#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181242 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232022.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_2232022_Fobs loop_ _publ_author_name 'Khan, Islam Ullah' 'Mahmood, Ayyaz' 'Arshad, Muhammad Nadeem' 'Shahzad, Sohail Anjum' _publ_section_title ; 1-Azido-N'-(phenylsulfonyl)methanimidamide ; _journal_coeditor_code PV2447 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2703 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.267 _cell_angle_beta 98.997 _cell_angle_gamma 110.358 _cell_length_a 7.0399 _cell_length_b 7.1714 _cell_length_c 10.3670 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7450 _cod_data_source_file pv2447Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AYZ_28B_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.35 _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 0 165.06 159.79 5.77 o 2 0 0 1939.88 2002.54 18.27 o 3 0 0 25.42 20.79 0.29 o 4 0 0 0.52 0.62 0.10 o 5 0 0 168.16 167.69 2.01 o 6 0 0 28.17 26.48 0.79 o 7 0 0 1.20 0.12 0.23 o 8 0 0 8.35 7.29 0.76 o -9 1 0 7.40 7.18 0.79 o -8 1 0 12.56 12.60 0.87 o -7 1 0 110.88 114.11 2.50 o -6 1 0 2.23 2.23 0.19 o -5 1 0 23.91 25.90 0.43 o -4 1 0 0.10 -0.01 0.05 o -3 1 0 5.10 4.91 0.11 o -2 1 0 767.45 779.40 9.14 o -1 1 0 0.80 0.26 0.04 o 0 1 0 638.14 582.23 11.74 o 1 1 0 583.03 598.62 10.03 o 2 1 0 398.68 439.84 4.58 o 3 1 0 172.36 164.70 2.74 o 4 1 0 279.79 297.94 3.44 o 5 1 0 218.19 215.57 2.56 o 6 1 0 34.32 34.48 0.98 o 7 1 0 5.07 5.59 0.88 o 8 1 0 2.32 2.06 0.58 o -9 2 0 0.10 0.40 0.40 o -8 2 0 48.84 47.27 1.84 o -7 2 0 0.02 -0.12 0.17 o -6 2 0 177.87 176.43 2.33 o -5 2 0 2.94 2.47 0.13 o -4 2 0 13.75 21.30 0.32 o -3 2 0 4.89 1.71 0.07 o -2 2 0 106.69 112.77 1.21 o -1 2 0 114.10 122.24 1.53 o 0 2 0 6781.73 5323.07 113.92 o 1 2 0 672.01 765.25 6.72 o 2 2 0 2490.68 2603.54 29.37 o 3 2 0 33.66 37.48 0.55 o 4 2 0 177.19 176.88 2.12 o 5 2 0 6.75 5.89 0.42 o 6 2 0 1.64 1.53 0.43 o 7 2 0 3.73 1.80 0.54 o -9 3 0 11.64 12.31 0.90 o -8 3 0 20.31 21.34 0.83 o -7 3 0 93.86 92.04 1.71 o -6 3 0 11.62 9.64 0.32 o -5 3 0 233.14 232.29 2.96 o -4 3 0 21.11 22.52 0.39 