#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015651.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_2015651_Fobs loop_ _publ_author_name '\,Sahin, Onur' 'B\"uy\"ukg\"ung\"or, Orhan' '\,Sa\,smaz, Selami' 'G\"umr\"uk\,c\"uo\(glu, Nurhan' 'Kantar, Cihan' _publ_section_title ; N---H···N and C---H···\p interactions in 4-amino-3-methyl-5-(p-tolyl)-4H-1,2,4-triazole and 4-amino-3-methyl-5-phenyl-4H-1,2,4-triazole ; _journal_coeditor_code MY3010 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o643 _journal_page_last o646 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.1062 _cell_length_b 7.3981 _cell_length_c 19.6532 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file my3010IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORSEL2_DENE\ORSEL2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 61.09 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 1172.20 1317.00 11.90 o 4 0 0 21.95 21.22 0.91 o 6 0 0 4.95 6.27 0.75 o 1 1 0 989.98 1096.75 26.25 o 2 1 0 0.00 1.02 0.64 o 3 1 0 80.22 90.57 1.81 o 4 1 0 141.50 150.21 1.93 o 5 1 0 348.51 352.24 9.40 o 6 1 0 27.34 27.85 0.93 o 7 1 0 18.55 19.35 0.64 o 2 2 0 0.89 1.81 0.66 o 3 2 0 62.10 57.18 1.58 o 4 2 0 18.78 16.97 0.63 o 5 2 0 4.75 4.26 0.56 o 6 2 0 16.15 15.14 0.68 o 7 2 0 5.41 4.10 0.72 o 1 3 0 165.21 158.29 10.37 o 2 3 0 11.78 9.96 0.77 o 3 3 0 416.87 439.38 15.08 o 4 3 0 118.02 128.87 3.67 o 5 3 0 81.85 79.77 4.60 o 6 3 0 49.17 52.97 3.93 o 7 3 0 13.93 13.13 1.34 o 0 4 0 635.88 549.44 3.52 o 1 4 0 547.20 499.08 37.54 o 2 4 0 132.86 131.74 13.41 o 3 4 0 14.37 17.24 1.27 o 4 4 0 2.26 2.91 0.62 o 5 4 0 46.58 49.63 1.72 o 6 4 0 0.76 0.17 0.77 o 1 5 0 0.16 0.38 0.79 o 2 5 0 32.24 33.56 2.88 o 3 5 0 61.69 58.61 3.06 o 4 5 0 32.58 31.76 2.28 o 5 5 0 3.55 5.44 1.14 o 6 5 0 0.68 0.19 0.72 o 0 6 0 12.74 12.50 1.40 o 1 6 0 0.79 0.39 0.77 o 2 6 0 204.27 187.43 17.16 o 3 6 0 12.11 14.26 0.85 o 4 6 0 75.63 79.11 5.54 o 5 6 0 0.15 0.36 0.68 o 1 7 0 34.15 33.69 4.91 o 2 7 0 4.66 3.76 0.67 o 3 7 0 3.13 3.81 0.70 o 4 7 0 0.10 1.25 0.80 o 0 8 0 24.69 25.40 1.51 o 1 8 0 9.42 9.06 0.98 o 2 8 0 0.07 0.22 0.81 o 3 8 0 0.99 1.04 0.74 o 1 9 