#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181295 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237369.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_2237369_Fobs loop_ _publ_author_name 'Shafiq, Muhammad' 'Tahir, M. Nawaz' 'Harrison, William T. A.' 'Bukhari, Iftikhar Hussain' 'Khan, Islam Ullah' _publ_section_title ; 6-Bromo-1-methyl-4-[2-(1-phenylethylidene)hydrazinylidene]-3,4-dihydro-1H-2\l^6^,1-benzothiazine-2,2-dione ; _journal_coeditor_code NG5314 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o164 _journal_volume 69 _journal_year 2013 _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 104.312 _cell_angle_gamma 90.000 _cell_length_a 16.4369 _cell_length_b 6.5400 _cell_length_c 16.5025 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ng5314Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HS123NEW_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.18 _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 0 156.27 151.83 3.54 o 2 0 0 737.84 679.98 9.73 o 3 0 0 1182.95 1204.49 16.54 o 4 0 0 9205.50 9104.19 123.65 o 5 0 0 690.95 651.68 23.91 o 6 0 0 1402.72 1426.01 31.05 o 7 0 0 53.50 80.09 15.29 o 8 0 0 12113.26 12662.06 211.53 o 9 0 0 3041.36 3318.22 65.46 o 10 0 0 5713.90 5715.52 149.57 o 11 0 0 2374.46 2354.27 75.62 o 12 0 0 1298.78 1218.84 51.71 o 13 0 0 1070.89 1091.50 51.16 o 14 0 0 93.04 66.17 20.57 o 15 0 0 801.57 825.72 49.49 o 16 0 0 18.27 -7.78 22.80 o 17 0 0 3.38 31.69 24.47 o 18 0 0 174.06 150.69 34.47 o 19 0 0 334.61 326.95 43.37 o 1 1 0 102.39 115.61 5.80 o 2 1 0 19364.81 19042.26 204.50 o 3 1 0 1134.76 1222.71 13.99 o 4 1 0 16831.56 16995.04 163.16 o 5 1 0 3354.86 3528.12 33.87 o 6 1 0 9163.81 9224.78 83.61 o 7 1 0 9090.50 9781.14 89.17 o 8 1 0 31.19 23.66 4.50 o 9 1 0 795.63 693.40 15.76 o 10 1 0 274.05 266.86 12.85 o 11 1 0 1802.24 1709.61 42.83 o 12 1 0 4522.23 4423.20 149.02 o 13 1 0 56.94 44.00 13.92 o 14 1 0 1386.46 1394.58 50.60 o 15 1 0 131.61 154.99 19.22 o 16 1 0 1026.87 937.48 56.72 o 17 1 0 502.37 488.20 47.26 o 18 1 0 39.61 52.27 29.47 o 0 2 0 12883.09 12655.14 220.38 o 1 2 0 527.56 472.37 8.76 o 2 2 0 4917.54 4961.21 57.21 o 3 2 0 268.62 274.46 6.60 o 4 2 0 3955.42 4159.49 55.02 o 5 2 0 21.32 25.53 3.59 o 6 2 0 708.89 731.15 12.80 o 7 2 0 72.82 90.19 5.90 o 8 2 0 1543.68 1572.05 28.18 