#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212340.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_2212340_Fobs loop_ _publ_author_name 'Krishnaiah, M.' 'Radha Krishna, J.' 'Jagadeesh Kumar, N.' 'Devandranath Reddy, C.' 'Rao, S. N.' _publ_section_title ; 6-Chloro-2-(4-chlorophenoxy)-2-thioxo-4-trichloromethyl-4H-1,3,2-benzodioxaphosphorine ; _journal_coeditor_code RZ2105 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o731 _journal_page_last o732 _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 100.694 _cell_angle_beta 101.516 _cell_angle_gamma 112.166 _cell_length_a 9.4022 _cell_length_b 10.6065 _cell_length_c 10.6577 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file rz2105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SOR10 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.91 _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 0 407.24 460.06 20.28 o 2 0 0 3081.34 3114.84 78.30 o 3 0 0 2004.06 1804.39 66.69 o 4 0 0 262.60 275.02 14.33 o 5 0 0 1129.22 1029.25 50.26 o 6 0 0 122.55 133.43 16.54 o 7 0 0 24.19 17.34 13.94 o 8 0 0 72.77 59.26 17.39 o 9 0 0 20.84 29.92 18.81 o -10 1 0 13.84 -3.80 17.17 o -9 1 0 33.45 30.60 16.15 o -8 1 0 4.36 -14.45 14.45 o -7 1 0 165.22 137.17 17.56 o -6 1 0 153.93 127.31 15.69 o -5 1 0 950.45 970.27 47.54 o -4 1 0 1059.67 1064.83 52.41 o -3 1 0 53.47 48.56 8.50 o -2 1 0 1228.06 1230.56 49.69 o -1 1 0 2982.82 2732.74 49.18 o 0 1 0 3556.67 3730.32 218.93 o 1 1 0 857.82 844.72 40.57 o 2 1 0 177.20 205.33 10.99 o 3 1 0 434.71 397.80 21.25 o 4 1 0 1487.41 1479.06 62.27 o 5 1 0 142.44 124.76 15.07 o 6 1 0 498.30 484.94 23.63 o 7 1 0 1.61 12.41 13.43 o 8 1 0 8.24 -12.69 15.52 o 9 1 0 0.15 -9.80 16.60 o -10 2 0 6.24 3.68 16.77 o -9 2 0 0.77 -1.02 15.35 o -8 2 0 50.06 12.46 15.35 o -7 2 0 8.32 5.21 13.60 o -6 2 0 1146.57 1074.13 50.99 o -5 2 0 937.36 927.04 45.16 o -4 2 0 2962.88 3054.95 85.95 o -3 2 0 809.27 770.95 43.00 o -2 2 0 171.96 154.79 8.84 o -1 2 0 4602.53 4470.22 79.83 o 0 2 0 1458.65 1473.95 97.45 o 1 2 0 4547.51 5043.71 102.78 o 2 2 0 1027.94 1156.34 55.30 o 3 2 0 756.75 791.23 37.45 o 4 2 0 1167.98 1123.93 52.64 o 5 2 0 135.60 135.24 16.88 o 6 2 0 2.58 0.00 14.39 o 7 2 0 35.21 32.75 14.84 o 8 2 0 27.79 28.44 18.36 o -10 3 0 129.80 129.01 19.94 o -9 3 0 44.64 25.33 14.11 o -8 3 0 76.79 56.54 16.54 o -7 3 0 91.66 83.57 13.77 o -6 3 0 284.99 294.11 16.71 o -5 3 0 1065.68 1081.66 51.50 o -4 3 0 2845.13 2889.74 81.76 o -3 3 0 5320.04 4729.83 99.72 o -2 3 0 2477.30 2439.70 73.43 o -1 3 0 2337.92 2142.64 67.76 o 0 3 0 311.45 353.47 20.74 o 1 3 