#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235927.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_2235927_Fobs loop_ _publ_author_name 'Abduelftah, Halema Shaban' 'Ali, Amna Qasem' 'Eltayeb, Naser Eltaher' 'Teoh, Siang Guan' 'Fun, Hoong-Kun' _publ_section_title ; (E)-N-Ethyl-2-[(E)-3-(hydroxyimino)butan-2-ylidene]hydrazinecarbothioamide ; _journal_coeditor_code NG5276 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2552 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.309 _cell_angle_beta 76.318 _cell_angle_gamma 86.420 _cell_length_a 5.7065 _cell_length_b 9.0632 _cell_length_c 10.7109 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.6355 _[local]_cod_data_source_file ng5276Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_l3_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 61.15 _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 0 161.37 187.56 3.38 o 2 0 0 353.02 381.96 5.50 o 3 0 0 6.57 8.42 0.41 o 4 0 0 17.96 22.56 0.70 o 5 0 0 108.65 125.42 2.18 o 6 0 0 37.75 40.42 0.83 o 7 0 0 157.16 154.49 2.44 o 8 0 0 51.99 52.02 1.52 o -8 1 0 40.69 43.73 2.83 o -7 1 0 25.93 27.47 1.73 o -6 1 0 0.14 -0.04 0.25 o -5 1 0 0.95 0.22 0.22 o -4 1 0 323.73 370.53 4.86 o -3 1 0 0.79 0.01 0.16 o -2 1 0 510.32 536.91 12.57 o -1 1 0 11.46 14.84 0.76 o 1 1 0 1023.89 977.17 21.84 o 3 1 0 1404.66 1615.24 14.79 o 4 1 0 152.37 130.41 1.34 o 5 1 0 39.09 38.77 0.78 o 6 1 0 2.82 4.27 0.38 o 7 1 0 43.44 45.36 0.86 o 8 1 0 47.21 47.50 1.14 o -8 2 0 89.29 84.73 2.05 o -7 2 0 30.40 33.31 0.95 o -6 2 0 93.81 97.91 1.83 o -5 2 0 81.38 82.99 1.42 o -4 2 0 31.66 32.45 0.54 o -3 2 0 3.80 3.92 0.16 o -2 2 0 82.15 84.95 1.11 o 0 2 0 27.81 32.71 0.91 o 1 2 0 729.48 784.18 10.42 o 2 2 0 0.20 0.09 0.06 o 3 2 0 24.25 32.59 0.72 o 4 2 0 69.65 91.43 1.03 o 5 2 0 3.23 4.33 0.24 o 6 2 0 125.35 117.58 1.41 o 7 2 0 33.18 34.43 0.79 o 8 2 0 10.51 11.37 0.61 o -8 3 0 15.46 17.55 0.88 o -7 3 0 3.61 4.69 0.99 o -6 3 0 15.01 16.25 0.75 o -5 3 0 16.37 18.50 0.42 o -4 3 0 74.42 75.67 0.84 o -3 3 0 260.24 285.55 2.59 o -2 3 0 34.39 29.69 0.66 o 0 3 0 757.92 742.43 8.33 o 2 3 