o 9 2 0 84.71 91.35 7.71 o 10 2 0 1711.33 1742.43 34.17 o 11 2 0 147.74 145.11 14.01 o 12 2 0 777.67 787.55 28.16 o 13 2 0 420.44 421.47 22.52 o 14 2 0 112.59 56.16 22.80 o 15 2 0 368.19 369.21 37.81 o 16 2 0 223.36 238.54 35.59 o 17 2 0 0.51 -6.12 27.25 o 1 3 0 66.61 50.35 15.01 o 2 3 0 46.42 37.03 4.84 o 3 3 0 815.41 744.23 24.71 o 4 3 0 8.66 15.58 3.38 o 5 3 0 1261.48 1196.09 22.93 o 6 3 0 303.06 384.10 10.13 o 7 3 0 1.34 -1.14 4.54 o 8 3 0 299.89 290.79 10.34 o 9 3 0 95.84 75.42 8.11 o 10 3 0 198.57 204.42 11.86 o 11 3 0 469.64 492.90 23.97 o 12 3 0 640.44 623.65 32.53 o 13 3 0 260.84 262.24 20.04 o 14 3 0 211.14 214.63 31.14 o 15 3 0 50.69 32.81 25.58 o 16 3 0 10.85 40.03 26.13 o 0 4 0 581.74 587.18 36.70 o 1 4 0 4659.39 4764.15 130.11 o 2 4 0 9.76 25.20 6.33 o 3 4 0 363.12 340.00 14.95 o 4 4 0 556.82 577.60 17.59 o 5 4 0 25.40 22.08 14.74 o 6 4 0 6.55 7.09 4.32 o 7 4 0 868.39 844.25 13.93 o 8 4 0 3.86 5.65 5.88 o 9 4 0 1301.87 1385.53 59.87 o 10 4 0 149.71 129.42 12.79 o 11 4 0 61.40 66.90 28.08 o 12 4 0 288.83 301.56 22.37 o 13 4 0 140.69 127.33 27.25 o 14 4 0 209.31 221.86 33.36 o 15 4 0 7.08 16.68 25.58 o 1 5 0 424.74 421.14 31.42 o 2 5 0 321.71 321.19 24.55 o 3 5 0 1687.12 1699.47 64.78 o 4 5 0 41.28 37.81 25.02 o 5 5 0 1590.23 1586.38 68.39 o 6 5 0 282.90 245.77 32.81 o 7 5 0 1604.80 1639.45 43.11 o 8 5 0 379.53 391.48 22.97 o 9 5 0 61.60 43.01 8.84 o 10 5 0 45.81 60.91 10.77 o 11 5 0 14.71 7.13 10.74 o 12 5 0 65.26 79.04 13.54 o 13 5 0 303.95 310.27 36.14 o 0 6 0 23.40 6.67 25.02 o 1 6 0 782.50 815.97 39.69 o 2 6 0 335.10 294.36 27.88 o 3 6 0 626.01 601.52 36.15 o 4 6 0 264.08 310.27 40.03 o 5 6 0 17.18 3.34 26.69 o 6 6 0 109.38 86.19 30.03 o 7 6 0 132.46 153.04 17.24 o 8 6 0 20.73 18.46 22.24 o 9 6 0 712.13 701.21 66.45 o 10 6 0 19.94 21.69 28.36 o 11 6 0 181.08 195.82 23.37 o 12 6 0 34.13 24.47 25.02 o 1 7 0 0.25 -1.72 27.80 o 2 7 0 50.23 100.08 23.78 o 3 7 0 237.05 245.21 42.81 o 4 7 0 3.40 2.22 32.25 o 5 7 0 291.11 321.95 47.26 o 6 7 0 10.14 29.47 32.81 o 7 7 0 135.03 177.93 41.15 o 8 7 0 0.63 -38.92 31.14 o 9 7 0 44.90 50.04 35.03 o 1 8 0 169.41 145.68 43.93 o 2 8 0 186.07 215.74 49.49 o -18 1 1 74.41 97.31 31.69 o -17 1 1 123.85 95.88 20.57 o -16 1 1 115.43 85.42 18.43 o -15 1 1 70.14 36.50 15.10 o -14 1 1 779.20 822.57 32.23 o -13 1 1 40.67 43.09 