#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:57:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181207 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228629.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228629_Fobs loop_ _publ_author_name 'al-Rashida, Mariya' 'Nagra, Saeed Ahmad' 'Khan, Islam Ullah' 'Kostakis, George' 'Abbas, Ghulam' _publ_section_title ; 3-(6-Bromo-4-oxo-4H-chromen-3-yl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-1,1-dione ; _journal_coeditor_code ZQ2069 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3081 _journal_page_last o3082 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.607 _cell_angle_gamma 90.000 _cell_length_a 7.0778 _cell_length_b 8.6070 _cell_length_c 25.6290 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7483 _cod_data_source_file zq2069Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DFC2PU_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.87 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 448.23 482.16 14.29 o 4 0 0 10526.56 10202.28 249.02 o 6 0 0 86.78 71.82 33.36 o 8 0 0 973.52 973.92 83.45 o 1 1 0 1111.58 1133.54 15.26 o 2 1 0 440.67 439.30 9.92 o 3 1 0 3157.90 3417.28 41.53 o 4 1 0 455.35 569.03 18.17 o 5 1 0 893.84 923.34 25.47 o 6 1 0 182.50 175.56 22.51 o 7 1 0 224.03 266.62 39.52 o 8 1 0 497.14 594.00 58.29 o 9 1 0 170.11 271.68 72.78 o 0 2 0 82871.48 79608.88 1918.72 o 1 2 0 2463.90 2430.53 31.55 o 2 2 0 150.32 177.79 8.48 o 3 2 0 6387.56 6801.10 76.86 o 4 2 0 559.46 489.92 19.99 o 5 2 0 90.50 109.39 18.11 o 6 2 0 16.74 -7.32 21.81 o 7 2 0 152.70 107.27 44.36 o 8 2 0 115.23 143.54 61.81 o 9 2 0 4.10 -14.22 163.71 o 1 3 0 1291.68 1185.13 21.91 o 2 3 0 113.61 100.96 12.36 o 3 3 0 7812.71 8164.80 94.12 o 4 3 0 571.83 609.93 20.47 o 5 3 0 1662.53 1624.83 38.28 o 6 3 0 7.56 3.86 23.42 o 7 3 0 1029.51 1011.76 151.27 o 8 3 0 238.78 284.02 112.75 o 9 3 0 257.90 196.78 105.93 o 0 4 0 39.13 21.67 24.88 o 1 4 0 548.23 550.84 17.05 o 2 4 0 3659.17 3694.02 57.07 o 3 4 0 1021.96 1021.67 25.12 o 4 4 0 22.82 18.28 11.76 o 5 4 0 290.04 283.97 21.01 o 6 4 0 744.72 726.18 38.16 o 7 4 0 100.66 45.97 54.44 o 8 4 0 17.22 80.72 61.00 o 1 5 0 326.77 267.62 14.21 o 2 5 0 311.08 333.45 19.92 o 3 5 0 1886.73 1914.89 36.65 o 4 5 0 564.09 565.15 23.42 o 5 5 0 765.63 800.32 51.68 o 6 5 0 86.87 111.95 37.81 o 7 5 0 361.87 367.17 65.54 o 8 5 0 197.37 202.85 89.88 o 0 6 0 33.21 65.69 17.26 o 1 6 0 234.16 237.63 15.74 o 2 6 0 3378.86 3319.12 68.78 o 3 6 0 2319.51 2253.73 65.49 o 4 6 0 107.87 76.76 20.97 o 5 6 0 23.23 47.48 24.81 o 6 6 0 760.25 771.29 53.88 o 7 6 0 25.76 17.82 58.84 o 8 6 0 22.03 -26.39 66.70 o 1 7 0 216.35 268.68 