#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181058 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213866.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_2213866_Fobs loop_ _publ_author_name 'Qadeer, Ghulam' 'Rama, Nasim Hasan' 'Chen, Wen-Tong' _publ_section_title ; 2-(2,4-Dichlorophenylsulfanyl)acetohydrazide ; _journal_coeditor_code KP2105 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2932 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.802 _cell_angle_beta 90.140 _cell_angle_gamma 98.492 _cell_length_a 7.3504 _cell_length_b 8.1329 _cell_length_c 8.5455 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file kp2105Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.01 _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 0 845.06 800.85 7.09 o 2 0 0 3516.89 3727.46 31.53 o 3 0 0 84.70 75.24 1.61 o 4 0 0 908.08 1052.86 10.37 o 5 0 0 337.80 350.53 6.26 o 6 0 0 0.00 -0.40 1.26 o 7 0 0 40.62 45.98 2.47 o 8 0 0 3.32 3.36 2.10 o -8 1 0 1.61 1.67 2.22 o -7 1 0 15.96 19.53 3.10 o -6 1 0 15.96 17.08 3.91 o -5 1 0 7.92 7.26 1.50 o -4 1 0 123.97 132.06 2.51 o -3 1 0 2035.37 1986.64 14.36 o -2 1 0 0.05 0.28 0.32 o -1 1 0 236.74 203.46 3.15 o 1 1 0 1081.13 1255.13 8.95 o 2 1 0 1981.57 2085.18 14.82 o 3 1 0 111.37 174.80 2.76 o 4 1 0 4.21 10.82 1.09 o 5 1 0 49.91 46.87 1.96 o 6 1 0 145.26 151.06 3.49 o 7 1 0 207.91 203.09 10.87 o 8 1 0 33.05 26.29 3.93 o -8 2 0 18.42 13.83 3.13 o -7 2 0 11.69 10.25 2.29 o -6 2 0 30.36 33.61 1.96 o -5 2 0 16.47 17.64 1.47 o -4 2 0 0.18 -0.12 0.64 o -3 2 0 49.92 51.93 1.65 o -2 2 0 1569.73 1582.87 11.46 o -1 2 0 4637.14 4505.59 38.33 o 0 2 0 483.53 471.09 4.68 o 1 2 0 79.50 77.37 1.27 o 2 2 0 657.43 645.73 5.21 o 3 2 0 501.01 525.65 4.89 o 4 2 0 594.33 621.60 7.10 o 5 2 0 3.66 0.80 1.45 o 6 2 0 59.26 58.09 3.40 o 7 2 0 20.03 15.25 2.22 o 8 2 0 35.82 30.54 2.94 o -8 3 0 61.44 57.34 3.97 o -7 3 0 11.74 7.52 2.57 o -6 3 0 198.44 221.69 3.93 o -5 3 0 1.50 1.73 0.92 o -4 3 0 57.84 57.28 1.80 o -3 3 0 88.77 101.60 1.55 o -2 3 0 19.24 18.48 2.32 o -1 3 0 0.75 -0.32 0.50 o 0 3 0 519.75 536.42 