13.37 o -12 1 1 154.64 111.47 14.53 o -11 1 1 462.68 446.14 21.03 o -10 1 1 1148.06 1159.13 22.79 o -9 1 1 4579.96 4627.74 61.08 o -8 1 1 125.06 94.33 7.00 o -7 1 1 15.11 30.38 4.26 o -6 1 1 1362.95 1315.11 18.35 o -5 1 1 2901.39 2977.75 34.26 o -4 1 1 190.22 194.52 4.78 o -3 1 1 29.58 11.83 2.48 o -2 1 1 237.75 214.16 5.07 o -1 1 1 4757.38 4741.10 47.37 o 0 1 1 6462.95 6232.35 68.15 o 1 1 1 371.46 368.27 6.37 o 2 1 1 7199.14 7105.74 69.99 o 3 1 1 2107.43 2020.14 20.07 o 4 1 1 837.77 846.19 11.15 o 5 1 1 2686.61 2639.90 28.42 o 6 1 1 6965.24 7231.42 72.06 o 7 1 1 2.79 4.85 3.36 o 8 1 1 1511.22 1793.23 24.52 o 9 1 1 781.19 728.06 13.06 o 10 1 1 691.77 630.51 15.73 o 11 1 1 1292.52 1276.50 26.60 o 12 1 1 33.64 27.04 7.30 o 13 1 1 565.82 559.31 20.87 o 14 1 1 622.19 638.89 45.60 o 15 1 1 65.54 76.73 26.13 o 16 1 1 256.48 251.89 36.14 o 17 1 1 10.16 -16.68 24.47 o 18 1 1 0.43 18.91 27.80 o -17 2 1 212.79 249.11 37.81 o -16 2 1 342.99 384.78 40.03 o -15 2 1 588.67 521.01 42.81 o -14 2 1 1874.81 1736.68 46.63 o -13 2 1 951.79 966.84 32.69 o -12 2 1 191.53 175.14 16.39 o -11 2 1 411.94 373.75 16.97 o -10 2 1 264.31 256.59 13.24 o -9 2 1 133.61 134.41 11.05 o -8 2 1 477.47 467.46 11.83 o -7 2 1 4520.23 4860.54 56.21 o -6 2 1 1051.27 965.05 15.44 o -5 2 1 3770.94 3530.74 45.98 o -4 2 1 2800.75 2533.59 34.40 o -3 2 1 7946.63 8114.60 90.14 o -2 2 1 1508.03 1338.22 16.70 o -1 2 1 18239.04 18051.13 218.05 o 0 2 1 2286.75 2153.77 31.82 o 1 2 1 1428.90 1417.42 18.29 o 2 2 1 624.93 614.32 9.49 o 3 2 1 3741.63 3737.64 36.75 o 4 2 1 1611.56 1504.93 44.84 o 5 2 1 4219.11 4106.23 48.14 o 6 2 1 3537.40 3647.67 47.88 o 7 2 1 6393.04 6490.23 81.17 o 8 2 1 3020.64 3014.09 44.41 o 9 2 1 2608.20 2601.38 39.73 o 10 2 1 3079.55 2970.56 50.17 o 11 2 1 683.73 685.68 29.75 o 12 2 1 732.15 725.29 25.36 o 13 2 1 517.21 463.18 38.92 o 14 2 1 56.45 30.58 21.69 o 15 2 1 5.78 10.01 23.91 o 16 2 1 707.80 677.25 51.71 o 17 2 1 454.65 403.68 44.48 o -16 3 1 168.54 134.56 31.69 o -15 3 1 0.93 27.25 25.02 o -14 3 1 24.07 42.27 15.44 o -13 3 1 13.58 30.28 13.74 o -12 3 1 1106.36 1086.50 35.39 o -11 3 1 643.03 627.81 21.92 o -10 3 1 2005.55 2056.70 30.41 o -9 3 1 1810.00 1819.66 27.26 o -8 3 1 2246.56 2282.73 31.10 o -7 3 1 2230.75 2119.80 88.24 o -6 3 1 474.90 479.23 12.18 o -5 3 1 982.96 936.60 19.90 o -4 3 1 35.10 44.55 5.03 o -3 3 1 819.53 877.66 19.77 o -2 3 1 1706.29 1740.66 31.15 o -1 3 1 2307.28 2274.67 45.04 o 0 3 1 1152.84 1000.03 58.66 o 1 3 1 10232.05 10536.06 150.65 o 2 3 1 4154.49 3949.65 61.39 o 3 3 1 7601.14 7758.78 113.76 o 4 3 1 6127.84 6329.04 71.33 o 5 3 1 13.88 24.74 4.22 o 6 3 1 1004.11 971.54 26.76 o 7 3 1 132.49 123.72 7.62 o 8 3 1 5.34 7.19 6.01 o 9 3 1 827.54 791.82 19.90 o 10 3 1 1209.06 1205.64 28.32 o 11 3 1 1819.28 1736.74 57.55 o 12 3 1 2072.12 2115.47 55.60 o 13 3 1 293.29 288.03 32.81 o 14 3 1 559.29 645.56 47.82 o 15 3 1 170.01 201.84 33.92 o 16 3 1 97.19 102.87 31.14 o -15 4 1 126.16 181.82 33.36 o -14 4 1 395.63 351.97 38.37 o -13 4 1 297.97 316.29 24.38 o -12 4 1 82.78 89.89 16.85 o -11 4 1 101.56 103.99 13.19 o -10 4 1 229.48 251.60 13.50 o -9 4 1 7.27 6.33 6.51 o -8 4 1 51.23 65.35 7.06 o -7 4 1 44.20 50.91 6.58 o -6 4 1 615.94 618.55 12.38 o -5 4 1 2776.55 2877.73 60.09 o -4 4 1 1148.82 1117.13 29.21 o -3 4 1 84.04 73.60 7.83 o -2 4 1 644.51 644.01 17.03 o -1 4 1 3240.24 3268.61 58.27 o 0 4 1 269.03 272.11 44.48 o 1 4 1 1.47 1.78 4.53 o 2 4 1 7.72 22.14 5.75 o 3 4 1 782.96 805.31 20.30 o 4 4 1 374.25 326.42 21.22 o 5 4 1 1396.67 1431.32 92.58 o 6 4 1 391.51 386.66 10.01 o 7 4 1 706.03 740.95 16.04 o 8 4 1 2088.13 2121.68 40.96 o 9 4 1 527.44 573.93 20.95 o 10 4 1 3.61 -3.85 10.89 o 11 4 1 0.39 3.07 12.77 o 12 4 1 9.94 -11.03 13.17 o 13 4 1 12.25 21.13 22.24 o 14 4 1 79.27 111.76 29.47 o -14 5 1 101.22 94.53 28.91 o -13 5 1 141.44 120.10 28.36 o -12 5 1 357.93 360.04 27.80 o -11 5 1 751.03 677.01 36.42 o -10 5 1 642.43 611.63 20.75 o -9 5 1 166.46 169.42 10.81 o -8 5 1 567.35 522.25 33.92 o -7 5 1 309.56 274.68 35.59 o -6 5 1 90.68 93.41 25.02 o -5 5 1 2.19 2.78 22.24 o -4 5 1 162.37 172.37 28.91 o -3 5 1 469.88 450.25 29.47 o -2 5 1 228.89 194.28 20.83 o -1 5 1 0.77 5.79 14.53 o 0 5 1 164.52 136.85 19.46 o 1 5 1 33.07 67.56 16.91 o 2 5 1 43.33 19.43 15.13 o 3 5 1 158.20 135.84 18.82 o 4 5 1 146.42 151.88 20.11 o 5 5 1 0.84 4.08 15.44 o 6 5 1 168.35 159.17 14.74 o 7 5 1 3.95 -9.46 10.86 o 8 5 1 161.18 133.23 16.29 o 9 5 1 37.88 38.07 9.14 o 10 5 1 93.60 69.13 11.12 o 11 5 1 179.10 166.22 14.29 o 12 5 1 5.30 -10.54 19.74 o 13 5 1 1.26 -15.88 14.96 o 14 5 1 7.83 -1.67 20.57 o 15 5 1 0.03 9.45 22.80 o -12 6 1 3.65 40.94 19.62 