o -3 3 0 228.53 236.23 2.71 o -2 3 0 3.29 1.22 0.08 o -1 3 0 1638.30 1704.44 16.76 o 0 3 0 59.80 51.43 0.57 o 1 3 0 56.48 70.09 0.76 o 2 3 0 0.98 1.52 0.16 o 3 3 0 136.58 138.28 1.69 o 4 3 0 1.26 0.39 0.14 o 5 3 0 86.30 87.89 2.05 o 6 3 0 63.13 62.10 1.60 o 7 3 0 6.08 5.13 0.79 o -9 4 0 16.35 13.28 0.70 o -8 4 0 3.92 3.77 0.81 o -7 4 0 0.01 -0.13 0.13 o -6 4 0 32.58 35.52 0.69 o -5 4 0 2.75 2.06 0.14 o -4 4 0 164.42 156.97 4.36 o -3 4 0 514.44 578.21 7.97 o -2 4 0 391.97 391.95 5.45 o -1 4 0 37.85 50.43 0.90 o 0 4 0 55.95 51.00 0.59 o 1 4 0 0.53 0.33 0.07 o 2 4 0 16.31 18.98 0.31 o 3 4 0 133.61 134.05 1.54 o 4 4 0 46.41 51.39 1.34 o 5 4 0 10.36 11.34 0.62 o 6 4 0 35.06 34.99 1.66 o -9 5 0 4.94 6.54 1.37 o -8 5 0 9.78 9.87 0.58 o -7 5 0 21.80 18.06 0.71 o -6 5 0 29.60 29.90 1.06 o -5 5 0 205.48 195.74 2.85 o -4 5 0 133.25 140.78 2.08 o -3 5 0 16.14 13.91 0.30 o -2 5 0 117.43 115.27 1.41 o -1 5 0 572.95 597.14 7.54 o 0 5 0 15.57 19.48 0.33 o 1 5 0 703.96 687.60 7.81 o 2 5 0 48.90 40.81 1.11 o 3 5 0 23.67 21.37 0.77 o 4 5 0 21.51 23.24 0.86 o 5 5 0 30.18 31.47 1.61 o -8 6 0 19.15 21.55 0.87 o -7 6 0 29.92 29.53 0.98 o -6 6 0 88.98 86.79 1.96 o -5 6 0 3.35 3.01 0.27 o -4 6 0 4.37 2.28 0.19 o -3 6 0 32.94 36.86 0.59 o -2 6 0 235.43 222.26 4.10 o -1 6 0 112.94 115.90 1.46 o 0 6 0 310.77 320.49 5.25 o 1 6 0 7.20 5.01 0.38 o 2 6 0 66.10 67.76 1.66 o 3 6 0 32.68 37.62 1.14 o 4 6 0 2.71 2.20 0.42 o -8 7 0 0.04 0.03 0.28 o -7 7 0 32.60 34.63 1.12 o -6 7 0 0.03 -0.11 0.29 o -5 7 0 0.58 1.20 0.22 o -4 7 0 8.67 8.95 0.62 o -3 7 0 9.52 7.86 0.49 o -2 7 0 227.09 215.70 3.63 o -1 7 0 13.58 13.75 0.46 o 0 7 0 38.31 36.15 1.05 o 1 7 0 174.00 176.89 5.11 o 2 7 0 11.30 9.30 0.59 o 3 7 0 174.19 181.78 5.63 o -7 8 0 7.08 6.57 0.72 o -6 8 0 78.39 80.96 2.82 o -5 8 0 0.97 0.40 0.32 o -4 8 0 29.25 27.61 1.30 o -3 8 0 1.41 1.55 0.27 o -2 8 0 1.92 2.81 0.25 o -1 8 0 16.87 17.63 0.55 o 0 8 0 10.15 9.50 0.79 o 1 8 0 0.78 0.61 0.43 o 2 8 0 33.05 35.42 1.66 o -6 9 0 3.76 4.26 0.61 o -5 9 0 48.14 48.42 1.99 o -4 9 0 0.23 0.29 0.36 o -3 9 0 33.53 33.86 1.52 o -2 9 0 1.78 1.37 0.43 o -1 9 0 5.28 6.28 0.72 o 1 -9 1 19.18 19.43 1.12 o 2 -9 1 20.84 