0 2357.62 2496.71 79.35 o 4 3 0 242.09 240.50 2.57 o 5 3 0 49.45 40.38 0.71 o 6 3 0 7.61 6.87 0.35 o 7 3 0 36.42 36.51 0.73 o 8 3 0 1.26 1.72 0.40 o -8 4 0 5.83 6.81 0.54 o -7 4 0 40.92 38.65 1.02 o -6 4 0 85.52 89.30 1.97 o -5 4 0 64.63 60.08 1.04 o -4 4 0 23.88 23.33 0.58 o -3 4 0 1.32 0.87 0.54 o -2 4 0 3283.91 3663.63 53.53 o -1 4 0 2.91 5.56 0.34 o 0 4 0 206.08 190.44 2.13 o 1 4 0 56.14 48.55 0.66 o 2 4 0 171.09 152.78 1.72 o 3 4 0 19.33 28.58 0.72 o 4 4 0 19.95 17.68 0.50 o 5 4 0 34.92 23.03 0.59 o 6 4 0 0.00 3.95 0.71 o 7 4 0 0.14 0.23 0.21 o 8 4 0 23.18 24.96 1.05 o -8 5 0 0.37 0.15 0.29 o -7 5 0 11.43 11.46 0.74 o -6 5 0 1.27 1.37 0.25 o -5 5 0 105.85 107.34 1.84 o -4 5 0 159.42 157.05 2.45 o -3 5 0 69.82 41.10 5.97 o -2 5 0 14.51 9.64 0.48 o -1 5 0 320.31 305.53 2.90 o 0 5 0 267.46 275.23 3.81 o 1 5 0 1524.95 1638.23 12.78 o 2 5 0 466.05 460.72 4.15 o 3 5 0 382.69 372.37 8.40 o 4 5 0 232.19 196.34 2.33 o 5 5 0 10.14 11.97 0.58 o 6 5 0 3.07 2.95 0.32 o 7 5 0 0.05 0.40 0.24 o 8 5 0 206.31 206.77 3.01 o -7 6 0 37.11 35.67 1.03 o -6 6 0 34.40 30.92 1.38 o -5 6 0 27.23 28.34 0.87 o -4 6 0 5.63 5.04 0.43 o -3 6 0 583.34 630.33 7.19 o -2 6 0 73.00 79.33 1.34 o -1 6 0 4.96 3.50 0.20 o 0 6 0 21.91 16.93 0.39 o 1 6 0 128.05 118.07 1.30 o 2 6 0 5.39 8.57 0.45 o 3 6 0 40.47 41.18 0.74 o 4 6 0 0.25 0.71 0.21 o 5 6 0 42.18 43.13 0.94 o 6 6 0 22.19 21.70 0.77 o 7 6 0 108.22 113.43 1.94 o -7 7 0 1.74 2.34 0.35 o -6 7 0 53.39 51.40 1.12 o -5 7 0 75.74 76.61 1.93 o -4 7 0 64.23 67.82 1.67 o -3 7 0 0.45 0.51 0.21 o -2 7 0 218.22 210.31 2.82 o -1 7 0 63.53 61.28 0.83 o 0 7 0 455.32 480.93 4.30 o 1 7 0 179.19 181.91 1.89 o 2 7 0 221.04 225.42 2.26 o 3 7 0 283.28 263.39 2.74 o 4 7 0 50.33 51.29 1.04 o 5 7 0 9.74 7.69 0.53 o 6 7 0 3.03 3.41 0.52 o 7 7 0 142.24 138.41 2.48 o -7 8 0 6.13 4.12 0.99 o -6 8 0 8.78 11.00 0.73 o -5 8 0 3.47 2.83 0.43 o -4 8 0 102.06 97.19 2.12 o -3 8 0 123.81 120.74 2.37 o -2 8 0 16.97 18.30 0.78 o -1 8 0 2.77 2.88 0.22 o 0 8 0 29.18 30.45 0.84 o 1 8 0 11.07 14.50 0.54 o 2 8 0 15.54 16.89 0.57 o 3 8 0 4.31 6.64 0.42 o 4 8 0 87.32 85.61 1.60 o 5 8 0 