#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/07/2230729.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_2230729_Fobs loop_ _publ_author_name 'Arslan, N. Burcu' 'Ert\"urk, Aliye Gediz' 'Kazak, Canan' 'Bekdemir, Yunus' _publ_section_title ; 3-Amino-4-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2,5-thiadiazole 1,1-dioxide ; _journal_coeditor_code IS2719 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1736 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.325 _cell_angle_gamma 90.000 _cell_length_a 7.2587 _cell_length_b 9.8187 _cell_length_c 16.8933 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7776 _[local]_cod_data_source_file is2719Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\YB_DEN\YB1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 98.69 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 4.94 13.74 2.02 o 2 0 0 2936.71 2808.92 42.60 o 3 0 0 244.05 225.49 2.64 o 4 0 0 31.72 29.89 1.62 o 5 0 0 6.71 11.78 1.42 o 6 0 0 522.82 544.26 17.63 o 7 0 0 21.77 22.22 1.37 o 8 0 0 288.65 290.38 9.67 o 9 0 0 0.16 2.84 1.78 o 1 1 0 474.66 449.48 5.89 o 2 1 0 2505.15 2452.10 25.92 o 3 1 0 290.68 299.38 2.82 o 4 1 0 25.90 24.75 0.78 o 5 1 0 6.47 7.32 0.79 o 6 1 0 112.15 109.98 1.67 o 7 1 0 38.25 40.96 1.05 o 8 1 0 68.11 68.24 2.32 o 9 1 0 0.32 1.85 1.02 o 0 2 0 5907.70 6581.45 37.28 o 1 2 0 73.13 86.64 1.36 o 2 2 0 115.68 106.55 1.35 o 3 2 0 150.71 143.06 1.30 o 4 2 0 200.07 192.39 1.62 o 5 2 0 252.84 249.90 2.54 o 6 2 0 213.85 209.31 2.27 o 7 2 0 24.89 25.85 1.02 o 8 2 0 2.36 4.06 1.09 o 9 2 0 21.70 24.97 2.52 o 1 3 0 53.09 58.44 1.27 o 2 3 0 164.67 195.95 2.05 o 3 3 0 25.00 26.97 0.93 o 4 3 0 1066.15 1156.48 14.26 o 5 3 0 202.20 196.19 1.67 o 6 3 0 28.49 32.70 0.93 o 7 3 0 43.31 44.59 1.18 o 8 3 0 39.58 39.96 1.04 o 0 4 0 732.67 676.62 17.29 o 1 4 0 1605.24 1563.08 18.64 o 2 4 0 227.70 199.25 3.64 o 3 4 0 90.26 86.05 1.02 o 4 4 0 0.29 4.67 0.88 o 5 4 0 352.57 340.56 5.31 o 6 4 0 98.20 101.75 2.13 o 7 4 0 22.31 24.59 1.02 o 8 4 0 22.67 21.42 1.04 o 1 5 0 0.26 0.69 0.69 o 2 5 0 68.87 79.23 1.06 o 3 5 0 3.36 3.42 0.87 o 4 5 0 116.26 140.63 