0 20.45 21.25 1.14 o 1 0 1 3652.47 4223.05 68.60 o 2 0 1 1.12 0.89 0.66 o 3 0 1 1.87 1.13 0.54 o 4 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1.31 o -2 3 1 984.42 1033.59 42.61 o -1 3 1 106.24 90.14 5.12 o 0 3 1 257.69 220.14 7.92 o 1 3 1 106.10 90.27 7.75 o 2 3 1 984.53 1004.69 80.07 o 3 3 1 16.38 17.76 0.76 o 4 3 1 6.63 6.89 1.13 o 5 3 1 27.12 27.81 0.69 o 6 3 1 68.38 68.27 2.92 o 7 3 1 21.05 19.71 1.36 o -6 4 1 39.30 40.29 1.33 o -5 4 1 26.26 25.75 0.96 o -4 4 1 131.01 132.29 4.55 o -3 4 1 15.56 16.99 0.91 o -2 4 1 286.36 263.24 18.14 o -1 4 1 766.09 669.78 40.73 o 0 4 1 51.23 35.60 1.52 o 1 4 1 766.16 668.21 51.83 o 2 4 1 286.20 261.44 27.59 o 3 4 1 15.57 16.72 1.24 o 4 4 1 131.04 132.13 5.23 o 5 4 1 26.25 25.93 0.83 o 6 4 1 39.29 40.29 2.28 o -6 5 1 28.03 27.46 1.72 o -5 5 1 16.41 17.42 1.04 o -4 5 1 16.30 16.00 0.93 o -3 5 1 71.86 78.54 2.97 o -2 5 1 230.13 211.74 15.38 o -1 5 1 84.92 77.75 5.19 o 0 5 1 0.05 1.62 0.97 o 1 5 1 85.06 80.34 7.05 o 2 5 1 229.85 221.23 26.09 o 3 5 1 71.82 77.10 4.48 o 4 5 1 16.29 16.48 1.36 o 5 5 1 16.39 17.69 0.78 o 6 5 1 28.06 27.28 1.05 o -5 6 1 23.82 26.13 1.51 o -4 6 1 23.54 23.25 2.04 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155.76 2.19 o -1 1 2 2693.22 2700.16 96.46 o 0 1 2 3418.26 2920.73 11.33 o 1 1 2 2692.67 2790.86 331.54 o 2 1 2 142.91 158.73 3.27 o 3 1 2 0.20 0.67 0.54 o 4 1 2 1.59 3.40 1.06 o 5 1 2 94.28 98.24 2.52 o 6 1 2 162.55 158.75 5.69 o 7 1 2 0.34 0.22 0.61 o -7 2 2 1.93 0.88 0.72 o -6 2 2 68.22 67.30 3.07 o -5 2 2 20.49 19.50 1.59 o -4 2 2 17.18 16.22 0.65 o -3 2 2 169.96 191.13 1.87 o -2 2 2 308.79 333.96 10.22 o -1 2 2 558.28 542.53 16.12 o 0 2 2 3732.50 3191.25 9.32 o 1 2 2 558.72 539.60 66.45 o 2 2 2 309.05 326.76 14.91 o 3 2 2 170.05 197.10 5.02 o 4 2 2 17.19 16.26 0.58 o 5 2 2 20.49 20.25 0.54 o 6 2 2 68.26 67.56 2.31 o 7 2 2 1.93 1.66 0.64 o -7 3 2 11.69 11.54 1.01 o -6 3 2 0.88 1.27 0.66 o -5 3 2 109.21 104.82 1.28 o -4 3 2 97.50 98.17 2.21 o -3 3 2 181.83 197.26 4.48 o -2 3 2 259.89 260.84 9.87 o -1 3 2 1406.34 1311.86 54.96 o 0 3 2 6.93 6.46 0.75 o 1 3 2 1406.73 1352.09 177.43 o 2 3 2 259.89 250.27 21.19 o 3 3 2 