23.73 1.23 o 3 -9 1 12.55 14.26 0.94 o 4 -9 1 2.27 2.92 0.54 o 5 -9 1 3.47 3.57 0.58 o -1 -8 1 20.43 22.94 0.87 o 0 -8 1 17.05 19.41 0.75 o 1 -8 1 4.48 5.38 0.42 o 2 -8 1 32.05 32.90 0.97 o 3 -8 1 53.49 51.21 1.08 o 4 -8 1 34.05 32.54 1.36 o 5 -8 1 11.98 14.23 0.90 o 6 -8 1 0.24 0.32 0.36 o 7 -8 1 18.57 19.47 1.12 o -3 -7 1 47.86 50.84 2.10 o -2 -7 1 25.09 27.12 0.94 o -1 -7 1 45.23 45.12 1.25 o 0 -7 1 123.56 120.59 4.01 o 1 -7 1 33.51 34.33 0.78 o 2 -7 1 114.41 111.41 2.27 o 3 -7 1 23.56 23.58 0.56 o 4 -7 1 55.35 49.90 0.88 o 5 -7 1 24.18 24.02 0.63 o 6 -7 1 0.01 -0.09 0.22 o 7 -7 1 6.11 7.39 0.55 o 8 -7 1 15.20 15.77 0.76 o -4 -6 1 74.50 72.55 2.64 o -3 -6 1 0.46 0.80 0.29 o -2 -6 1 89.47 87.53 2.04 o -1 -6 1 4.72 4.07 0.34 o 0 -6 1 33.99 32.83 0.75 o 1 -6 1 387.00 381.76 4.11 o 2 -6 1 0.19 0.23 0.12 o 3 -6 1 6.76 6.58 0.21 o 4 -6 1 1.69 2.39 0.23 o 5 -6 1 0.00 -0.01 0.16 o 6 -6 1 130.92 135.32 2.90 o 7 -6 1 16.21 13.38 1.21 o 8 -6 1 11.91 10.86 0.61 o -5 -5 1 4.11 3.39 0.76 o -4 -5 1 9.19 8.91 0.54 o -3 -5 1 11.49 11.89 0.55 o -2 -5 1 54.12 48.07 0.98 o -1 -5 1 498.09 509.05 6.36 o 0 -5 1 217.09 210.96 2.16 o 1 -5 1 227.40 230.86 2.35 o 2 -5 1 536.05 533.31 6.64 o 3 -5 1 4.28 6.54 0.20 o 4 -5 1 282.35 284.38 3.62 o 5 -5 1 36.21 36.64 0.98 o 6 -5 1 121.81 122.51 2.19 o 7 -5 1 7.02 7.50 0.36 o 8 -5 1 2.03 1.22 0.31 o 9 -5 1 5.41 5.69 0.51 o -6 -4 1 55.28 51.58 2.13 o -5 -4 1 47.57 50.10 1.35 o -4 -4 1 1.76 2.19 0.34 o -3 -4 1 14.71 15.00 0.38 o -2 -4 1 175.30 173.41 2.07 o -1 -4 1 497.95 518.33 5.90 o 0 -4 1 1831.91 1761.21 18.80 o 1 -4 1 76.75 81.18 1.10 o 2 -4 1 5.79 2.76 0.11 o 3 -4 1 434.10 429.51 5.34 o 4 -4 1 27.20 26.23 0.46 o 5 -4 1 99.26 93.03 1.18 o 6 -4 1 92.12 96.21 1.75 o 7 -4 1 12.90 13.62 0.47 o 8 -4 1 49.48 49.63 1.70 o 9 -4 1 20.28 21.46 1.23 o -7 -3 1 18.70 19.00 1.26 o -6 -3 1 10.76 11.56 0.97 o -5 -3 1 1.23 1.46 0.28 o -4 -3 1 67.11 64.01 1.09 o -3 -3 1 49.47 54.57 0.75 o -2 -3 1 9.88 9.55 0.41 o -1 -3 1 0.02 0.41 0.06 o 0 -3 1 57.71 64.97 0.57 o 1 -3 1 730.24 711.04 6.90 o 2 -3 1 710.94 779.38 9.57 o 3 -3 1 133.05 114.51 1.49 o 4 -3 1 472.80 494.29 5.17 o 5 -3 1 128.09 127.57 1.48 o 6 -3 