2.25 o 5 5 0 110.21 103.54 1.33 o 6 5 0 16.76 15.46 0.92 o 7 5 0 22.74 24.75 1.18 o 8 5 0 9.58 9.36 1.29 o 0 6 0 91.71 79.13 3.44 o 1 6 0 114.23 153.14 2.48 o 2 6 0 1072.15 1113.80 13.53 o 3 6 0 81.94 98.72 1.84 o 4 6 0 1016.37 1035.68 22.84 o 5 6 0 436.09 447.97 9.23 o 6 6 0 607.08 630.74 3.93 o 7 6 0 44.32 45.83 1.56 o 8 6 0 40.04 41.86 1.52 o 1 7 0 3.11 5.68 0.84 o 2 7 0 402.98 394.24 9.28 o 3 7 0 548.15 534.40 8.01 o 4 7 0 12.46 13.04 0.99 o 5 7 0 4.49 4.49 0.88 o 6 7 0 53.85 57.27 1.20 o 7 7 0 18.29 16.59 1.18 o 0 8 0 202.07 205.06 6.36 o 1 8 0 280.73 263.91 6.28 o 2 8 0 41.96 39.12 1.01 o 3 8 0 86.51 79.14 1.10 o 4 8 0 12.92 9.91 1.05 o 5 8 0 20.20 15.50 0.94 o 6 8 0 5.24 5.75 1.15 o 7 8 0 19.22 14.30 1.29 o 1 9 0 9.83 12.97 0.93 o 2 9 0 67.61 73.92 1.94 o 3 9 0 45.18 38.13 1.09 o 4 9 0 18.72 18.51 1.03 o 5 9 0 37.58 36.41 1.20 o 6 9 0 0.89 1.94 1.12 o 0 10 0 85.94 92.36 5.95 o 1 10 0 0.23 1.88 1.01 o 2 10 0 9.36 12.01 1.09 o 3 10 0 111.25 109.08 2.85 o 4 10 0 32.35 30.19 1.19 o 5 10 0 0.91 1.61 1.14 o 1 11 0 2.02 4.05 1.09 o 2 11 0 2.76 3.36 1.05 o 3 11 0 1.32 1.59 1.15 o 4 11 0 16.29 16.23 1.14 o 0 12 0 54.79 51.59 2.61 o 1 12 0 26.42 27.02 1.12 o 2 12 0 96.15 94.78 3.09 o -9 1 1 166.34 157.19 8.85 o -8 1 1 0.65 0.71 0.99 o -7 1 1 4.64 5.37 0.89 o -6 1 1 0.02 0.73 0.88 o -5 1 1 53.87 57.95 1.07 o -4 1 1 50.96 60.57 0.94 o -3 1 1 20.93 14.17 0.89 o -2 1 1 2.86 2.58 0.90 o -1 1 1 18.19 18.28 2.16 o 0 1 1 0.53 1.07 1.50 o 1 1 1 3361.37 3411.25 33.84 o 2 1 1 0.01 0.51 0.95 o 3 1 1 430.46 421.54 5.91 o 4 1 1 963.55 1049.18 7.94 o 5 1 1 0.56 1.58 0.76 o 6 1 1 117.63 118.00 2.49 o 7 1 1 0.96 3.39 0.93 o 8 1 1 0.92 0.65 0.98 o -9 2 1 4.29 4.84 1.06 o -8 2 1 273.74 257.97 6.89 o -7 2 1 80.55 79.35 1.30 o -6 2 1 306.62 311.20 4.57 o -5 2 1 61.19 56.65 1.06 o -4 2 1 65.37 42.66 0.93 o -3 2 1 1470.84 1420.57 11.65 o -2 2 1 482.63 366.31 4.88 o -1 2 1 1178.09 1035.22 13.01 o 1 2 1 10.40 30.51 1.22 o 2 2 1 3171.10 2882.59 28.36 o 3 2 1 1389.96 1300.54 15.37 o 4 2 1 102.29 79.19 1.26 o 5 2 1 326.49 308.85 4.22 o 6 2 1 192.48 194.44 1.93 o 7 2 1 28.79 32.48 1.01 o 8 2 1 96.16 94.93 2.83 