8.33 o 1 3 0 32.56 34.06 1.15 o 2 3 0 375.40 380.98 4.01 o 3 3 0 110.21 94.07 1.92 o 4 3 0 104.07 117.54 4.06 o 5 3 0 0.78 1.83 1.34 o 6 3 0 77.47 71.60 2.87 o 7 3 0 16.27 11.37 2.32 o -8 4 0 2.60 2.52 2.91 o -7 4 0 10.08 14.88 2.94 o -6 4 0 2.66 1.35 1.43 o -5 4 0 9.99 6.42 1.32 o -4 4 0 58.48 56.80 1.95 o -3 4 0 0.34 0.39 0.83 o -2 4 0 145.29 145.33 7.77 o -1 4 0 295.91 251.57 3.45 o 0 4 0 217.04 243.26 3.26 o 1 4 0 349.49 319.83 4.11 o 2 4 0 24.92 25.77 1.42 o 3 4 0 72.34 84.01 1.79 o 4 4 0 3.40 3.19 2.40 o 5 4 0 22.30 22.66 3.96 o 6 4 0 49.51 55.15 3.86 o 7 4 0 2.95 0.36 2.25 o -8 5 0 9.33 5.73 3.13 o -7 5 0 9.83 8.91 2.07 o -6 5 0 31.89 36.53 2.28 o -5 5 0 61.32 54.45 2.33 o -4 5 0 127.60 132.14 3.00 o -3 5 0 2.17 1.02 1.02 o -2 5 0 134.95 108.44 3.29 o -1 5 0 1.39 1.82 0.64 o 0 5 0 129.36 124.19 1.99 o 1 5 0 167.27 159.60 2.94 o 2 5 0 57.21 57.13 2.02 o 3 5 0 161.50 150.12 4.82 o 4 5 0 32.21 32.74 3.13 o 5 5 0 17.44 20.63 2.20 o 6 5 0 0.44 0.58 2.04 o -7 6 0 8.38 5.47 2.14 o -6 6 0 1.26 0.17 1.69 o -5 6 0 0.53 0.55 1.42 o -4 6 0 3.35 2.81 1.33 o -3 6 0 22.19 21.51 1.64 o -2 6 0 41.18 43.05 2.87 o -1 6 0 0.02 0.27 1.06 o 0 6 0 65.03 63.11 2.17 o 1 6 0 0.06 -0.38 1.17 o 2 6 0 78.39 83.30 2.64 o 4 6 0 5.67 4.50 2.57 o 5 6 0 35.10 31.11 3.80 o -6 7 0 0.08 0.42 1.96 o -5 7 0 3.47 2.82 1.69 o -4 7 0 22.96 21.51 5.25 o -3 7 0 0.57 1.18 1.39 o -2 7 0 7.13 5.98 1.49 o -1 7 0 0.87 1.20 1.37 o 0 7 0 1.12 1.01 1.39 o 1 7 0 1.10 -0.56 1.40 o 2 7 0 0.26 0.63 2.20 o 3 7 0 0.05 1.32 2.84 o 4 7 0 28.93 33.56 4.08 o 5 7 0 0.04 -0.47 3.38 o -5 8 0 5.17 3.61 1.98 o -4 8 0 1.05 0.61 1.72 o -3 8 0 0.22 1.78 1.68 o -2 8 0 0.19 0.31 1.63 o -1 8 0 16.98 16.76 2.04 o 0 8 0 0.01 -0.47 1.61 o 1 8 0 1.43 0.60 1.78 o -4 9 0 0.01 -0.67 2.03 o -3 9 0 5.20 3.82 2.09 o -2 9 0 1.81 1.96 2.10 o -1 9 0 18.37 20.03 2.43 o 0 9 0 0.09 0.72 2.00 o 1 9 0 28.97 31.69 5.21 o -1 -9 1 0.28 -0.74 3.18 o 0 -9 1 4.72 7.90 2.31 o 1 -9 1 0.48 -0.47 1.99 o 2 -9 1 9.47 8.79 2.14 o 3 -9 1 8.41 8.98 2.20 o 4 -9 1 0.01 0.27 2.11 o -1 -8 1 5.06 3.91 1.88 o 0 -8 1 13.54 13.84 3.26 o 1 -8 