76.45 75.30 1.54 o 6 8 0 232.33 233.02 3.34 o -6 9 0 21.05 23.92 1.03 o -5 9 0 26.73 27.47 1.09 o -4 9 0 1.32 0.66 0.31 o -3 9 0 129.03 130.07 2.28 o -2 9 0 6.43 5.87 0.59 o -1 9 0 79.96 81.70 1.42 o 0 9 0 31.41 29.25 0.87 o 1 9 0 47.56 51.73 1.22 o 2 9 0 157.92 152.84 2.47 o 3 9 0 38.75 39.78 0.92 o 4 9 0 23.75 19.88 0.75 o 5 9 0 6.22 6.78 0.57 o 6 9 0 61.57 59.37 1.61 o -5 10 0 19.08 14.05 0.84 o -4 10 0 77.53 69.04 1.64 o -3 10 0 26.77 27.20 0.94 o -2 10 0 12.83 10.78 0.61 o -1 10 0 1.64 3.59 0.53 o 0 10 0 23.23 23.44 0.81 o 1 10 0 0.05 0.59 0.27 o 2 10 0 1.45 1.87 0.51 o 3 10 0 56.98 59.71 1.48 o 4 10 0 81.22 79.74 1.47 o 5 10 0 255.79 255.85 4.46 o -5 11 0 0.01 -0.05 0.41 o -4 11 0 46.21 47.62 1.62 o -3 11 0 0.64 0.68 0.39 o -2 11 0 9.53 8.38 0.73 o -1 11 0 0.08 -0.23 0.37 o 0 11 0 0.96 1.36 0.33 o 1 11 0 43.40 44.42 1.21 o 2 11 0 6.17 6.13 0.78 o 3 11 0 10.42 9.79 0.96 o 4 11 0 1.27 0.79 0.87 o -4 12 0 12.09 13.73 1.09 o -3 12 0 6.64 5.75 0.82 o -2 12 0 0.00 0.31 0.56 o -1 12 0 22.72 23.08 1.29 o 0 12 0 4.34 4.60 0.68 o 1 12 0 0.28 0.40 0.31 o 2 12 0 14.77 15.69 1.15 o 3 12 0 40.55 43.70 3.32 o -2 13 0 2.33 2.72 0.85 o -1 13 0 1.63 2.54 0.78 o 0 13 0 5.67 6.82 0.83 o 1 13 0 0.12 -0.30 0.46 o 2 13 0 0.65 0.67 0.54 o -1 -13 1 2.35 2.81 1.20 o 0 -13 1 8.56 11.61 1.27 o 1 -13 1 1.38 0.60 0.61 o -3 -12 1 0.00 -0.01 0.52 o -2 -12 1 3.71 2.82 0.65 o -1 -12 1 0.04 -0.20 0.42 o 0 -12 1 26.62 26.27 1.29 o 1 -12 1 1.51 1.50 0.64 o 2 -12 1 10.23 11.26 1.33 o 3 -12 1 4.33 4.74 0.80 o -4 -11 1 76.25 78.18 2.13 o -3 -11 1 9.34 9.04 0.95 o -2 -11 1 4.83 5.38 0.75 o -1 -11 1 23.10 23.80 0.90 o 0 -11 1 15.69 15.25 1.63 o 1 -11 1 12.45 11.35 0.95 o 2 -11 1 55.45 56.68 3.55 o 3 -11 1 9.97 8.47 0.67 o 4 -11 1 1.92 2.03 0.56 o 5 -11 1 0.14 0.55 0.47 o -5 -10 1 14.64 13.43 0.83 o -4 -10 1 7.33 7.16 0.66 o -3 -10 1 0.09 0.61 0.36 o -2 -10 1 0.01 0.66 0.45 o -1 -10 1 97.81 94.33 3.55 o 0 -10 1 15.68 14.46 0.83 o 1 -10 1 45.47 50.70 1.68 o 2 -10 1 0.32 0.17 0.28 o 3 -10 1 0.83 0.77 0.33 o 4 -10 1 5.79 3.75 0.59 o 5 -10 1 34.65 32.00 1.69 o -6 -9 1 23.24 23.85 1.17 o -5 -9 1 83.13 81.32 