o -8 3 1 80.30 78.12 2.26 o -7 3 1 25.13 24.02 0.95 o -6 3 1 121.78 116.88 1.37 o -5 3 1 220.30 206.80 3.16 o -4 3 1 647.60 655.37 7.58 o -3 3 1 388.17 458.40 6.52 o -2 3 1 155.85 131.49 1.37 o -1 3 1 1243.00 1367.38 21.51 o 0 3 1 2022.73 1941.13 32.21 o 1 3 1 466.38 502.67 7.57 o 2 3 1 843.92 824.15 6.03 o 3 3 1 4.76 7.64 0.89 o 4 3 1 749.87 781.80 8.76 o 5 3 1 24.04 24.57 0.87 o 6 3 1 408.54 418.23 4.35 o 7 3 1 10.03 10.72 0.92 o 8 3 1 11.89 13.23 1.03 o -8 4 1 47.00 46.40 1.33 o -7 4 1 31.98 31.25 1.23 o -6 4 1 538.66 554.84 5.03 o -5 4 1 1070.92 1099.12 12.32 o -4 4 1 1084.61 1078.45 16.17 o -3 4 1 553.66 561.89 7.06 o -2 4 1 430.68 426.42 7.55 o -1 4 1 406.33 494.02 4.20 o 0 4 1 84.34 88.85 2.13 o 1 4 1 652.86 708.67 12.92 o 2 4 1 58.81 60.63 0.98 o 3 4 1 241.98 261.91 3.30 o 4 4 1 862.34 864.53 10.89 o 5 4 1 877.44 921.46 9.87 o 6 4 1 886.44 886.71 12.18 o 7 4 1 106.26 114.59 2.31 o 8 4 1 16.11 18.23 1.24 o -8 5 1 4.25 2.85 1.16 o -7 5 1 6.37 3.56 0.96 o -6 5 1 57.92 55.51 1.33 o -5 5 1 302.63 297.12 4.75 o -4 5 1 39.67 39.85 1.00 o -3 5 1 52.13 57.70 1.30 o -2 5 1 357.88 351.84 7.12 o -1 5 1 8.74 15.38 0.82 o 0 5 1 4.32 12.01 0.85 o 1 5 1 127.43 117.90 2.96 o 2 5 1 1111.06 1155.55 12.86 o 3 5 1 68.81 62.07 1.42 o 4 5 1 66.27 67.30 0.98 o 5 5 1 0.22 1.24 0.90 o 6 5 1 56.56 59.32 1.53 o 7 5 1 1.05 1.65 0.95 o 8 5 1 11.03 8.74 1.10 o -8 6 1 0.61 0.76 1.22 o -7 6 1 0.00 0.91 1.21 o -6 6 1 20.14 20.13 0.94 o -5 6 1 123.35 118.95 2.47 o -4 6 1 4.73 8.13 0.92 o -3 6 1 17.23 27.89 1.54 o -2 6 1 356.10 344.93 7.73 o -1 6 1 93.87 85.26 1.10 o 0 6 1 5.51 4.74 0.83 o 1 6 1 473.86 520.71 8.80 o 2 6 1 23.77 29.14 0.92 o 3 6 1 20.23 30.29 0.96 o 4 6 1 87.68 90.48 1.17 o 5 6 1 5.11 9.05 1.04 o 6 6 1 2.70 4.77 1.03 o 7 6 1 1.90 3.28 1.18 o -7 7 1 0.08 0.51 1.21 o -6 7 1 18.96 16.24 1.01 o -5 7 1 151.73 147.27 2.47 o -4 7 1 40.76 30.45 0.90 o -3 7 1 368.48 360.11 8.58 o -2 7 1 63.99 69.19 1.12 o -1 7 1 13.65 9.71 0.98 o 0 7 1 129.94 126.10 3.36 o 1 7 1 107.45 126.53 2.16 o 2 7 1 140.41 132.88 2.27 o 3 7 1 182.30 185.04 2.79 o 4 7 1 14.12 13.53 0.87 o 5 7 1 40.22 38.88 0.92 o 6 7 1 0.55 1.68 