0 70.20 55.75 10.88 o 2 3 0 34.85 58.24 10.65 o 3 3 0 40.93 41.13 11.78 o 4 3 0 9.77 24.14 12.46 o 5 3 0 9.37 3.80 15.18 o 6 3 0 104.81 88.44 18.24 o 7 3 0 6.96 -17.45 17.45 o 8 3 0 23.67 20.96 17.79 o -10 4 0 6.31 15.07 15.92 o -9 4 0 5.31 12.92 15.30 o -8 4 0 240.98 239.78 22.32 o -7 4 0 0.94 2.10 12.63 o -6 4 0 242.48 249.01 15.58 o -5 4 0 1149.41 1134.07 52.30 o -4 4 0 107.13 96.89 9.63 o -3 4 0 1646.62 1653.06 65.55 o -2 4 0 15.84 8.50 8.05 o -1 4 0 2135.42 1943.66 71.28 o 0 4 0 2062.82 2166.42 146.26 o 1 4 0 3026.49 3254.67 89.58 o 2 4 0 858.55 901.49 44.59 o 3 4 0 6.33 19.89 12.18 o 4 4 0 41.92 44.42 15.30 o 5 4 0 44.57 45.78 15.69 o 6 4 0 105.58 109.12 19.60 o 7 4 0 6.33 17.39 15.86 o -10 5 0 55.56 62.10 18.07 o -9 5 0 4.16 -12.97 13.99 o -8 5 0 24.54 41.93 13.77 o -7 5 0 449.32 438.59 23.34 o -6 5 0 0.47 9.75 9.75 o -5 5 0 155.57 147.08 13.20 o -4 5 0 1253.51 1241.32 55.24 o -3 5 0 784.08 829.19 43.40 o -2 5 0 1529.35 1559.57 64.76 o -1 5 0 170.73 163.29 13.20 o 0 5 0 1337.55 1272.35 133.57 o 1 5 0 2145.36 2141.91 72.69 o 2 5 0 96.56 126.06 16.60 o 3 5 0 300.17 292.75 21.59 o 4 5 0 2.08 -16.32 16.32 o 5 5 0 167.02 175.36 22.38 o 6 5 0 31.98 9.97 18.64 o 7 5 0 1.53 -8.90 17.62 o -10 6 0 37.28 17.28 16.37 o -9 6 0 64.58 24.08 16.66 o -8 6 0 297.28 286.97 21.81 o -7 6 0 116.12 129.58 15.81 o -6 6 0 271.06 239.89 17.39 o -5 6 0 1174.51 1169.54 49.52 o -4 6 0 45.59 52.86 10.82 o -3 6 0 369.64 337.97 16.94 o -2 6 0 385.10 373.72 17.85 o -1 6 0 388.61 348.05 17.96 o 0 6 0 201.39 211.77 14.82 o 1 6 0 373.05 406.92 22.61 o 2 6 0 327.76 346.80 23.46 o 3 6 0 327.30 322.05 26.06 o 4 6 0 10.57 0.91 17.28 o 5 6 0 5.10 -18.02 18.02 o 6 6 0 3.90 -18.53 18.53 o -10 7 0 0.03 10.54 14.73 o -9 7 0 77.62 107.65 15.58 o -8 7 0 202.03 201.87 19.72 o -7 7 0 0.54 -4.70 12.12 o -6 7 0 119.91 121.19 14.11 o -5 7 0 400.39 393.43 20.79 o -4 7 0 737.00 732.93 33.20 o -3 7 0 1256.63 1172.99 54.22 o -2 7 0 997.30 965.06 47.03 o -1 7 0 497.51 450.43 23.17 o 0 7 0 153.18 144.72 34.19 o 1 7 0 10.78 3.91 17.51 o 2 7 0 255.06 301.54 24.08 o 3 7 0 73.03 -10.94 10.94 o 4 7 0 41.76 30.14 18.24 o 5 7 0 14.18 40.06 19.38 o -10 8 0 73.57 114.85 16.88 o -9 8 0 54.71 54.05 17.90 o -8 8 0 52.90 66.86 15.07 o -7 8 0 436.40 420.18 22.89 o -6 8 0 7.96 -13.31 13.31 o -5 8 0 1.94 17.28 12.01 o -4 8 0 0.00 16.88 11.95 o -3 8 0 1372.85 1267.95 49.58 o -2 8 0 1110.95 1102.00 45.89 o -1 8 0 55.30 62.04 14.90 o 0 8 0 0.14 4.36 13.54 o 1 8 0 0.22 -17.51 17.51 o 2 8 0 21.59 29.12 18.92 o 3 8 0 75.50 68.67 20.06 o 4 8 0 0.30 17.05 18.13 o -9 9 0 41.86 36.66 16.20 o -8 