24.25 o 2 7 0 24.83 -17.51 29.02 o 3 7 0 41.98 21.86 32.11 o 4 7 0 36.73 85.78 22.92 o 5 7 0 88.11 42.78 40.01 o 6 7 0 213.25 309.03 55.02 o 7 7 0 7.14 -72.44 79.85 o 0 8 0 47.29 16.74 24.36 o 1 8 0 116.72 120.19 24.48 o 2 8 0 135.12 159.43 75.84 o 3 8 0 473.40 439.45 89.88 o 4 8 0 3.83 -0.09 24.89 o 5 8 0 0.14 17.05 48.37 o 6 8 0 15.60 92.02 60.21 o 1 9 0 324.37 388.72 62.73 o 2 9 0 0.43 -6.42 69.82 o 3 9 0 50.51 36.11 84.26 o 4 9 0 12.12 22.73 42.05 o 5 9 0 3.02 -51.04 51.04 o 0 10 0 0.56 4.01 63.40 o 1 10 0 13.59 -12.19 32.70 o 2 10 0 25.52 -45.74 77.84 o 3 10 0 3.77 52.97 93.09 o 4 10 0 195.11 251.13 51.50 o 1 11 0 0.31 -49.08 49.54 o 2 11 0 7.23 -0.12 51.36 o -9 0 1 36.25 59.39 84.26 o -7 0 1 934.96 899.86 72.62 o -5 0 1 2201.41 2083.97 56.29 o -3 0 1 4571.27 5065.47 80.23 o 3 0 1 21574.45 22621.20 310.17 o 5 0 1 1060.97 1086.64 40.88 o 7 0 1 3510.29 3417.18 134.47 o 9 0 1 280.29 523.24 105.13 o -9 1 1 786.94 684.05 86.00 o -8 1 1 48.94 67.49 40.02 o -7 1 1 493.58 442.33 41.54 o -6 1 1 701.68 791.32 30.57 o -5 1 1 3878.62 3973.38 55.78 o -4 1 1 46.42 72.61 13.17 o -3 1 1 14.06 -5.65 9.15 o -2 1 1 7220.62 7725.68 67.12 o -1 1 1 4703.39 4630.84 49.15 o 0 1 1 1372.54 1340.49 28.70 o 1 1 1 3358.99 3266.30 31.48 o 2 1 1 1111.63 1075.35 17.55 o 3 1 1 5349.85 6323.62 65.99 o 4 1 1 325.81 313.04 15.50 o 5 1 1 165.52 177.33 17.13 o 6 1 1 308.10 311.75 24.13 o 7 1 1 966.83 1048.67 55.29 o 8 1 1 112.86 89.86 73.96 o 9 1 1 396.70 410.70 76.64 o -9 2 1 10.93 24.12 67.30 o -8 2 1 10.58 90.34 59.29 o -7 2 1 255.82 224.43 47.53 o -6 2 1 327.59 310.92 26.37 o -5 2 1 1325.49 1316.18 34.36 o -4 2 1 2622.12 2712.24 45.16 o -3 2 1 2301.13 2471.81 35.57 o -2 2 1 2163.06 2290.15 31.28 o -1 2 1 2417.97 2289.33 32.35 o 0 2 1 1673.55 1629.69 37.35 o 2 2 1 1021.18 1049.37 19.28 o 3 2 1 6372.72 6435.59 73.44 o 4 2 1 1988.24 2084.30 38.59 o 5 2 1 98.14 108.28 18.07 o 6 2 1 214.61 182.05 29.20 o 7 2 1 774.34 773.93 62.82 o 8 2 1 61.11 7.33 56.44 o 9 2 1 35.13 -2.74 113.96 o -9 3 1 229.18 219.13 74.80 o -8 3 1 99.44 28.18 57.28 o -7 3 1 582.16 521.35 67.46 o -6 3 1 895.90 897.13 41.29 o -5 3 1 179.49 195.70 20.00 o -4 3 1 491.69 454.08 19.34 o -3 3 1 3.77 -9.65 9.65 o -2 3 1 7822.42 7533.04 102.93 o -1 3 1 1537.81 1551.81 29.71 o 0 3 1 24862.84 24591.36 475.22 o 1 3 1 2339.10 2477.17 34.65 o 2 3 1 3356.44 3222.31 40.36 o 3 3 1 699.27 775.39 19.92 o 4 3 1 3967.55 3970.02 55.76 o 5 3 1 132.77 135.72 20.37 o 6 3 1 1065.66 1049.91 40.13 o 7 3 1 1430.19 1414.24 236.34 o 8 3 1 866.15 823.12 85.97 o 9 3 1 236.46 425.43 83.64 o -8 4 1 91.19 56.22 63.25 o -7 4 1 45.52 54.57 53.91 o -6 4 1 907.06 937.30 41.46 o -5 4 1 2.72 -2.61 18.91 o -4 4 