1 43.07 48.45 6.34 o 2 -8 1 19.51 19.10 2.02 o 3 -8 1 7.69 4.87 1.78 o 4 -8 1 2.97 1.31 1.73 o 5 -8 1 5.13 4.67 1.97 o -5 -7 1 4.94 4.99 3.64 o -4 -7 1 5.12 5.63 3.20 o -3 -7 1 4.34 3.35 2.91 o -1 -7 1 20.79 20.82 2.60 o 0 -7 1 175.29 196.50 4.53 o 1 -7 1 37.71 40.51 2.18 o 2 -7 1 33.90 39.84 2.14 o 3 -7 1 0.40 -0.58 1.38 o 4 -7 1 0.01 0.62 1.45 o 5 -7 1 57.05 50.19 5.09 o 6 -7 1 1.37 1.08 1.97 o -5 -6 1 25.39 27.17 3.86 o -4 -6 1 63.23 68.72 4.28 o -3 -6 1 84.36 89.21 4.21 o -2 -6 1 11.09 8.13 2.33 o -1 -6 1 41.86 44.91 1.89 o 0 -6 1 174.23 191.95 3.58 o 1 -6 1 11.36 14.16 1.42 o 2 -6 1 72.66 81.13 2.45 o 3 -6 1 1.26 0.08 1.17 o 4 -6 1 77.72 71.09 6.92 o 5 -6 1 0.58 0.55 1.45 o 6 -6 1 9.27 8.96 1.94 o 7 -6 1 29.52 34.04 2.70 o -6 -5 1 2.71 0.88 2.09 o -5 -5 1 52.15 43.52 2.73 o -4 -5 1 0.25 -0.62 1.39 o -3 -5 1 30.03 27.04 2.65 o -2 -5 1 13.76 15.77 1.32 o -1 -5 1 36.64 37.90 1.65 o 0 -5 1 1.89 5.58 0.94 o 1 -5 1 156.11 140.00 2.73 o 2 -5 1 18.95 14.79 1.23 o 3 -5 1 60.80 56.89 2.50 o 4 -5 1 175.23 199.05 3.66 o 5 -5 1 3.29 3.87 2.37 o 6 -5 1 20.47 23.83 4.98 o 7 -5 1 5.32 5.54 2.00 o 8 -5 1 7.05 4.48 3.43 o -7 -4 1 0.21 -0.02 2.06 o -6 -4 1 19.41 19.13 2.10 o -5 -4 1 11.54 7.43 1.66 o -4 -4 1 90.68 92.74 2.67 o -3 -4 1 74.80 76.28 9.70 o -2 -4 1 1.66 2.50 0.96 o -1 -4 1 11.75 12.43 0.94 o 0 -4 1 51.18 60.71 2.07 o 1 -4 1 54.63 58.41 3.03 o 2 -4 1 68.86 63.27 1.74 o 3 -4 1 73.37 68.06 1.93 o 4 -4 1 1.85 0.51 0.98 o 5 -4 1 21.15 25.06 3.98 o 6 -4 1 30.09 34.79 3.69 o 7 -4 1 173.63 186.84 4.23 o 8 -4 1 1.36 -0.42 2.86 o -7 -3 1 11.50 17.23 2.49 o -6 -3 1 92.84 101.76 3.35 o -5 -3 1 25.81 26.06 1.87 o -4 -3 1 267.82 303.54 4.58 o -3 -3 1 0.25 0.87 0.62 o -2 -3 1 803.97 812.74 7.90 o -1 -3 1 506.69 527.49 5.54 o 0 -3 1 4.80 1.85 0.52 o 1 -3 1 495.85 403.06 4.64 o 2 -3 1 399.92 354.08 7.52 o 3 -3 1 463.47 428.26 3.88 o 4 -3 1 107.13 93.76 1.72 o 5 -3 1 134.32 130.97 2.30 o 6 -3 1 0.35 -0.09 1.36 o 7 -3 1 31.76 33.16 3.08 o 8 -3 1 6.43 1.08 2.65 o -8 -2 1 1.02 1.39 2.39 o -7 -2 1 58.31 72.26 3.04 o -6 -2 1 12.38 10.23 1.63 o -5 -2 1 119.30 131.90 