0.98 o 7 7 1 2.29 1.37 1.16 o -7 8 1 2.78 3.42 1.12 o -6 8 1 224.39 218.53 2.27 o -5 8 1 10.53 12.17 0.98 o -4 8 1 441.53 451.33 8.54 o -3 8 1 212.38 203.68 4.75 o -2 8 1 347.70 363.00 7.84 o -1 8 1 27.60 28.47 1.10 o 0 8 1 350.13 326.85 9.84 o 1 8 1 71.59 64.63 2.14 o 2 8 1 814.72 807.63 15.29 o 3 8 1 2.12 2.85 0.98 o 4 8 1 243.62 243.99 5.88 o 5 8 1 49.86 50.89 1.12 o 6 8 1 98.81 97.16 3.28 o -6 9 1 189.80 175.96 8.08 o -5 9 1 40.11 40.91 1.14 o -4 9 1 12.38 10.89 0.93 o -3 9 1 263.14 261.85 6.34 o -2 9 1 0.83 1.46 0.90 o -1 9 1 98.07 102.14 1.97 o 0 9 1 97.19 97.67 2.09 o 1 9 1 2.74 2.73 1.03 o 2 9 1 3.80 6.38 0.95 o 3 9 1 31.71 27.07 0.97 o 4 9 1 43.67 42.98 1.40 o 5 9 1 5.18 6.11 1.07 o 6 9 1 2.92 3.53 1.20 o -5 10 1 0.13 1.28 1.17 o -4 10 1 48.05 39.97 1.23 o -3 10 1 41.69 38.77 1.12 o -2 10 1 19.89 22.77 1.10 o -1 10 1 180.78 178.24 3.50 o 0 10 1 248.24 249.40 4.69 o 1 10 1 247.88 258.08 5.89 o 2 10 1 153.85 157.54 2.80 o 3 10 1 23.07 19.94 1.16 o 4 10 1 46.36 42.23 1.12 o 5 10 1 15.09 10.68 1.05 o -4 11 1 2.30 1.86 1.40 o -3 11 1 3.51 3.38 0.99 o -2 11 1 11.54 12.05 1.09 o -1 11 1 51.47 43.86 1.13 o 0 11 1 0.55 1.74 1.04 o 1 11 1 3.46 4.18 0.98 o 2 11 1 1.28 3.09 1.10 o 3 11 1 21.97 23.31 1.40 o 4 11 1 3.85 3.86 1.16 o -2 12 1 56.57 45.81 1.46 o -1 12 1 11.16 13.99 1.13 o 0 12 1 2.11 5.13 1.14 o 1 12 1 1.73 5.71 1.13 o 2 12 1 5.55 3.50 1.16 o -9 0 2 0.18 0.29 1.77 o -8 0 2 245.61 248.33 11.25 o -7 0 2 57.79 63.18 1.60 o -6 0 2 363.90 385.96 4.91 o -5 0 2 69.75 71.40 1.83 o -4 0 2 1.50 1.82 1.26 o -3 0 2 74.98 54.66 1.38 o -2 0 2 2841.77 2709.32 67.39 o -1 0 2 8158.15 8179.24 35.24 o 0 0 2 8348.58 7197.44 31.65 o 1 0 2 688.85 777.11 11.99 o 2 0 2 8786.81 8482.65 248.78 o 3 0 2 6717.64 6757.50 81.40 o 4 0 2 313.90 315.38 2.91 o 5 0 2 30.93 22.74 1.15 o 6 0 2 40.20 36.91 1.32 o 7 0 2 4.24 2.17 1.20 o 8 0 2 56.49 57.34 2.80 o -9 1 2 151.60 143.36 4.22 o -8 1 2 2.36 2.99 1.00 o -7 1 2 33.10 33.31 0.95 o -6 1 2 281.93 259.93 2.84 o -5 1 2 50.31 38.82 0.87 o -4 1 2 760.54 720.28 6.93 o -3 1 2 55.34 28.55 1.03 o -2 1 2 2419.08 2279.98 15.55 o -1 1 2 5.08 1.93 1.54 o 0 1 2 338.60 