1 689.49 658.40 20.53 o -3 4 1 811.22 765.01 23.03 o -2 4 1 1119.08 1106.21 26.45 o -1 4 1 18.52 -11.49 11.49 o 0 4 1 306.70 400.25 34.38 o 1 4 1 2005.20 1934.32 35.08 o 2 4 1 54.86 19.92 15.09 o 3 4 1 113.46 57.45 12.90 o 4 4 1 621.94 596.28 22.93 o 5 4 1 1224.21 1187.02 43.07 o 6 4 1 64.01 82.11 27.59 o 7 4 1 170.79 25.71 53.60 o 8 4 1 0.66 87.93 66.33 o -8 5 1 111.56 117.73 67.46 o -7 5 1 1054.31 1091.30 86.62 o -6 5 1 168.39 135.84 53.81 o -5 5 1 7.55 -4.66 22.08 o -4 5 1 13.39 5.84 13.68 o -3 5 1 3339.38 3462.13 65.94 o -2 5 1 311.76 310.84 17.98 o -1 5 1 381.05 337.23 20.46 o 0 5 1 5664.08 5313.81 95.30 o 1 5 1 374.21 383.97 24.88 o 2 5 1 987.43 849.57 27.44 o 3 5 1 105.19 122.68 15.88 o 4 5 1 742.99 779.75 27.20 o 5 5 1 6.85 -22.56 22.56 o 6 5 1 176.46 180.61 39.46 o 7 5 1 383.87 359.90 65.71 o 8 5 1 387.66 417.17 80.90 o -8 6 1 2.96 -62.72 62.72 o -7 6 1 294.96 274.19 65.67 o -6 6 1 177.47 236.66 43.53 o -5 6 1 54.16 49.91 27.13 o -4 6 1 189.22 227.73 29.22 o -3 6 1 4350.56 4207.19 88.96 o -2 6 1 67.03 78.75 21.32 o -1 6 1 667.02 707.58 22.63 o 0 6 1 17.52 35.86 24.85 o 1 6 1 2390.25 2352.54 51.26 o 2 6 1 212.04 192.08 22.19 o 3 6 1 177.75 258.68 30.91 o 4 6 1 12.66 15.63 20.93 o 5 6 1 1481.27 1500.46 53.28 o 6 6 1 61.96 56.93 37.81 o 7 6 1 119.02 100.46 78.65 o 8 6 1 10.73 70.41 69.51 o -7 7 1 162.22 120.18 64.02 o -6 7 1 77.88 135.18 43.31 o -5 7 1 35.63 39.99 31.68 o -4 7 1 980.09 993.06 40.40 o -3 7 1 925.20 1035.70 49.64 o -2 7 1 2.57 9.40 31.16 o -1 7 1 184.95 147.51 22.32 o 0 7 1 221.47 298.08 17.94 o 1 7 1 137.34 134.43 22.45 o 2 7 1 1.68 -29.50 29.50 o 3 7 1 553.79 610.64 41.85 o 4 7 1 105.21 148.23 25.62 o 5 7 1 1.00 -4.42 39.25 o 6 7 1 192.67 191.97 50.10 o 7 7 1 31.11 162.00 68.09 o -6 8 1 15.62 80.16 61.05 o -5 8 1 2.46 -37.42 57.78 o -4 8 1 8.55 13.58 27.75 o -3 8 1 848.80 748.46 89.08 o -2 8 1 198.88 181.28 46.49 o -1 8 1 113.54 78.77 26.21 o 0 8 1 10.45 -0.14 17.08 o 1 8 1 256.61 292.45 21.08 o 2 8 1 60.96 57.38 44.26 o 3 8 1 21.05 -9.84 48.55 o 4 8 1 0.22 -1.99 26.08 o 5 8 1 226.07 251.29 63.80 o 6 8 1 110.18 62.44 89.88 o -5 9 1 1.56 -46.76 46.76 o -4 9 1 318.03 261.62 98.71 o -3 9 1 29.64 128.40 84.26 o -2 9 1 28.18 -65.00 67.41 o -1 9 1 62.63 107.75 35.59 o 0 9 1 218.41 264.12 30.24 o 1 9 1 0.10 -27.05 27.05 o 2 9 1 60.93 44.14 71.42 o 3 9 1 49.67 -77.04 77.04 o 4 9 1 1.56 -4.77 35.04 o 5 9 1 5.44 -1.24 53.06 o -4 10 1 2.16 4.01 96.30 o -3 10 1 15.78 -38.52 88.28 o -2 10 1 13.75 101.12 82.66 o -1 10 1 27.63 72.29 33.18 o 0 10 1 0.81 14.02 44.25 o 1 10 1 23.13 45.55 58.58 o 2 10 1 11.09 -2.84 55.37 o 3 10 1 2.60 33.91 42.77 o 4 10 1 0.44 33.57 61.79 o -2 11 1 0.13 8.03 94.70 o -1 