o -11 6 1 6.03 -0.68 23.35 o -10 6 1 4.61 7.76 16.46 o -9 6 1 7.13 3.66 27.25 o -8 6 1 124.64 119.19 17.93 o -7 6 1 86.91 102.31 32.25 o -6 6 1 4.04 -11.12 24.47 o -5 6 1 62.74 63.39 30.03 o -4 6 1 326.59 245.21 37.81 o -3 6 1 1349.46 1437.91 72.28 o -2 6 1 165.19 213.62 25.34 o -1 6 1 17.03 12.69 17.29 o 0 6 1 103.73 90.45 20.84 o 1 6 1 359.62 364.04 31.97 o 2 6 1 6.28 23.92 18.65 o 3 6 1 29.15 29.47 18.48 o 4 6 1 221.60 194.62 24.73 o 5 6 1 57.16 87.69 51.71 o 6 6 1 175.21 242.18 42.81 o 7 6 1 101.13 127.27 16.92 o 8 6 1 1.10 10.56 14.65 o 9 6 1 58.43 82.22 18.10 o 10 6 1 33.12 20.13 16.82 o 11 6 1 3.41 12.23 22.80 o 12 6 1 12.03 13.34 23.91 o -9 7 1 35.98 -5.56 33.92 o -8 7 1 0.87 19.46 34.47 o -7 7 1 65.14 122.88 40.03 o -6 7 1 20.87 27.80 31.69 o -5 7 1 12.32 12.23 30.58 o -4 7 1 9.15 -15.01 32.81 o -3 7 1 0.18 36.70 31.69 o -2 7 1 13.30 -6.67 28.36 o -1 7 1 123.61 140.12 37.81 o 0 7 1 100.86 132.53 26.36 o 1 7 1 9.32 -27.10 20.40 o 2 7 1 3.56 -28.31 18.87 o 3 7 1 250.73 203.71 29.64 o 4 7 1 439.03 432.60 49.49 o 5 7 1 19.45 32.25 31.14 o 6 7 1 7.07 24.47 31.69 o 7 7 1 0.18 -43.93 30.03 o 8 7 1 27.35 15.01 32.25 o 9 7 1 13.37 -19.46 33.36 o -2 8 1 2.11 -36.14 32.25 o -1 8 1 34.17 -6.12 36.70 o 0 8 1 0.93 -22.24 34.47 o 1 8 1 28.33 -46.15 37.25 o -20 0 2 37.53 11.12 30.58 o -19 0 2 868.50 1094.84 66.72 o -18 0 2 472.86 517.67 47.26 o -17 0 2 655.07 791.24 53.38 o -16 0 2 943.32 873.54 50.60 o -15 0 2 232.61 271.90 32.25 o -14 0 2 419.65 470.41 37.25 o -13 0 2 85.42 68.39 20.57 o -12 0 2 1560.28 1580.82 60.05 o -11 0 2 5385.92 5238.99 140.68 o -10 0 2 715.29 751.21 35.59 o -9 0 2 5992.75 5953.52 87.84 o -8 0 2 13871.36 13574.41 186.54 o -7 0 2 4415.03 4421.23 65.59 o -6 0 2 10862.90 10774.50 128.52 o -5 0 2 343.04 343.33 8.61 o -4 0 2 20623.82 21176.40 285.63 o -3 0 2 5439.21 5377.38 74.98 o -2 0 2 5377.59 5325.61 92.00 o -1 0 2 11385.91 11490.94 194.43 o 0 0 2 1625.64 1709.56 31.06 o 1 0 2 1688.49 1718.16 44.48 o 2 0 2 32498.57 30312.97 690.60 o 3 0 2 3207.12 3334.82 48.25 o 4 0 2 31295.31 30102.07 481.45 o 5 0 2 932.26 846.70 15.61 o 6 0 2 3489.27 3246.99 48.49 o 7 0 2 7155.18 7502.40 105.40 o 8 0 2 37.56 12.29 4.37 o 9 0 2 952.58 1004.43 24.25 o 10 0 2 1722.75 1805.59 38.48 o 11 0 2 252.86 267.49 24.74 o 12 0 2 3519.71 3546.24 69.09 o 13 0 2 684.92 755.10 