3.08 o -4 -2 1 351.56 349.53 4.82 o -3 -2 1 16.90 15.49 1.45 o -2 -2 1 1170.56 1137.94 8.54 o -1 -2 1 1.07 0.49 0.35 o 0 -2 1 2785.25 2746.60 30.55 o 1 -2 1 730.57 742.27 6.89 o 2 -2 1 162.34 159.75 1.73 o 3 -2 1 56.73 50.61 1.14 o 4 -2 1 153.72 142.92 5.36 o 5 -2 1 29.19 26.50 4.30 o 6 -2 1 121.22 133.34 3.11 o 7 -2 1 0.84 0.51 1.65 o 8 -2 1 9.21 12.23 2.86 o -8 -1 1 12.11 9.01 2.22 o -7 -1 1 9.81 6.09 1.78 o -6 -1 1 5.07 4.90 1.45 o -5 -1 1 228.21 237.11 3.98 o -4 -1 1 19.59 18.50 1.27 o -3 -1 1 1270.70 1202.57 11.40 o -2 -1 1 64.83 67.18 2.22 o -1 -1 1 660.98 563.87 5.36 o 0 -1 1 31.63 26.40 0.83 o 1 -1 1 0.50 -0.23 0.23 o 2 -1 1 1773.86 1737.96 15.82 o 3 -1 1 764.35 791.99 7.70 o 4 -1 1 107.23 94.83 2.07 o 5 -1 1 476.10 509.76 6.11 o 6 -1 1 210.47 217.23 6.23 o 7 -1 1 250.09 264.25 5.29 o 8 -1 1 0.37 2.49 2.02 o -8 0 1 10.64 14.26 4.95 o -7 0 1 17.40 14.39 1.95 o -6 0 1 0.77 -0.47 1.32 o -5 0 1 134.46 135.12 6.18 o -4 0 1 19.60 17.22 2.06 o -3 0 1 258.06 237.19 3.33 o -2 0 1 149.23 153.62 1.87 o -1 0 1 76.58 60.38 1.30 o 1 0 1 2271.76 2346.84 26.67 o 2 0 1 554.89 630.61 6.00 o 3 0 1 119.61 126.83 3.80 o 4 0 1 344.18 377.66 4.66 o 5 0 1 10.36 9.25 1.22 o 6 0 1 9.49 7.80 1.48 o 7 0 1 24.43 26.88 7.01 o 8 0 1 15.47 10.85 2.21 o -8 1 1 113.36 127.76 4.12 o -7 1 1 13.76 11.59 1.86 o -6 1 1 14.09 15.10 1.61 o -5 1 1 17.47 18.52 1.05 o -4 1 1 78.87 91.02 2.01 o -3 1 1 541.31 541.59 4.58 o -2 1 1 542.24 533.77 4.86 o -1 1 1 89.79 103.13 1.38 o 0 1 1 183.11 149.74 2.28 o 1 1 1 117.34 135.00 3.22 o 2 1 1 834.52 926.93 9.94 o 3 1 1 369.89 385.21 3.59 o 4 1 1 81.19 85.21 2.89 o 5 1 1 50.32 53.11 1.99 o 6 1 1 8.83 8.88 1.87 o 7 1 1 5.68 5.53 1.91 o 8 1 1 2.53 2.93 2.27 o -8 2 1 9.49 9.06 2.82 o -7 2 1 6.08 6.44 1.75 o -6 2 1 162.29 160.92 8.63 o -5 2 1 250.12 269.89 3.25 o -4 2 1 265.73 248.87 2.86 o -3 2 1 720.49 693.17 8.15 o -2 2 1 242.21 202.04 3.65 o -1 2 1 18498.30 16399.79 231.38 o 0 2 1 5008.25 4586.05 45.96 o 1 2 1 1772.37 1726.90 26.66 o 2 2 1 89.76 121.12 2.09 o 3 2 1 493.82 533.90 4.73 o 4 2 1 87.96 80.31 1.96 o 5 2 1 14.62 19.94 1.58 o 