11 1 0.24 -49.94 49.94 o 0 11 1 68.60 37.19 52.49 o 1 11 1 1.22 -49.66 49.66 o 2 11 1 0.26 3.27 51.93 o -8 0 2 11.91 14.26 53.30 o -6 0 2 697.72 691.81 44.18 o -4 0 2 5181.94 5627.98 101.34 o -2 0 2 9674.95 10053.21 203.61 o 2 0 2 13392.79 14237.10 169.45 o 4 0 2 767.29 831.42 29.19 o 6 0 2 9391.41 8864.19 244.99 o 8 0 2 559.37 532.92 73.19 o -9 1 2 0.42 -96.60 111.15 o -8 1 2 154.84 141.23 40.49 o -7 1 2 45.98 42.60 42.05 o -6 1 2 4544.49 4518.09 72.31 o -5 1 2 469.46 479.11 20.26 o -4 1 2 5757.08 6364.30 71.70 o -3 1 2 3102.45 3265.28 40.13 o -2 1 2 10588.38 11089.66 97.29 o -1 1 2 6346.04 6414.64 63.59 o 1 1 2 3675.84 3661.71 32.88 o 2 1 2 9942.00 10533.80 96.76 o 3 1 2 1567.43 1555.25 25.31 o 4 1 2 2559.47 2827.93 41.63 o 5 1 2 1049.56 1046.61 33.14 o 6 1 2 476.07 447.28 26.74 o 7 1 2 366.01 414.04 43.75 o 8 1 2 269.56 174.34 50.05 o 9 1 2 31.48 139.76 80.25 o -9 2 2 106.90 51.87 100.31 o -8 2 2 39.33 -10.83 54.73 o -7 2 2 599.17 558.37 56.05 o -6 2 2 57.23 20.08 21.81 o -5 2 2 1254.49 1205.80 32.57 o -4 2 2 1299.70 1480.23 32.03 o -3 2 2 56.90 11.17 10.03 o -2 2 2 1739.82 1768.66 26.16 o -1 2 2 13958.57 13926.83 175.81 o 0 2 2 3081.45 2885.42 46.98 o 1 2 2 3542.94 3475.17 36.72 o 2 2 2 3077.98 3047.22 37.66 o 3 2 2 9755.20 10319.25 111.08 o 4 2 2 628.92 665.10 22.60 o 5 2 2 492.85 496.52 24.22 o 6 2 2 3293.78 3178.48 68.28 o 7 2 2 3.66 -48.76 48.76 o 8 2 2 68.49 89.54 61.57 o 9 2 2 30.85 -34.36 92.29 o -9 3 2 4.53 97.32 69.74 o -8 3 2 2.00 2.39 56.98 o -7 3 2 191.28 267.49 82.66 o -6 3 2 226.44 257.97 35.63 o -5 3 2 554.56 519.42 24.10 o -4 3 2 13.75 20.93 13.79 o -3 3 2 5486.95 5440.87 66.95 o -2 3 2 168.31 141.21 11.72 o -1 3 2 3259.45 3205.85 51.33 o 0 3 2 3525.26 3352.14 54.64 o 1 3 2 5199.66 4844.73 61.68 o 2 3 2 671.02 677.98 15.34 o 3 3 2 1049.60 979.65 22.37 o 4 3 2 1.62 -8.97 13.24 o 5 3 2 2790.72 2799.52 51.32 o 6 3 2 98.69 76.15 25.84 o 7 3 2 379.26 302.07 62.35 o 8 3 2 88.03 125.26 63.69 o 9 3 2 255.29 225.80 77.27 o -8 4 2 51.43 30.84 62.09 o -7 4 2 1102.57 1085.77 89.48 o -6 4 2 71.88 82.51 27.07 o -5 4 2 726.97 785.77 26.78 o -4 4 2 323.62 304.65 19.19 o -3 4 2 315.37 318.27 17.55 o -2 4 2 2.71 -5.63 10.55 o -1 4 2 2264.69 2113.77 43.35 o 0 4 2 4883.88 4917.68 71.26 o 1 4 2 3052.88 3109.43 50.55 o 2 4 2 627.52 627.73 16.09 o 3 4 2 2247.59 2245.89 35.12 o 4 4 2 147.41 126.32 14.55 o 5 4 2 157.96 139.23 20.90 o 6 4 2 210.50 207.50 32.80 o 7 4 2 45.48 11.69 54.48 o 8 4 2 200.09 99.35 103.52 o -8 5 2 62.19 160.63 119.57 o -7 5 2 36.10 91.11 56.55 o -6 5 2 6.01 -34.07 34.07 o -5 5 2 35.72 35.55 22.76 o -4 5 2 271.30 274.24 19.75 o -3 5 2 262.50 276.46 19.80 o -2 5 2 126.95 134.92 19.72 o -1 