9 0 149.89 157.40 19.04 o -7 9 0 33.82 34.39 14.56 o -6 9 0 46.97 46.52 14.73 o -5 9 0 69.59 83.91 15.35 o -4 9 0 1617.33 1549.77 46.29 o -3 9 0 589.70 527.66 28.90 o -2 9 0 9.87 19.83 13.77 o -1 9 0 286.33 249.07 21.98 o 0 9 0 78.37 83.33 13.68 o 1 9 0 0.27 4.19 18.53 o 2 9 0 140.77 142.50 25.27 o 3 9 0 14.19 54.39 17.22 o -9 10 0 81.19 137.34 17.90 o -8 10 0 11.60 9.92 12.46 o -7 10 0 81.68 134.45 19.09 o -6 10 0 16.48 7.88 15.01 o -5 10 0 3.79 -7.82 15.58 o -4 10 0 20.11 35.58 13.37 o -3 10 0 34.65 8.78 16.20 o -2 10 0 2.19 -10.14 16.20 o -1 10 0 0.20 14.45 13.71 o 0 10 0 315.84 306.59 19.63 o 1 10 0 40.63 64.31 20.57 o 2 10 0 0.13 -22.10 22.10 o -7 11 0 3.92 0.00 16.94 o -6 11 0 6.39 13.54 14.84 o -5 11 0 218.02 258.87 22.15 o -4 11 0 300.71 335.98 26.18 o -3 11 0 0.99 5.61 15.47 o -2 11 0 27.17 69.80 13.71 o -1 11 0 1.26 21.25 15.01 o 0 11 0 40.66 27.51 24.70 o 0 -11 1 75.78 86.84 14.72 o 1 -11 1 0.14 18.47 14.28 o 2 -11 1 30.65 38.75 17.56 o 3 -11 1 0.07 -3.29 16.09 o 4 -11 1 0.42 0.00 15.24 o 5 -11 1 53.84 91.28 18.98 o 6 -11 1 6.98 -15.24 15.24 o 7 -11 1 18.78 -10.43 17.85 o -2 -10 1 9.71 22.55 19.21 o -1 -10 1 164.40 168.56 24.19 o 0 -10 1 32.88 32.66 13.53 o 1 -10 1 21.85 24.08 17.05 o 2 -10 1 280.98 320.52 23.80 o 3 -10 1 13.11 10.60 12.86 o 4 -10 1 449.83 450.66 27.08 o 5 -10 1 15.30 -15.41 15.41 o 6 -10 1 214.20 221.25 21.87 o 7 -10 1 79.03 66.40 17.62 o 8 -10 1 22.78 20.96 14.56 o 9 -10 1 14.87 11.95 16.20 o -3 -9 1 16.30 39.43 19.72 o -2 -9 1 31.84 13.26 21.25 o -1 -9 1 39.58 29.24 20.00 o 0 -9 1 0.80 -12.33 16.63 o 1 -9 1 162.65 181.87 19.21 o 2 -9 1 18.82 0.00 15.47 o 3 -9 1 339.89 366.18 24.25 o 4 -9 1 14.96 10.99 15.18 o 5 -9 1 374.89 377.17 22.55 o 6 -9 1 18.52 9.75 12.01 o 7 -9 1 43.11 19.60 15.52 o 8 -9 1 564.31 600.58 31.67 o 9 -9 1 0.88 -7.93 14.67 o -4 -8 1 0.17 2.32 18.36 o -3 -8 1 54.98 12.63 19.77 o -2 -8 1 142.33 113.37 22.55 o -1 -8 1 58.91 64.76 18.19 o 0 -8 1 506.75 515.77 45.75 o 1 -8 1 143.08 120.74 16.66 o 2 -8 1 18.16 9.63 13.65 o 3 -8 1 185.25 168.10 18.19 o 4 -8 1 791.66 830.50 40.96 o 5 -8 1 87.12 77.11 14.22 o 6 -8 1 55.17 32.01 13.99 o 7 -8 1 227.61 233.21 18.58 o 8 -8 1 128.90 104.02 17.85 o 9 -8 1 0.00 20.79 13.71 o 10 -8 1 22.04 13.60 16.49 o -5 -7 1 22.27 24.53 17.73 o -4 -7 1 48.12 34.56 17.62 o -3 -7 1 1.86 33.99 15.47 o -2 -7 1 227.03 257.51 22.38 o -1 -7 1 1029.81 1030.73 45.95 o 0 -7 1 120.10 121.04 11.42 o 1 -7 1 281.65 272.24 17.73 o 2 -7 1 436.95 437.85 22.15 o 3 -7 1 1097.09 1071.35 49.92 o 4 -7 1 159.51 185.67 15.64 o 5 -7 1 319.23 311.22 20.28 o 6 -7 1 26.50 33.71 