181.96 194.73 9.26 o 4 3 2 97.50 95.93 3.31 o 5 3 2 109.13 101.33 5.39 o 6 3 2 0.88 1.11 0.66 o 7 3 2 11.68 12.66 1.52 o -6 4 2 4.53 3.14 0.83 o -5 4 2 82.44 85.80 0.84 o -4 4 2 8.62 7.81 0.73 o -3 4 2 120.30 120.84 4.48 o -2 4 2 100.57 104.45 4.51 o -1 4 2 529.91 489.72 23.80 o 0 4 2 228.75 222.27 19.08 o 1 4 2 530.33 493.26 42.72 o 2 4 2 100.54 97.30 13.46 o 3 4 2 120.35 118.13 6.09 o 4 4 2 8.63 7.44 0.64 o 5 4 2 82.51 85.21 5.00 o 6 4 2 4.52 4.28 0.88 o -6 5 2 14.94 14.48 0.98 o -5 5 2 10.27 12.23 1.10 o -4 5 2 66.72 68.98 4.34 o -3 5 2 102.18 105.32 8.51 o -2 5 2 129.64 120.88 7.81 o -1 5 2 108.86 99.47 4.89 o 0 5 2 25.64 19.35 3.19 o 1 5 2 108.81 100.98 8.94 o 2 5 2 129.68 125.73 16.47 o 3 5 2 102.25 99.53 8.14 o 4 5 2 66.66 70.66 3.53 o 5 5 2 10.27 10.56 0.95 o 6 5 2 14.93 15.14 1.92 o -5 6 2 2.05 2.09 0.85 o -4 6 2 36.96 38.55 1.90 o -3 6 2 7.01 7.00 0.80 o -2 6 2 60.04 56.62 5.72 o -1 6 2 36.00 33.73 1.91 o 0 6 2 279.89 287.31 12.10 o 1 6 2 35.97 33.53 3.26 o 2 6 2 59.94 56.18 4.39 o 3 6 2 6.98 6.68 0.92 o 4 6 2 36.95 38.06 1.68 o 5 6 2 2.04 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229.08 17.39 o 3 2 4 10.84 10.71 0.57 o 4 2 4 32.84 36.01 1.01 o 5 2 4 317.26 323.79 13.46 o 6 2 4 1.61 1.38 0.53 o 7 2 4 6.00 5.17 0.70 o -7 3 4 3.38 3.02 0.84 o -6 3 4 14.99 14.93 0.70 o -5 3 4 54.73 50.89 0.83 o -4 3 4 111.38 123.04 1.24 o -3 3 4 149.92 155.70 3.50 o -2 3 4 91.06 90.25 4.36 o -1 3 4 49.79 50.77 1.24 o 0 3 4 2.46 1.60 0.93 o 1 3 4 49.86 53.64 9.04 o 2 3 4 91.11 85.19 11.64 o 3 3 4 149.97 150.93 7.56 o 4 3 4 111.34 123.30 7.02 o 5 3 4 54.69 52.88 2.82 o 6 3 4 14.98 16.04 0.70 o 7 3 4 3.37 2.15 0.83 o -6 4 4 11.87 13.00 1.16 o -5 4 4 11.84 11.35 0.67 o -4 4 4 72.62 74.52 2.74 o -3 4 4 93.11 105.07 4.38 o -2 4 4 357.83 381.58 17.73 o -1 4 4 367.51 342.93 1.66 o 0 4 4 233.55 208.73 15.27 o 1 4 4 367.39 352.59 56.62 o 2 4 4 357.66 363.03 48.20 o 3 4 4 93.10 95.12 6.53 o 4 4 4 72.53 73.39 3.77 o 5 4 4 11.80 12.57 1.49 o 6 4 4 11.87 11.32 0.71 o -6 5 4 2.34 2.23 0.84 o -5 5 4 11.11 10.58 0.92 o -4 5 4 33.05 33.19 1.15 o -3 5 4 41.93 44.83 2.82 o -2 5 4 28.34 33.42 2.02 o -1 