5 2 172.05 221.26 17.49 o 0 5 2 285.71 282.20 17.21 o 1 5 2 400.22 396.47 21.00 o 2 5 2 373.90 353.57 19.93 o 3 5 2 342.70 316.46 16.53 o 4 5 2 291.77 317.31 20.88 o 5 5 2 132.16 112.54 41.18 o 6 5 2 159.70 83.32 70.08 o 7 5 2 16.48 60.91 56.58 o 8 5 2 37.51 112.26 106.33 o -8 6 2 40.97 6.24 64.18 o -7 6 2 537.58 609.73 74.23 o -6 6 2 74.54 40.53 59.19 o -5 6 2 45.46 31.61 23.75 o -4 6 2 426.59 464.69 25.22 o -3 6 2 27.67 18.27 19.93 o -2 6 2 326.72 312.67 25.01 o -1 6 2 485.80 413.21 18.24 o 0 6 2 4042.91 3972.46 68.81 o 1 6 2 34.77 32.84 12.76 o 2 6 2 9.00 -17.98 17.98 o 3 6 2 1068.34 1021.47 30.06 o 4 6 2 1696.47 1819.49 42.66 o 5 6 2 241.72 261.95 38.01 o 6 6 2 20.80 6.66 36.15 o 7 6 2 0.32 -53.64 62.19 o -7 7 2 0.50 36.59 60.05 o -6 7 2 7.82 12.40 39.20 o -5 7 2 379.98 357.61 34.96 o -4 7 2 516.79 594.58 34.23 o -3 7 2 88.04 84.61 36.78 o -2 7 2 16.35 33.53 31.34 o -1 7 2 23.27 37.43 19.77 o 0 7 2 16.19 6.64 14.38 o 1 7 2 45.50 17.46 14.61 o 2 7 2 25.68 -41.50 41.50 o 3 7 2 9.16 39.97 23.44 o 4 7 2 233.95 232.29 27.73 o 5 7 2 58.25 115.20 42.72 o 6 7 2 58.27 92.31 58.29 o 7 7 2 37.29 68.46 63.37 o -6 8 2 23.54 38.03 57.45 o -5 8 2 292.65 378.21 98.31 o -4 8 2 77.92 38.31 36.23 o -3 8 2 309.39 354.95 59.55 o -2 8 2 77.25 29.48 43.34 o -1 8 2 13.47 -5.54 21.68 o 0 8 2 180.46 199.02 20.19 o 1 8 2 375.69 417.95 29.76 o 2 8 2 173.22 86.40 58.18 o 3 8 2 567.21 503.20 32.33 o 4 8 2 439.06 563.89 55.52 o 5 8 2 221.04 216.03 56.56 o 6 8 2 187.16 141.97 116.77 o -5 9 2 69.69 76.71 52.73 o -4 9 2 235.78 152.48 97.91 o -3 9 2 9.60 71.42 81.05 o -2 9 2 0.69 29.69 67.41 o -1 9 2 8.75 109.94 67.41 o 0 9 2 0.97 -20.40 24.75 o 1 9 2 12.03 -17.19 38.15 o 2 9 2 42.36 17.50 37.05 o 3 9 2 205.51 271.56 38.66 o 4 9 2 53.45 14.34 73.43 o 5 9 2 36.23 64.20 56.09 o -4 10 2 87.10 127.60 103.52 o -3 10 2 116.69 76.24 93.09 o -2 10 2 69.68 36.92 80.25 o -1 10 2 7.70 -25.30 30.91 o 0 10 2 49.94 69.53 44.98 o 1 10 2 37.91 56.53 47.43 o 2 10 2 15.20 51.85 65.40 o 3 10 2 92.20 111.10 89.88 o 4 10 2 0.04 -32.36 49.73 o -2 11 2 16.17 40.93 92.29 o -1 11 2 48.86 45.30 85.87 o 0 11 2 7.18 47.83 54.47 o 1 11 2 2.01 42.55 80.65 o 2 11 2 105.84 75.95 59.98 o -9 0 3 209.26 270.45 89.08 o -7 0 3 8.12 42.93 47.43 o -5 0 3 992.40 980.27 34.66 o -3 0 3 1429.26 1477.86 37.65 o -1 0 3 14110.81 14498.87 195.22 o 1 0 3 7725.39 7971.31 96.27 o 3 0 3 898.78 1028.90 29.05 o 5 0 3 5227.51 5330.19 94.67 o 7 0 3 722.08 591.35 68.18 o 9 0 3 1300.32 1243.89 129.20 o -9 1 3 33.39 18.84 67.24 o -8 1 3 11.69 53.87 38.17 o -7 1 3 3600.84 3500.72 94.30 o -6 1 3 64.66 59.73 20.71 o -5 1 3 166.41 136.23 15.98 o 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