11.95 o 7 -7 1 2.19 28.95 11.11 o 8 -7 1 1274.00 1366.14 42.10 o 9 -7 1 114.45 159.61 20.06 o 10 -7 1 3.84 -3.68 14.73 o -6 -6 1 8.42 16.71 17.34 o -5 -6 1 132.95 146.80 20.96 o -4 -6 1 130.28 107.65 20.45 o -3 -6 1 26.76 39.89 17.62 o -2 -6 1 143.85 110.20 18.92 o -1 -6 1 25.91 30.09 14.33 o 0 -6 1 24.75 22.80 8.12 o 1 -6 1 4.39 6.86 9.12 o 2 -6 1 161.48 157.23 14.11 o 3 -6 1 104.00 126.35 12.35 o 4 -6 1 769.88 797.41 40.51 o 5 -6 1 1211.19 1126.82 48.44 o 6 -6 1 425.01 419.84 21.76 o 7 -6 1 14.84 29.58 11.78 o 8 -6 1 503.94 543.35 27.82 o 9 -6 1 18.62 33.54 13.37 o 10 -6 1 0.01 13.20 14.62 o -7 -5 1 0.41 0.00 17.34 o -6 -5 1 5.20 14.96 17.11 o -5 -5 1 444.24 425.22 27.59 o -4 -5 1 17.44 6.46 17.00 o -3 -5 1 936.57 966.99 46.57 o -2 -5 1 744.43 771.74 38.07 o -1 -5 1 30.28 36.43 12.63 o 0 -5 1 351.22 322.30 12.44 o 1 -5 1 424.57 435.25 24.53 o 2 -5 1 370.80 301.82 17.73 o 3 -5 1 1092.88 1144.27 56.43 o 4 -5 1 305.86 361.08 18.70 o 5 -5 1 28.05 16.83 9.52 o 6 -5 1 0.17 -10.65 10.65 o 7 -5 1 317.38 281.08 21.64 o 8 -5 1 184.11 169.07 19.43 o 9 -5 1 119.40 127.82 19.15 o 10 -5 1 5.56 -3.57 16.43 o -8 -4 1 26.36 43.80 18.30 o -7 -4 1 41.75 43.57 18.47 o -6 -4 1 47.12 10.60 16.94 o -5 -4 1 87.23 84.93 17.62 o -4 -4 1 1793.94 1674.59 58.81 o -3 -4 1 52.97 53.77 13.20 o -2 -4 1 10.65 -1.98 11.56 o -1 -4 1 290.84 295.87 16.15 o 0 -4 1 519.23 487.87 25.13 o 1 -4 1 138.51 114.96 10.60 o 2 -4 1 1544.44 1630.96 66.29 o 3 -4 1 26.06 17.56 7.42 o 4 -4 1 49.30 44.25 8.61 o 5 -4 1 1970.62 2158.05 69.24 o 6 -4 1 272.80 276.83 17.00 o 7 -4 1 1001.43 969.42 41.25 o 8 -4 1 554.12 548.45 27.37 o 9 -4 1 67.85 41.76 16.37 o 10 -4 1 0.74 -6.06 14.79 o -8 -3 1 28.05 24.87 18.70 o -7 -3 1 63.37 51.84 19.26 o -6 -3 1 761.63 746.36 33.94 o -5 -3 1 154.60 147.42 17.85 o -4 -3 1 332.86 330.37 19.32 o -3 -3 1 115.22 128.22 12.86 o -2 -3 1 43.00 45.95 10.54 o -1 -3 1 2010.40 2192.39 72.52 o 0 -3 1 2440.90 2652.88 200.15 o 1 -3 1 2491.70 2361.40 70.60 o 2 -3 1 6864.42 6772.47 121.31 o 3 -3 1 4252.27 4214.92 98.25 o 4 -3 1 412.02 386.47 20.23 o 5 -3 1 1.03 -6.29 8.67 o 6 -3 1 139.12 122.16 14.45 o 7 -3 1 1112.29 1125.91 44.42 o 8 -3 1 5.72 15.47 12.97 o 9 -3 1 73.86 89.12 17.79 o 10 -3 1 19.49 32.07 17.17 o -9 -2 1 12.74 45.44 15.69 o -8 -2 1 174.91 142.89 22.38 o -7 -2 1 0.37 -12.01 14.39 o -6 -2 1 9.57 13.99 13.99 o -5 -2 1 697.61 721.32 38.13 o -4 -2 1 782.51 865.34 43.91 o -3 -2 1 1315.73 1332.26 59.21 o -2 -2 1 12.72 1.98 9.07 o -1 -2 1 213.49 213.94 13.99 o 0 -2 1 541.67 538.26 42.75 o 1 -2 1 1204.73 1193.62 44.99 o 2 -2 1 339.49 323.97 15.41 