1.73 o -4 -9 1 0.00 0.13 0.26 o -3 -9 1 0.35 0.22 0.25 o -2 -9 1 22.56 23.98 1.22 o -1 -9 1 40.12 43.77 1.13 o 0 -9 1 32.72 33.63 0.95 o 1 -9 1 194.13 194.10 2.91 o 2 -9 1 7.81 6.41 0.46 o 3 -9 1 2.84 1.43 0.43 o 4 -9 1 6.03 5.46 0.53 o 5 -9 1 10.05 13.12 0.77 o 6 -9 1 3.35 3.32 0.46 o -6 -8 1 0.39 0.58 0.38 o -5 -8 1 55.71 52.55 1.29 o -4 -8 1 25.59 24.85 0.74 o -3 -8 1 6.63 5.28 0.47 o -2 -8 1 171.23 155.88 2.00 o -1 -8 1 38.57 35.44 0.85 o 0 -8 1 130.65 133.43 2.24 o 1 -8 1 10.20 9.63 0.37 o 2 -8 1 5.67 5.43 0.38 o 3 -8 1 65.05 57.55 1.32 o 4 -8 1 132.61 139.93 2.33 o 5 -8 1 23.36 23.63 0.83 o 6 -8 1 2.99 1.27 0.38 o 7 -8 1 10.05 8.78 0.57 o -7 -7 1 33.67 34.01 1.45 o -6 -7 1 59.26 59.42 1.90 o -5 -7 1 27.37 25.18 0.86 o -4 -7 1 15.59 17.31 0.71 o -3 -7 1 0.81 0.54 0.21 o -2 -7 1 24.90 29.07 0.79 o -1 -7 1 15.94 16.77 0.48 o 0 -7 1 411.20 427.83 3.90 o 1 -7 1 8.99 10.01 0.35 o 2 -7 1 63.22 65.80 1.13 o 3 -7 1 63.55 60.89 1.27 o 4 -7 1 0.23 0.41 0.26 o 5 -7 1 0.68 0.64 0.29 o 6 -7 1 1.80 1.38 0.35 o 7 -7 1 4.32 3.93 0.42 o -7 -6 1 15.48 15.55 0.78 o -6 -6 1 131.08 132.06 2.13 o -5 -6 1 141.72 139.90 2.14 o -4 -6 1 53.86 48.05 1.05 o -3 -6 1 135.08 110.17 1.49 o -2 -6 1 21.60 16.67 0.49 o -1 -6 1 176.33 184.44 1.88 o 0 -6 1 50.36 40.08 0.66 o 1 -6 1 23.71 22.01 0.41 o 2 -6 1 240.77 248.68 2.85 o 3 -6 1 435.93 435.67 6.45 o 4 -6 1 29.26 31.13 0.79 o 5 -6 1 1.72 2.81 0.30 o 6 -6 1 6.85 6.59 0.42 o 7 -6 1 0.31 -0.02 0.38 o -7 -5 1 42.02 45.38 1.10 o -6 -5 1 85.52 84.79 1.68 o -5 -5 1 89.75 89.24 1.52 o -4 -5 1 29.16 29.76 0.70 o -3 -5 1 3.32 6.43 0.46 o -2 -5 1 24.40 20.36 0.50 o -1 -5 1 431.34 474.53 4.19 o 0 -5 1 97.18 116.49 1.23 o 1 -5 1 236.71 251.50 2.30 o 2 -5 1 291.38 282.96 3.41 o 3 -5 1 42.17 38.93 1.80 o 4 -5 1 11.95 12.03 0.46 o 5 -5 1 9.82 9.89 0.53 o 6 -5 1 29.81 28.67 1.37 o 7 -5 1 12.21 13.30 0.61 o 8 -5 1 2.61 2.45 0.44 o -8 -4 1 15.22 15.10 0.95 o -7 -4 1 140.33 139.68 2.09 o -6 -4 1 245.39 240.56 3.89 o -5 -4 1 129.88 126.65 1.71 o -4 -4 1 37.05 22.29 0.58 o -3 -4 1 9.95 11.59 0.65 o -2 -4 1 41.61 49.82 0.71 o -1 -4 1 70.98 56.33 0.75 o 0 -4 1 