43.93 o 14 0 2 2733.98 2673.43 91.19 o 15 0 2 882.15 792.35 50.04 o 16 0 2 831.74 861.86 54.49 o -19 1 2 12.11 13.34 28.36 o -18 1 2 172.84 151.13 25.30 o -17 1 2 630.24 677.81 35.94 o -16 1 2 11.16 0.89 14.74 o -15 1 2 996.61 1050.24 38.11 o -14 1 2 211.65 238.19 31.97 o -13 1 2 4453.48 4438.95 89.84 o -12 1 2 4237.45 4112.95 67.84 o -11 1 2 995.97 979.76 24.79 o -10 1 2 2123.13 2082.69 33.15 o -9 1 2 25.32 12.00 6.74 o -8 1 2 1228.89 1221.25 19.14 o -7 1 2 1607.27 1618.57 20.37 o -6 1 2 10.25 4.27 2.93 o -5 1 2 1601.19 1479.22 20.89 o -4 1 2 12737.19 13037.10 125.27 o -3 1 2 5182.90 5068.10 49.77 o -2 1 2 14700.07 15263.13 160.89 o -1 1 2 183.28 163.23 3.82 o 0 1 2 21105.47 20749.21 219.91 o 1 1 2 1091.12 1093.70 11.45 o 2 1 2 7106.12 6854.18 67.25 o 3 1 2 320.75 258.55 6.03 o 4 1 2 748.76 840.70 10.98 o 5 1 2 416.11 436.70 7.25 o 6 1 2 7454.46 7657.69 76.08 o 7 1 2 771.66 769.61 15.68 o 8 1 2 6216.31 5913.70 75.12 o 9 1 2 1628.46 1734.36 32.84 o 10 1 2 5064.96 4780.46 142.90 o 11 1 2 586.65 617.67 23.67 o 12 1 2 588.60 528.71 66.17 o 13 1 2 269.08 322.50 32.25 o 14 1 2 107.28 125.66 27.25 o 15 1 2 7.03 -13.90 21.69 o 16 1 2 432.52 413.14 42.81 o 17 1 2 51.51 30.58 28.91 o 18 1 2 668.37 669.47 55.60 o -17 2 2 101.11 37.25 27.25 o -16 2 2 99.57 141.23 30.58 o -15 2 2 7.12 -13.10 14.46 o -14 2 2 1661.61 1490.03 44.13 o -13 2 2 433.87 416.68 24.82 o -12 2 2 514.87 476.65 54.77 o -11 2 2 1747.09 1652.54 42.83 o -10 2 2 123.87 142.37 11.12 o -9 2 2 239.65 203.35 12.73 o -8 2 2 77.91 67.90 6.48 o -7 2 2 47.01 53.95 5.15 o -6 2 2 10340.92 11166.17 135.39 o -5 2 2 460.14 556.47 11.83 o -4 2 2 310.49 296.05 9.19 o -3 2 2 2501.25 2531.30 32.10 o -2 2 2 2533.59 2586.84 28.61 o -1 2 2 402.46 393.13 10.56 o 0 2 2 259.87 258.22 6.38 o 1 2 2 3529.32 3722.25 44.01 o 2 2 2 2206.22 2167.14 23.79 o 3 2 2 192.07 247.33 8.04 o 4 2 2 2270.94 2247.35 26.01 o 5 2 2 30.08 31.98 3.93 o 6 2 2 1047.44 1049.66 16.55 o 7 2 2 5.06 6.69 8.75 o 8 2 2 25.51 33.02 5.81 o 9 2 2 241.86 240.45 9.89 o 10 2 2 294.32 281.30 15.02 o 11 2 2 91.63 107.66 9.78 o 12 2 2 3710.76 3484.69 107.87 o 13 2 2 462.23 395.90 36.14 o 14 2 2 424.37 384.78 37.81 o 15 2 2 13.36 8.90 22.80 o 16 2 2 130.62 125.11 32.25 o -16 3 2 192.64 194.61 34.47 o -15 3 2 139.30 135.67 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