6 2 1 65.48 80.47 6.58 o 7 2 1 11.94 9.37 1.99 o 8 2 1 5.74 9.89 2.54 o -8 3 1 12.68 10.60 2.89 o -7 3 1 7.86 12.56 2.59 o -6 3 1 1.74 -0.25 1.29 o -5 3 1 3.66 2.24 0.94 o -4 3 1 733.00 736.63 10.37 o -3 3 1 3.69 1.21 0.60 o -2 3 1 165.89 163.24 2.51 o -1 3 1 17.73 12.95 0.62 o 0 3 1 361.68 356.77 4.11 o 1 3 1 1085.97 1060.54 10.37 o 2 3 1 231.24 252.31 2.76 o 3 3 1 6.07 3.05 0.75 o 4 3 1 45.83 41.91 1.39 o 5 3 1 195.48 204.08 3.91 o 6 3 1 81.89 70.85 4.43 o 7 3 1 75.93 77.54 3.30 o -8 4 1 12.24 14.85 3.30 o -7 4 1 19.22 19.95 3.04 o -6 4 1 1.66 -0.02 1.46 o -5 4 1 0.26 0.01 1.22 o -4 4 1 6.73 5.56 1.16 o -3 4 1 160.37 153.48 2.53 o -2 4 1 2658.08 2630.02 23.09 o -1 4 1 0.21 0.35 0.54 o 0 4 1 362.32 380.57 3.65 o 1 4 1 120.34 111.77 2.28 o 2 4 1 683.65 702.61 8.18 o 3 4 1 283.06 283.05 5.27 o 4 4 1 47.46 50.59 2.06 o 5 4 1 82.28 88.43 2.93 o 6 4 1 20.51 16.73 2.09 o 7 4 1 30.49 33.22 2.86 o -7 5 1 34.76 36.65 2.58 o -6 5 1 8.35 10.36 1.75 o -5 5 1 2.74 2.70 2.46 o -4 5 1 0.04 -0.08 1.14 o -3 5 1 0.02 0.24 0.99 o -2 5 1 0.63 0.31 0.94 o -1 5 1 211.58 204.33 3.18 o 0 5 1 64.62 56.57 3.53 o 1 5 1 79.52 90.54 2.54 o 2 5 1 25.32 25.09 1.61 o 3 5 1 4.29 7.79 1.69 o 4 5 1 18.17 17.11 2.54 o 5 5 1 79.44 81.20 3.01 o 6 5 1 29.85 28.41 2.65 o -7 6 1 0.40 0.79 2.02 o -6 6 1 0.28 -0.04 1.68 o -5 6 1 4.44 3.73 1.56 o -4 6 1 5.69 5.88 1.45 o -3 6 1 3.09 3.61 1.27 o -2 6 1 1.63 8.28 4.42 o -1 6 1 47.80 54.37 5.35 o 0 6 1 6.72 5.17 1.79 o 1 6 1 0.19 -0.16 0.97 o 2 6 1 0.12 1.07 1.34 o 3 6 1 2.19 2.99 2.22 o 4 6 1 0.72 0.59 2.59 o 5 6 1 17.13 14.09 3.47 o -6 7 1 10.32 10.03 3.57 o -5 7 1 7.45 7.65 1.86 o -4 7 1 4.94 3.75 1.60 o -3 7 1 9.28 10.05 1.63 o -2 7 1 1.79 1.48 1.37 o -1 7 1 7.66 7.69 1.83 o 0 7 1 12.75 14.22 1.91 o 1 7 1 29.87 27.86 3.70 o 2 7 1 21.69 22.05 2.04 o 3 7 1 9.81 8.62 2.79 o 4 7 1 0.87 0.05 2.91 o -5 8 1 0.43 0.61 1.96 o -4 8 1 1.22 1.16 1.85 o -3 8 1 2.79 3.29 1.72 o -2 8 1 4.39 3.68 1.77 o -1 8 1 10.99 9.49 1.92 o 0 8 1 0.49 -0.35 1.62 o 1 8 1 15.84 16.61 2.12 o 2 8 1 0.94 0.58 2.02 o -4 9 1 0.97 0.92 2.12 o -3 9 1 0.31 0.36 2.08 o -2 