367.40 4.08 o 2 1 2 73.25 114.30 1.39 o 3 1 2 594.01 653.22 5.41 o 4 1 2 681.24 704.80 6.35 o 5 1 2 31.00 39.13 0.99 o 6 1 2 431.12 441.65 7.62 o 7 1 2 25.94 34.73 1.14 o 8 1 2 57.27 58.39 1.93 o -9 2 2 0.15 1.50 1.27 o -8 2 2 92.07 99.50 3.26 o -7 2 2 17.05 18.39 0.98 o -6 2 2 134.09 136.39 2.01 o -5 2 2 177.48 186.21 2.34 o -4 2 2 16.74 18.01 0.92 o -3 2 2 30.34 49.05 1.00 o -2 2 2 3594.22 3637.56 43.66 o -1 2 2 2626.16 2742.89 37.19 o 0 2 2 653.15 698.22 12.37 o 1 2 2 1327.69 1244.93 10.19 o 2 2 2 263.26 281.81 2.81 o 3 2 2 580.96 540.30 4.99 o 4 2 2 0.59 1.65 0.77 o 5 2 2 499.72 486.16 5.46 o 6 2 2 35.57 31.63 0.86 o 7 2 2 4.53 6.76 0.91 o 8 2 2 0.20 1.25 1.05 o -8 3 2 17.14 15.31 1.19 o -7 3 2 57.79 57.37 1.27 o -6 3 2 0.73 2.16 0.86 o -5 3 2 452.73 432.05 3.73 o -4 3 2 37.12 34.53 0.98 o -3 3 2 370.72 358.97 6.28 o -2 3 2 322.05 300.87 4.35 o -1 3 2 1429.93 1375.59 24.54 o 0 3 2 169.46 190.27 5.16 o 1 3 2 309.61 360.09 7.41 o 2 3 2 737.96 769.43 7.76 o 3 3 2 297.84 330.52 3.15 o 4 3 2 1.81 4.43 0.79 o 5 3 2 96.38 99.00 1.00 o 6 3 2 21.96 23.87 0.96 o 7 3 2 2.28 5.09 1.02 o 8 3 2 0.18 0.11 1.06 o -8 4 2 1.51 1.77 1.00 o -7 4 2 92.41 89.08 1.90 o -6 4 2 5.23 7.06 0.95 o -5 4 2 6.74 11.60 1.04 o -4 4 2 284.96 272.65 5.37 o -3 4 2 1160.46 1181.54 17.92 o -2 4 2 14.32 3.58 0.84 o -1 4 2 1.48 1.76 0.79 o 0 4 2 75.80 88.95 1.17 o 1 4 2 19.57 31.72 1.25 o 2 4 2 392.29 355.27 3.67 o 3 4 2 1296.45 1287.63 16.07 o 4 4 2 81.13 65.72 1.38 o 5 4 2 90.27 82.90 1.25 o 6 4 2 0.44 1.41 0.98 o 7 4 2 18.53 17.79 0.99 o 8 4 2 45.61 40.58 1.26 o -8 5 2 141.03 132.12 4.37 o -7 5 2 5.57 5.38 1.02 o -6 5 2 324.70 308.68 5.16 o -5 5 2 233.67 218.75 3.63 o -4 5 2 1168.28 1095.04 19.74 o -3 5 2 145.41 95.99 1.94 o -2 5 2 244.38 217.57 3.30 o -1 5 2 442.21 528.42 6.97 o 0 5 2 2317.89 2332.25 38.97 o 1 5 2 394.30 480.75 8.01 o 2 5 2 1593.43 1611.05 22.34 o 3 5 2 921.65 889.01 8.49 o 4 5 2 9.31 12.11 0.86 o 5 5 2 38.96 37.50 1.00 o 6 5 2 300.11 307.00 4.61 o 7 5 2 0.46 1.55 1.01 o 8 5 2 7.24 5.73 1.05 o -8 6 2 4.31 4.34 1.11 o -7 6 2 36.81 42.72 1.41 o -6 6 2 289.54 299.78 4.16 o -5 6 2 17.23 22.80 1.04 