5 0 441.92 432.71 1.95 o 2 5 0 5.44 3.79 0.40 o 3 5 0 5.06 5.19 0.40 o 4 5 0 5.74 5.45 0.45 o 5 5 0 48.71 50.16 0.65 o 6 5 0 16.15 15.50 0.54 o 7 5 0 3.68 3.47 0.63 o -4 6 0 11.77 11.77 1.07 o -3 6 0 5.41 5.42 0.93 o -2 6 0 3.91 3.31 0.74 o -1 6 0 33.25 28.39 0.96 o 0 6 0 21.28 19.23 0.76 o 1 6 0 50.32 50.53 0.84 o 2 6 0 16.63 15.50 0.48 o 3 6 0 61.04 54.43 0.72 o 4 6 0 0.70 0.81 0.56 o 5 6 0 103.65 101.31 0.82 o 6 6 0 0.94 0.96 0.48 o 7 6 0 24.73 24.27 0.61 o -2 7 0 52.08 48.36 1.99 o -1 7 0 42.35 45.17 1.24 o 0 7 0 94.25 93.59 1.24 o 1 7 0 157.99 164.16 1.32 o 2 7 0 6.16 5.21 0.59 o 3 7 0 51.20 49.52 0.79 o 4 7 0 73.55 59.31 0.68 o 5 7 0 48.36 52.59 0.79 o 6 7 0 0.76 1.16 0.63 o -1 8 0 20.59 21.47 1.86 o 0 8 0 2.88 2.52 0.81 o 1 8 0 15.07 14.64 0.72 o 2 8 0 22.24 22.51 0.75 o 3 8 0 3.59 4.56 0.62 o 4 8 0 18.13 19.14 0.69 o 5 8 0 4.17 6.37 0.67 o -5 -8 1 10.81 13.05 0.58 o -4 -8 1 0.36 0.52 0.52 o -3 -8 1 7.21 6.03 0.64 o -2 -8 1 1.29 0.91 0.63 o -1 -8 1 62.92 63.17 1.11 o 0 -8 1 0.01 0.10 0.91 o -6 -7 1 0.90 0.66 0.63 o -5 -7 1 12.16 12.97 0.55 o -4 -7 1 0.01 -0.22 0.58 o -3 -7 1 52.13 50.39 0.80 o -2 -7 1 27.32 25.50 0.71 o -1 -7 1 47.09 48.66 0.94 o 0 -7 1 56.50 64.08 1.25 o -7 -6 1 11.46 11.26 0.55 o -6 -6 1 0.57 0.33 0.58 o -5 -6 1 20.87 17.21 0.55 o -4 -6 1 25.06 22.62 0.57 o -3 -6 1 334.16 321.58 1.47 o -2 -6 1 308.73 292.04 1.52 o -1 -6 1 12.76 12.76 0.71 o 0 -6 1 4.68 4.46 0.65 o 1 -6 1 55.10 52.93 1.45 o -7 -5 1 43.67 48.83 0.77 o -6 -5 1 49.84 47.89 0.66 o -5 -5 1 0.02 -0.03 0.44 o -4 -5 1 49.13 46.81 0.64 o -3 -5 1 86.34 76.60 0.78 o -2 -5 1 38.85 42.18 0.74 o -1 -5 1 80.97 73.12 0.91 o 0 -5 1 12.32 12.42 0.71 o 1 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o -5 -2 1 1.60 1.82 0.39 o -4 -2 1 152.25 139.44 0.91 o -3 -2 1 540.75 553.82 1.85 o -2 -2 1 93.61 89.24 0.95 o -1 -2 1 342.34 344.35 2.13 o 1 -2 1 118.82 114.48 2.13 o 2 -2 1 2.92 3.07 0.67 o 3 -2 1 18.63 19.99 0.67 o 4 -2 1 82.23 80.92 0.94 o 5 -2 1 19.14 22.92 0.67 o 6 -2 1 1.12 1.11 0.47 o 7 -2 1 0.13 0.46 0.63 o -8 -1 1 0.00 -0.36 0.64 o -7 -1 1 6.54 5.96 0.60 o -6 -1 1 29.95 28.99 0.53 o -5 -1 1 2.20 2.40 0.54 o -4 -1 1 165.61 176.47 1.11 o -3 -1 1 204.32 204.26 1.18 o -2 -1 1 6.83 10.76 0.58 o 0 -1 1 39.16 33.50 1.62 o 1 -1 1 360.05 377.06 3.53 o 2 -1 1 178.27 175.54 1.58 o 3 -1 1 436.48 388.86 1.87 o 4 -1 1 29.53 28.33 0.61 o 5 -1 1 79.86 81.52 0.89 o 6 -1 1 1.58 2.21 0.45 o 7 -1 1 0.75 0.98 0.50 o -7 0 1 0.02 0.26 0.51 o -6 0 1 0.04 -0.40 0.58 o -5 0 1 40.02 40.82 0.63 o -4 0 1 355.00 352.94 1.51 o -3 0 1 5.79 8.77 0.46 o -1 0 1 578.28 608.02 3.10 o 1 0 1 1732.55 1442.82 5.59 o 2 0 1 24.44 28.46 0.75 o 3 0 1 4.90 7.41 0.58 o 4 0 1 432.29 422.32 1.67 o 5 0 1 0.42 0.82 0.53 o 6 0 1 3.64 3.51 0.41 o 7 0 1 5.18 5.74 0.61 o 8 0 1 3.76 3.05 0.69 o -7 1 1 0.61 0.68 0.52 o -6 1 1 7.86 7.71 0.52 o -5 1 1 96.22 100.22 0.94 o -4 1 1 60.60 72.31 0.85 o -3 1 1 758.82 843.90 2.46 o -2 1 1 144.82 139.51 1.27 o 0 1 1 474.09 426.38 3.04 o 2 1 1 1211.53 1128.48 3.21 o 3 1 1 620.85 565.59 1.99 o 4 1 1 59.87 66.55 0.81 o 5 1 1 81.96 80.65 0.78 o 6 1 1 2.41 2.07 0.46 o 7 1 1 34.71 35.72 0.64 o 8 1 1 2.16 1.72 0.53 o -7 2 1 0.00 0.03 0.54 o -6 2 1 1.20 1.30 0.60 o -5 2 1 5.22 4.62 0.57 o -4 2 1 78.07 73.93 0.77 o -3 2 1 70.92 73.60 0.91 o -2 2 1 166.89 197.79 1.46 o -1 2 1 267.35 293.60 1.97 o 0 2 1 354.83 350.71 2.27 o 1 2 1 1124.22 962.14 3.26 o 2 2 1 563.01 496.91 2.02 o 3 2 1 28.67 24.13 0.65 o 4 2 1 11.80 9.42 0.48 o 5 2 1 0.89 1.11 0.42 o 6 2 1 3.26 3.25 0.40 o 7 2 1 1.71 1.19 0.49 o 8 2 1 34.43 33.69 0.61 o -6 3 1 0.22 0.43 0.61 o -5 3 1 0.88 1.19 0.47 o -4 3 1 8.75 8.33 0.60 o -3 3 1 0.40 0.50 0.44 o -2 3 1 12.20 13.31 0.62 o -1 3 1 736.33 692.96 2.79 o 0 3 1 197.61 221.21 1.63 o 1 3 1 690.93 655.68 2.43 o 2 3 1 525.93 502.10 1.91 o 3 3 1 315.89 271.23 1.29 o 4 3 1 9.28 6.70 0.54 o 5 3 1 149.04 148.50 0.87 o 6 3 1 20.33 21.18 0.55 o 7 3 1 85.72 85.85 0.77 o 8 3 1 42.66 41.87 0.63 o -5 4 1 2.16 2.40 0.63 o -4 4 1 30.31 31.94 0.78 o -3 4 1 11.14 11.11 0.63 o -2 4 1 0.67 0.74 0.55 o -1 4 1 0.73 2.44 0.60 o 0 4 1 93.73 85.63 1.04 o 1 4 1 1387.00 1286.82 3.22 o 2 4 1 221.29 251.31 1.36 o 3 4 1 259.65 233.52 1.23 o 4 4 1 82.76 86.54 0.81 o 5 4 1 1.47 1.23 0.45 o 6 4 1 3.12 4.24 0.47 o 7 4 1 4.77 4.51 0.50 o 8 4 1 8.89 7.72 0.55 o -5 5 1 2.72 2.45 0.68 o -4 5 1 2.09 2.17 0.69 o -3 5 1 49.80 50.67 0.98 o -2 5 1 0.45 0.08 0.68 o -1 5 