1 111.47 111.57 1.55 o 7 -3 1 3.68 2.83 0.29 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289.36 3.13 o 3 4 1 113.58 107.45 1.67 o 4 4 1 46.28 48.74 1.06 o 5 4 1 47.49 45.48 1.63 o 6 4 1 1.03 0.86 0.35 o -9 5 1 0.50 0.34 0.30 o -8 5 1 5.08 4.54 0.44 o -7 5 1 55.80 57.51 1.51 o -6 5 1 8.98 9.01 0.32 o -5 5 1 614.04 616.24 8.54 o -4 5 1 21.18 25.86 0.45 o -3 5 1 276.79 296.06 4.16 o -2 5 1 52.17 56.32 0.83 o -1 5 1 169.68 179.33 2.15 o 0 5 1 247.87 251.09 3.17 o 1 5 1 69.19 66.16 0.97 o 2 5 1 75.40 76.28 1.44 o 3 5 1 36.94 39.62 0.88 o 4 5 1 0.57 0.18 0.94 o 5 5 1 31.43 29.95 1.03 o -8 6 1 0.54 0.40 0.28 o -7 6 1 13.62 11.80 0.60 o -6 6 1 31.14 27.25 1.23 o -5 6 1 0.02 0.09 0.18 o -4 6 1 2.49 2.20 0.23 o -3 6 1 6.61 3.82 0.24 o -2 6 1 32.66 33.47 0.76 o -1 6 1 16.76 14.12 0.35 o 0 6 1 209.18 205.09 3.46 o 1 6 1 3.85 4.21 0.45 o 2 6 1 3.84 2.77 0.35 o 3 6 1 77.66 75.23 3.77 o 4 6 1 34.27 36.21 1.63 o -8 7 1 22.03 24.10 1.26 o -7 7 1 25.06 24.53 1.23 o -6 7 1 13.44 13.29 0.83 o -5 7 1 47.48 45.43 2.64 o -4 7 1 0.58 -0.25 0.25 o -3 7 1 135.46 123.67 3.51 o -2 7 1 32.60 29.52 0.71 o -1 7 1 78.50 81.15 1.53 o 0 7 1 3.88 5.23 0.42 o 1 7 1 64.63 70.07 1.74 o 2 7 1 4.52 5.85 0.69 o 3 7 1 22.12 25.68 1.41 o -7 8 1 1.01 1.26 0.43 o -6 8 1 57.80 63.38 2.35 o -5 8 1 2.91 3.00 0.51 o -4 8 1 2.33 3.43 0.51 o -3 8 1 20.05 20.54 0.77 o -2 8 1 0.47 0.38 0.20 o -1 8 1 16.15 15.61 1.08 o 0 8 1 22.90 22.44 1.19 o 1 8 1 0.00 -0.29 0.32 o -6 9 1 6.73 5.81 0.72 o -5 9 1 12.58 11.95 0.90 o -4 9 1 3.94 5.18 0.46 o -3 9 1 5.17 6.57 0.72 o -2 9 1 42.31 42.81 1.81 o -1 9 1 0.83 0.65 0.40 o 1 -9 2 13.41 10.80 0.87 o 2 -9 2 29.81 32.23 1.48 o 3 -9 2 0.00 0.22 0.36 o 4 -9 2 13.35 15.74 1.05 o 5 -9 2 31.35 30.90 1.48 o -2 -8 2 28.14 27.97 1.48 o -1 -8 2 57.39 51.23 2.03 o 0 -8 2 104.54 93.36 2.72 o 1 -8 2 3.94 3.71 0.37 o 2 -8 2 8.08 7.29 0.56 o 3 -8 2 34.61 36.27 1.08 o 4 -8 2 1.56 1.23 0.21 o 5 -8 2 46.15 49.16 1.32 o 6 -8 2 33.24 39.07 1.66 o 7 -8 2 16.29 16.04 1.01 o -3 -7 2 6.53 6.90 0.83 o -2 -7 2 67.44 73.83 3.26 o -1 -7 2 35.20 38.67 1.12 o 0 -7 2 103.19 111.65 2.49 o 1 -7 2 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