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1.37 3.13 1.03 o -4 1 18 4.84 6.77 0.97 o -3 1 18 1.22 0.71 0.75 o -2 1 18 112.93 117.40 6.93 o -1 1 18 73.41 73.41 11.44 o 0 1 18 53.88 48.32 1.10 o 1 1 18 73.36 63.39 1.70 o 2 1 18 113.00 117.87 1.84 o 3 1 18 1.23 2.17 0.80 o 4 1 18 4.83 5.26 1.57 o -4 2 18 13.63 14.41 1.03 o -3 2 18 20.59 23.20 2.94 o -2 2 18 18.65 18.37 1.84 o -1 2 18 101.82 110.68 16.76 o 0 2 18 9.75 13.94 2.01 o 1 2 18 101.78 112.26 12.98 o 2 2 18 18.64 19.29 2.02 o 3 2 18 20.62 22.22 1.08 o 4 2 18 13.61 14.62 1.16 o -4 3 18 30.22 32.58 0.94 o -3 3 18 13.99 15.67 1.78 o -2 3 18 70.05 76.21 10.55 o -1 3 18 89.36 83.86 12.21 o 0 3 18 132.25 130.76 13.94 o 1 3 18 89.35 83.81 6.79 o 3 3 18 14.00 12.33 1.37 o 4 3 18 30.20 29.82 1.48 o -3 4 18 10.10 11.18 1.44 o -2 4 18 2.06 2.85 1.07 o -1 4 18 1.62 1.49 1.05 o 0 4 18 95.55 100.99 5.26 o 1 4 18 1.62 0.63 0.97 o -2 5 18 7.36 8.29 1.14 o -1 5 18 13.63 10.50 1.67 o 0 5 18 8.75 5.92 1.45 o 1 5 18 13.61 11.73 1.45 o 2 5 18 7.37 5.64 1.05 o 0 6 18 6.90 6.40 1.52 o 1 0 19 0.01 -0.62 1.33 o 2 0 19 4.78 5.87 0.92 o 3 0 19 27.48 28.62 2.58 o 4 0 19 7.43 8.80 0.84 o -4 1 19 20.44 25.69 1.07 o -3 1 19 20.24 24.04 1.28 o -2 1 19 3.42 3.87 1.71 o -1 1 19 60.56 52.29 4.53 o 0 1 19 99.84 90.08 1.29 o 1 1 19 60.60 48.96 1.67 o 2 1 19 3.41 4.11 1.02 o 3 1 19 20.24 22.47 1.61 o 4 1 19 20.45 23.07 1.76 o -4 2 19 2.38 3.04 1.02 o -3 2 19 22.92 24.72 1.03 o -2 2 19 2.29 2.85 1.05 o -1 2 19 21.02 22.32 2.44 o 0 2 19 8.75 6.01 1.06 o 1 2 19 21.06 23.01 1.27 o 2 2 19 2.29 2.97 1.69 o 3 2 19 22.91 25.52 1.12 o 4 2 19 2.37 1.11 1.09 o -3 3 19 29.83 34.49 2.21 o -2 3 19 15.12 17.59 1.32 o -1 3 19 19.60 21.58 3.26 o 0 3 19 18.15 15.82 1.48 o 1 3 19 19.60 21.24 1.99 o 3 3 19 29.81 31.96 1.10 o -3 4 19 2.12 2.59 1.05 o -2 4 19 8.36 10.30 1.03 o -1 4 19 20.94 24.25 2.21 o 0 4 19 100.07 93.39 5.29 o 1 4 19 20.89 20.62 1.07 o -2 5 19 3.66 3.56 1.06 o -1 5 19 7.19 7.39 1.27 o 0 5 19 10.68 10.90 1.50 o 1 5 19 7.18 4.05 1.44 o 2 5 19 3.64 2.85 1.05 o 0 0 20 10.09 7.29 1.35 o 1 0 20 84.04 83.17 10.37 o 2 0 20 0.04 -0.24 0.78 o 3 0 20 13.88 13.64 1.17 o 4 0 20 11.37 16.39 1.05 o -4 1 