9 1 0.09 -0.60 2.04 o -1 9 1 0.52 0.25 2.00 o 0 9 1 0.41 0.61 2.04 o 1 9 1 0.90 0.46 2.18 o -1 -9 2 0.01 -1.13 3.45 o 0 -9 2 21.51 29.25 2.78 o 1 -9 2 0.28 -0.24 2.00 o 2 -9 2 4.40 4.87 2.16 o 3 -9 2 9.29 6.47 2.17 o 4 -9 2 0.40 -0.12 2.12 o 0 -8 2 3.67 2.12 1.79 o 1 -8 2 4.35 3.11 1.81 o 2 -8 2 1.55 1.25 1.71 o 3 -8 2 2.96 1.86 1.75 o 4 -8 2 14.46 9.32 2.01 o 5 -8 2 0.30 0.20 1.88 o -4 -7 2 0.03 0.46 3.11 o -3 -7 2 3.54 1.79 2.91 o -1 -7 2 0.04 0.08 2.05 o 0 -7 2 1.90 2.18 1.47 o 1 -7 2 2.91 2.30 1.41 o 2 -7 2 122.13 127.73 3.31 o 3 -7 2 5.28 2.55 1.69 o 4 -7 2 8.25 9.53 1.72 o 5 -7 2 4.25 3.50 1.76 o 6 -7 2 1.32 1.22 1.92 o -5 -6 2 5.13 7.95 3.40 o -4 -6 2 38.85 35.46 3.58 o -3 -6 2 373.71 385.13 8.57 o -2 -6 2 0.00 1.27 2.08 o -1 -6 2 39.91 37.43 1.83 o 0 -6 2 39.02 46.42 2.87 o 1 -6 2 134.43 134.45 3.02 o 2 -6 2 35.87 30.53 1.78 o 3 -6 2 2.10 1.83 1.50 o 4 -6 2 5.40 2.82 1.45 o 5 -6 2 0.57 1.40 1.53 o 6 -6 2 0.02 0.93 1.82 o 7 -6 2 10.44 4.82 2.22 o -6 -5 2 45.65 52.29 3.40 o -5 -5 2 13.95 13.11 2.07 o -4 -5 2 51.02 56.29 3.01 o -3 -5 2 179.85 197.53 5.63 o -2 -5 2 273.84 283.26 4.12 o -1 -5 2 564.13 595.62 6.77 o 0 -5 2 383.49 397.60 9.13 o 1 -5 2 19.75 19.88 1.30 o 2 -5 2 10.58 7.22 1.64 o 3 -5 2 31.00 29.89 1.64 o 4 -5 2 225.44 217.80 4.16 o 5 -5 2 18.97 17.76 1.74 o 6 -5 2 21.44 21.67 2.05 o 7 -5 2 7.14 8.79 3.60 o -7 -4 2 30.73 30.28 2.83 o -6 -4 2 62.33 73.17 6.59 o -5 -4 2 28.18 26.80 2.09 o -4 -4 2 588.02 610.91 7.63 o -3 -4 2 1.21 1.25 1.14 o -2 -4 2 339.58 309.94 4.91 o -1 -4 2 412.04 426.49 4.97 o 0 -4 2 487.11 496.30 10.37 o 1 -4 2 724.84 682.17 6.51 o 2 -4 2 8.79 13.23 3.05 o 3 -4 2 383.20 356.64 4.72 o 4 -4 2 17.71 17.06 2.21 o 5 -4 2 111.62 118.24 2.93 o 6 -4 2 109.73 116.41 3.93 o 7 -4 2 124.88 139.99 5.55 o 8 -4 2 9.80 6.32 3.38 o -7 -3 2 0.59 0.11 2.12 o -6 -3 2 27.50 19.79 2.66 o -5 -3 2 4.80 5.79 1.53 o -4 -3 2 155.26 183.62 3.55 o -3 -3 2 10.58 6.57 1.09 o -2 -3 2 638.14 681.84 11.08 o -1 -3 2 88.38 86.52 1.76 o 0 -3 2 992.97 898.83 8.69 o 1 -3 2 22.25 23.53 1.01 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