o -4 6 2 563.77 597.59 5.25 o -3 6 2 952.89 1011.70 17.62 o -2 6 2 240.01 259.80 4.01 o -1 6 2 780.11 808.42 16.16 o 0 6 2 14.15 13.98 0.93 o 1 6 2 118.16 110.29 4.12 o 2 6 2 388.51 401.37 5.53 o 3 6 2 23.01 25.21 0.90 o 4 6 2 834.24 846.92 10.70 o 5 6 2 240.78 242.32 3.21 o 6 6 2 278.32 278.85 4.17 o 7 6 2 86.17 96.65 3.34 o -7 7 2 4.30 5.98 1.12 o -6 7 2 161.00 155.70 3.42 o -5 7 2 57.05 54.80 1.25 o -4 7 2 251.14 253.21 4.33 o -3 7 2 119.19 123.62 1.22 o -2 7 2 79.73 86.38 1.41 o -1 7 2 229.29 240.81 2.70 o 0 7 2 439.42 454.90 9.61 o 1 7 2 8.74 9.21 0.75 o 2 7 2 89.61 91.72 1.33 o 3 7 2 34.16 31.10 0.95 o 4 7 2 91.20 93.60 1.89 o 5 7 2 17.91 17.54 1.01 o 6 7 2 31.08 30.69 1.15 o 7 7 2 0.82 2.79 1.06 o -7 8 2 15.00 13.99 1.37 o -6 8 2 87.07 86.28 1.73 o -5 8 2 17.90 20.90 1.15 o -4 8 2 10.69 9.03 0.92 o -3 8 2 57.48 48.60 1.09 o -2 8 2 177.49 177.25 3.11 o -1 8 2 555.04 544.71 9.12 o 0 8 2 251.57 243.34 5.27 o 1 8 2 100.44 98.08 1.85 o 2 8 2 116.76 118.74 1.21 o 3 8 2 9.01 12.13 0.91 o 4 8 2 246.41 215.41 3.96 o 5 8 2 0.88 2.61 1.14 o 6 8 2 32.10 37.60 2.12 o -6 9 2 0.21 0.24 1.10 o -5 9 2 32.36 30.10 1.25 o -4 9 2 2.25 2.57 0.94 o -3 9 2 154.76 153.05 3.44 o -2 9 2 11.60 11.43 0.95 o -1 9 2 16.92 13.50 0.96 o 0 9 2 50.11 49.46 1.06 o 1 9 2 1.36 1.99 0.87 o 2 9 2 8.44 10.14 0.88 o 3 9 2 48.87 46.29 1.00 o 4 9 2 3.57 4.62 0.99 o 5 9 2 27.15 28.51 1.14 o 6 9 2 0.28 0.56 1.09 o -5 10 2 4.54 3.90 1.28 o -4 10 2 110.18 100.74 1.75 o -3 10 2 90.54 91.75 2.50 o -2 10 2 9.79 11.73 1.05 o -1 10 2 26.19 25.50 1.12 o 0 10 2 2.87 3.86 0.97 o 1 10 2 0.34 1.42 1.09 o 2 10 2 28.14 33.86 1.43 o 3 10 2 42.19 47.46 1.51 o 4 10 2 1.44 2.65 0.98 o 5 10 2 38.48 34.91 1.76 o -4 11 2 9.35 8.05 1.07 o -3 11 2 23.73 19.05 1.10 o -2 11 2 80.20 77.27 2.03 o -1 11 2 6.98 6.23 0.99 o 0 11 2 74.71 79.23 1.59 o 1 11 2 10.69 13.49 1.05 o 2 11 2 85.13 95.76 1.61 o 3 11 2 6.28 7.78 1.18 o 4 11 2 101.12 94.70 3.81 o -2 12 2 16.36 19.64 1.28 o -1 12 2 10.34 7.96 1.15 o 0 12 2 45.77 51.97 1.28 o 1 12 2 55.44 59.88 2.38 o 2 12 2 27.46 22.81 1.28 o -9 1 3 93.31 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