1 100.94 105.39 1.21 o 0 5 1 5.96 4.99 0.60 o 1 5 1 54.94 54.27 0.77 o 2 5 1 88.61 84.45 0.88 o 3 5 1 61.63 55.83 0.75 o 4 5 1 42.77 41.41 0.68 o 5 5 1 110.57 114.11 0.89 o 6 5 1 73.31 77.09 0.81 o 7 5 1 29.62 32.67 0.63 o 8 5 1 0.46 0.41 0.54 o -4 6 1 0.96 1.36 0.68 o -3 6 1 14.89 13.93 0.90 o -2 6 1 7.62 6.69 0.78 o -1 6 1 8.14 9.41 0.65 o 0 6 1 4.07 4.34 0.59 o 1 6 1 7.36 7.74 0.59 o 2 6 1 3.45 3.33 0.54 o 3 6 1 74.19 71.45 0.82 o 4 6 1 1.24 1.43 0.40 o 5 6 1 96.19 87.95 0.84 o 6 6 1 119.65 125.74 0.87 o 7 6 1 0.88 0.49 0.51 o -2 7 1 40.93 40.89 1.16 o -1 7 1 32.68 35.41 1.03 o 0 7 1 0.09 0.01 0.59 o 1 7 1 117.11 112.20 1.11 o 2 7 1 242.50 228.82 1.35 o 3 7 1 36.47 33.79 0.59 o 4 7 1 4.21 4.03 0.49 o 5 7 1 0.11 0.01 0.50 o 6 7 1 15.57 18.99 0.59 o 0 8 1 14.24 14.24 0.83 o 1 8 1 0.45 0.05 0.69 o 2 8 1 9.63 9.03 0.68 o 3 8 1 11.88 14.36 0.69 o 4 8 1 4.72 4.77 0.52 o 5 8 1 5.71 5.02 0.48 o -5 -8 2 2.59 2.87 0.65 o -4 -8 2 0.10 0.16 0.52 o -3 -8 2 28.01 26.35 0.76 o -2 -8 2 5.25 6.08 0.72 o -1 -8 2 1.61 1.50 0.78 o -6 -7 2 2.12 3.22 0.53 o -5 -7 2 13.14 14.11 0.67 o -4 -7 2 7.53 8.99 0.53 o -3 -7 2 50.51 53.54 0.74 o -2 -7 2 17.45 17.12 0.69 o -1 -7 2 2.28 2.25 0.61 o 0 -7 2 20.34 24.14 1.18 o -7 -6 2 0.37 0.37 0.45 o -6 -6 2 14.28 14.54 0.49 o -5 -6 2 189.06 175.24 1.03 o -4 -6 2 183.82 182.58 1.11 o -3 -6 2 11.78 10.52 0.51 o -2 -6 2 240.46 230.17 1.36 o -1 -6 2 366.46 339.97 1.94 o 0 -6 2 179.71 188.67 1.98 o -7 -5 2 0.97 1.82 0.44 o -6 -5 2 84.91 92.37 0.80 o -5 -5 2 0.25 0.87 0.54 o -4 -5 2 94.85 100.85 0.87 o -3 -5 2 28.33 28.96 0.65 o -2 -5 2 0.41 0.40 0.52 o -1 -5 2 1.90 3.88 0.54 o 0 -5 2 230.18 221.87 2.03 o 4 -5 2 0.15 0.18 0.98 o 5 -5 2 0.35 0.24 0.94 o -8 -4 2 4.32 4.31 0.56 o -7 -4 2 0.32 0.06 0.42 o -6 -4 2 21.60 21.67 0.64 o -5 -4 2 0.21 0.05 0.54 o -4 -4 2 24.86 26.22 0.57 o -3 -4 2 0.17 0.11 0.41 o -2 -4 2 751.45 791.83 2.40 o -1 -4 2 19.93 17.32 0.66 o 3 -4 2 66.10 63.55 1.39 o 4 -4 2 21.74 23.70 0.91 o 5 -4 2 20.54 19.91 0.78 o 6 -4 2 10.51 11.42 0.75 o -8 -3 2 1.93 2.13 0.53 o -7 -3 2 0.03 4.09 0.43 o -6 -3 2 28.97 29.56 0.67 o -5 -3 2 46.59 54.36 0.67 o -4 -3 2 566.25 586.05 1.72 o -3 -3 2 442.69 436.26 1.62 o -2 -3 2 84.60 103.95 