o 3 -2 1 1925.49 1801.16 66.57 o 4 -2 1 1567.82 1639.41 64.36 o 5 -2 1 65.55 58.70 10.26 o 6 -2 1 134.01 129.52 14.67 o 7 -2 1 1318.06 1249.20 46.57 o 8 -2 1 18.42 19.66 13.88 o 9 -2 1 136.47 124.70 21.08 o 10 -2 1 33.75 7.59 17.62 o -9 -1 1 51.21 38.92 18.58 o -8 -1 1 68.62 85.95 16.49 o -7 -1 1 17.32 22.15 15.30 o -6 -1 1 422.50 397.00 23.23 o -5 -1 1 2390.84 2453.98 73.03 o -4 -1 1 370.08 370.20 17.17 o -3 -1 1 58.02 38.98 9.18 o -2 -1 1 31295.67 30164.95 240.74 o -1 -1 1 664.27 718.88 35.81 o 0 -1 1 294.55 294.82 10.66 o 1 -1 1 421.21 387.94 19.04 o 2 -1 1 66.03 74.96 8.84 o 3 -1 1 2385.74 2419.08 75.64 o 4 -1 1 621.60 709.19 34.28 o 5 -1 1 851.20 866.25 38.24 o 6 -1 1 944.02 898.26 41.64 o 7 -1 1 44.10 59.72 14.45 o 8 -1 1 46.15 73.60 15.35 o 9 -1 1 39.40 26.29 18.07 o -10 0 1 96.18 130.94 20.79 o -9 0 1 302.87 298.08 27.65 o -8 0 1 3.40 0.91 14.33 o -7 0 1 487.39 501.77 25.10 o -6 0 1 9.64 13.03 11.50 o -5 0 1 1290.06 1219.34 53.83 o -4 0 1 326.47 361.76 16.77 o -3 0 1 4127.08 4069.02 94.00 o -2 0 1 1447.08 1611.08 54.51 o -1 0 1 5.64 7.42 4.25 o 0 0 1 45.38 54.34 2.95 o 1 0 1 1144.29 1063.53 43.68 o 2 0 1 48.82 63.00 9.01 o 3 0 1 112.21 108.16 11.33 o 4 0 1 96.79 83.80 10.88 o 5 0 1 379.02 361.88 18.64 o 6 0 1 181.05 161.48 17.34 o 7 0 1 0.09 -13.88 13.88 o 8 0 1 19.79 20.74 15.92 o 9 0 1 75.40 85.50 19.77 o -10 1 1 7.40 -2.44 15.52 o -9 1 1 183.51 199.83 20.23 o -8 1 1 3.42 -14.73 14.73 o -7 1 1 474.21 434.85 23.80 o -6 1 1 0.79 -7.93 10.77 o -5 1 1 604.93 572.87 29.24 o -4 1 1 1724.30 1747.96 65.50 o -3 1 1 293.16 299.38 16.32 o -2 1 1 299.97 309.47 17.73 o -1 1 1 80.75 67.31 5.61 o 0 1 1 1685.99 1789.72 100.00 o 1 1 1 7565.27 7690.79 117.06 o 2 1 1 2161.44 2240.32 72.69 o 3 1 1 520.58 588.68 29.58 o 4 1 1 3.12 -10.99 10.99 o 5 1 1 2103.33 2151.82 65.50 o 6 1 1 191.17 212.24 19.49 o 7 1 1 40.16 53.32 14.16 o 8 1 1 42.43 44.31 18.30 o 9 1 1 5.05 21.76 15.92 o -10 2 1 2.97 -1.25 14.11 o -9 2 1 626.74 611.57 33.09 o -8 2 1 0.29 -13.60 13.60 o -7 2 1 404.30 414.91 21.25 o -6 2 1 840.71 859.11 41.87 o -5 2 1 1208.64 1327.05 56.26 o -4 2 1 0.22 6.80 7.20 o -3 2 1 80.52 79.89 8.05 o -2 2 1 402.88 424.82 21.08 o -1 2 1 3048.05 3301.08 74.79 o 0 2 1 1947.33 1936.99 114.08 o 1 2 1 0.00 0.28 8.78 o 2 2 1 569.52 583.18 34.16 o 3 2 1 2542.50 2613.47 78.02 o 4 2 1 1158.16 1189.65 54.22 o 5 2 1 649.53 624.43 37.22 o 6 2 1 19.46 12.41 15.69 o 7 2 1 0.36 -2.04 14.05 o 8 2 1 9.31 5.89 17.73 o -10 3 1 22.25 24.02 16.94 o -9 3 1 46.22 33.32 16.37 o -8 3 1 1.14 -11.67 13.31 o -7 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