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113.17 107.47 1.12 o -3 1 1 1219.53 1316.98 15.54 o -2 1 1 0.30 0.26 0.24 o -1 1 1 26.61 21.04 0.48 o 0 1 1 639.21 686.90 17.32 o 1 1 1 7.64 0.86 0.21 o 3 1 1 622.66 616.33 7.27 o 4 1 1 8.08 5.23 0.25 o 5 1 1 83.85 74.63 1.56 o 6 1 1 143.79 144.44 2.04 o 7 1 1 0.08 0.08 0.22 o 8 1 1 12.01 11.67 0.69 o -8 2 1 2.44 2.19 0.31 o -7 2 1 20.90 21.29 0.95 o -6 2 1 62.64 60.24 1.37 o -5 2 1 77.12 73.92 0.87 o -4 2 1 32.83 33.77 0.44 o -3 2 1 381.63 369.69 4.47 o -2 2 1 8.00 13.24 0.27 o -1 2 1 127.00 112.19 2.17 o 0 2 1 3739.85 3933.46 89.31 o 1 2 1 63.67 44.69 1.31 o 2 2 1 295.99 315.58 4.96 o 3 2 1 1043.04 1140.14 10.26 o 4 2 1 95.25 86.82 1.13 o 5 2 1 308.48 327.75 3.43 o 6 2 1 7.18 8.68 0.36 o 7 2 1 25.27 23.29 0.65 o 8 2 1 5.44 6.09 0.44 o -8 3 1 0.12 0.08 0.26 o -7 3 1 6.98 7.78 0.48 o -6 3 1 168.89 164.71 2.39 o -5 3 1 92.16 93.10 1.60 o -4 3 1 621.60 643.94 5.29 o -3 3 1 34.29 35.93 1.27 o -2 3 1 0.17 0.76 0.13 o 0 3 1 36.58 35.89 0.67 o 1 3 1 771.06 858.30 19.93 o 2 3 1 261.18 266.12 3.29 o 3 3 1 3.26 4.43 0.50 o 4 3 1 95.07 83.36 1.10 o 5 3 1 282.91 282.11 2.82 o 6 3 1 10.03 12.93 0.41 o 7 3 1 85.10 84.96 1.53 o 8 3 1 0.09 -0.17 0.25 o -8 4 1 34.08 36.00 1.14 o -7 4 1 12.22 11.45 0.61 o -6 4 1 18.48 17.67 0.48 o -5 4 1 3.50 3.85 0.37 o -4 4 1 179.29 172.42 2.32 o -3 4 1 23.13 6.97 0.62 o -2 4 1 354.92 322.61 5.21 o -1 4 1 2315.19 2468.87 38.62 o 0 4 1 22.10 20.77 0.39 o 1 4 1 22.94 21.83 0.42 o 2 4 1 756.38 830.60 7.72 o 3 4 1 55.70 54.47 1.10 o 4 4 1 409.49 466.55 4.64 o 5 4 1 50.09 54.15 1.19 o 6 4 1 84.12 79.82 1.23 o 7 4 1 51.45 50.23 0.94 o 8 4 1 36.49 38.79 1.05 o -8 5 1 0.64 0.67 0.37 o -7 5 1 34.14 32.47 1.04 o -6 5 1 20.03 22.65 0.65 o -5 5 1 179.11 180.59 2.55 o -4 5 1 28.89 29.02 0.75 o -3 5 1 12.39 16.94 1.29 o -2 5 1 11.30 13.93 0.53 o -1 5 1 93.88 104.41 1.26 o 0 5 1 81.19 108.41 2.28 o 1 5 1 8.77 7.31 0.24 o 2 5 1 84.42 104.81 1.28 o 3 5 1 9.72 7.98 0.40 o 4 5 1 250.33 241.32 2.74 o 5 5 1 12.26 19.71 1.17 o 6 5 1 184.67 183.87 2.32 o 7 5 1 10.08 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