1.00 o -1 -3 2 79.88 83.98 1.07 o 0 -3 2 16.82 26.33 1.00 o 2 -3 2 36.38 33.94 1.28 o 3 -3 2 43.51 46.53 1.05 o 4 -3 2 225.52 226.11 1.70 o 5 -3 2 4.10 4.86 0.67 o 6 -3 2 5.26 5.57 0.66 o -8 -2 2 1.08 1.47 0.53 o -7 -2 2 1.93 1.67 0.49 o -6 -2 2 9.84 10.39 0.59 o -5 -2 2 152.29 170.28 1.03 o -4 -2 2 214.21 206.60 1.14 o -3 -2 2 0.13 0.12 0.43 o -2 -2 2 1131.97 1027.04 2.79 o -1 -2 2 50.91 64.09 1.02 o 0 -2 2 95.22 100.98 1.78 o 2 -2 2 7.53 6.69 0.74 o 3 -2 2 14.96 16.11 0.72 o 4 -2 2 1.09 2.03 0.53 o 5 -2 2 6.52 6.41 0.50 o 6 -2 2 0.10 0.26 0.57 o 7 -2 2 0.11 0.36 0.64 o -8 -1 2 7.93 6.59 0.68 o -7 -1 2 0.13 0.23 0.59 o -6 -1 2 34.86 36.08 0.69 o -5 -1 2 20.99 21.16 0.48 o -4 -1 2 0.38 1.03 0.44 o -3 -1 2 218.72 233.18 1.23 o -2 -1 2 345.23 339.02 1.71 o -1 -1 2 281.03 269.83 1.88 o 0 -1 2 20.33 24.85 1.05 o 2 -1 2 197.18 197.09 1.75 o 3 -1 2 9.65 8.81 0.59 o 4 -1 2 25.94 22.42 0.58 o 5 -1 2 0.71 0.77 0.54 o 6 -1 2 0.76 0.97 0.46 o 7 -1 2 0.92 1.47 0.60 o -7 0 2 7.20 6.12 0.53 o -6 0 2 72.10 69.20 0.82 o -5 0 2 59.21 62.03 0.76 o -4 0 2 746.67 741.71 2.03 o -3 0 2 442.31 450.07 1.72 o -2 0 2 1.84 0.40 0.57 o -1 0 2 6.16 10.42 0.75 o 0 0 2 1595.81 1482.17 5.33 o 1 0 2 1217.93 1123.95 4.47 o 2 0 2 269.46 241.38 1.68 o 3 0 2 162.61 167.08 1.24 o 4 0 2 52.32 45.07 0.68 o 5 0 2 136.08 130.55 0.95 o 6 0 2 69.00 73.16 0.83 o 7 0 2 0.44 0.60 0.57 o 8 0 2 0.96 1.17 0.65 o -7 1 2 19.98 18.30 0.62 o -6 1 2 0.73 0.86 0.42 o -5 1 2 13.31 12.88 0.53 o -4 1 2 96.18 99.49 0.88 o -3 1 2 282.68 296.66 1.53 o -2 1 2 230.83 251.35 1.49 o 0 1 2 51.17 55.56 1.13 o 1 1 2 415.64 382.68 2.24 o 2 1 2 13.44 8.62 0.65 o 3 1 2 61.56 55.53 0.76 o 4 1 2 294.67 278.25 1.35 o 5 1 2 117.76 123.45 0.96 o 6 1 2 0.15 -0.14 0.55 o 7 1 2 0.02 -0.05 0.40 o 8 1 2 0.17 0.48 0.62 o -7 2 2 2.05 2.04 0.67 o -6 2 2 0.86 0.96 0.61 o -5 2 2 37.20 38.52 0.67 o -4 2 2 84.93 85.64 0.86 o -3 2 2 4.33 4.11 0.48 o -2 2 2 752.01 862.39 2.62 o -1 2 2 320.70 288.39 1.73 o 0 2 2 457.42 454.03 2.23 o 1 2 2 174.40 169.56 1.32 o 2 2 2 52.46 40.50 0.67 o 3 2 2 59.52 51.61 0.76 o 4 2 2 100.00 97.67 0.83 o 5 2 2 3.88 2.98 0.44 o 6 2 2 16.58 18.68 0.53 o 7 2 2 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