20 3.24 3.12 1.07 o -3 1 20 14.26 16.88 1.24 o -2 1 20 3.41 3.46 0.92 o -1 1 20 30.22 34.30 5.34 o 0 1 20 13.60 9.82 1.12 o 1 1 20 30.20 29.68 1.55 o 2 1 20 3.40 3.34 0.98 o 3 1 20 14.26 15.64 1.02 o 4 1 20 3.25 2.63 0.90 o -3 2 20 7.66 8.23 1.02 o -2 2 20 2.30 2.78 0.97 o -1 2 20 8.21 8.54 0.97 o 0 2 20 12.02 11.11 1.88 o 1 2 20 8.22 7.36 0.90 o 2 2 20 2.29 2.15 1.67 o 3 2 20 7.66 8.44 1.10 o -3 3 20 11.80 15.12 1.06 o -2 3 20 5.55 7.46 0.98 o -1 3 20 1.05 2.36 0.98 o 0 3 20 50.60 60.42 5.17 o 1 3 20 1.05 0.69 0.83 o 3 3 20 11.79 13.69 1.42 o -2 4 20 4.58 5.27 1.06 o -1 4 20 9.27 9.91 1.13 o 0 4 20 1.87 1.73 0.91 o 1 4 20 9.26 9.06 1.44 o 2 4 20 4.58 4.99 1.47 o -1 5 20 9.52 10.78 1.20 o 0 5 20 6.37 5.96 1.52 o 1 5 20 9.51 8.45 1.52 o 1 0 21 2.06 2.78 0.95 o 2 0 21 0.00 1.00 0.97 o 3 0 21 3.56 3.01 1.12 o -3 1 21 17.43 19.70 1.06 o -2 1 21 7.15 9.10 1.63 o -1 1 21 3.54 5.46 0.94 o 0 1 21 18.71 23.27 2.40 o 1 1 21 3.55 3.63 1.46 o 2 1 21 7.14 8.49 1.07 o 3 1 21 17.48 21.75 1.08 o -3 2 21 5.37 7.32 1.04 o -2 2 21 24.76 29.26 3.16 o -1 2 21 17.89 22.23 2.20 o 0 2 21 1.18 0.49 1.07 o 1 2 21 17.86 20.86 1.75 o 2 2 21 24.76 27.00 1.95 o 3 2 21 5.38 6.34 1.14 o -2 3 21 3.34 4.25 1.03 o -1 3 21 9.32 9.64 1.83 o 0 3 21 4.25 3.29 0.94 o 1 3 21 9.32 10.05 1.09 o -1 4 21 0.40 0.40 1.14 o 0 4 21 0.50 1.14 1.05 o 1 4 21 0.40 0.16 1.44 o 0 0 22 19.48 22.51 1.49 o 1 0 22 9.60 15.18 1.60 o 2 0 22 8.97 9.56 2.11 o 3 0 22 3.21 5.28 1.05 o -3 1 22 30.58 34.52 1.49 o -2 1 22 1.90 1.62 1.50 o -1 1 22 4.56 6.41 1.10 o 0 1 22 1.36 0.88 0.82 o 1 1 22 4.58 5.95 1.04 o 2 1 22 1.91 1.93 1.01 o 3 1 22 30.54 33.60 1.00 o -2 2 22 20.74 26.80 1.81 o -1 2 22 0.01 -0.25 1.00 o 0 2 22 2.55 2.44 0.88 o 1 2 22 0.01 1.05 0.81 o 2 2 22 20.73 26.10 2.24 o -1 3 22 3.18 2.54 1.13 o 0 3 22 0.68 1.34 0.98 o 1 3 22 3.17 2.76 1.11 o 1 0 23 1.67 1.88 0.88 o 2 0 23 55.78 62.97 3.91 o -2 1 23 6.12 9.12 1.05 o -1 1 23 3.40 4.68 0.89 o 0 1 23 0.40 -0.37 0.89 o 1 1 23 3.40 3.50 1.16 o 2 1 23 6.10 8.30 1.08 o -1 2 23 3.75 3.07 0.92 o 0 2 23 0.01 0.06 0.91 o 1 2 23 3.75 3.27 0.97 o 0 0 24 3.97 1.57 1.52 o 1 0 24 7.47 7.99 0.89 o 0 1 24 6.98 7.20 1.75 o