#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181279 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/57/2235788.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_2235788_Fobs loop_ _publ_author_name 'Tabata, Hideyuki' 'Okuno, Tsunehisa' _publ_section_title ; 10-(1,2,2-Trichlorovinyl)-10H-phenothiazine 5,5-dioxide ; _journal_coeditor_code FF2076 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2519 _journal_volume 68 _journal_year 2012 _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 93.028 _cell_angle_gamma 90.000 _cell_length_a 7.7033 _cell_length_b 12.7660 _cell_length_c 14.8842 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file ff2076Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' O2PTZCClCCl2_2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.17 _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 3906.81 3909.34 41.81 o 4 0 0 673.44 717.06 11.11 o 6 0 0 456.75 444.75 14.40 o 8 0 0 10.07 16.15 6.12 o 1 1 0 213.06 253.81 8.87 o 2 1 0 838.32 816.06 12.00 o 3 1 0 294.68 319.16 7.67 o 4 1 0 195.40 161.65 5.95 o 5 1 0 155.21 142.59 5.49 o 6 1 0 1256.33 1246.16 20.36 o 7 1 0 292.01 269.14 23.01 o 8 1 0 1928.79 1962.17 43.59 o 0 2 0 6370.01 6256.90 94.40 o 1 2 0 7021.34 6817.76 65.14 o 2 2 0 1388.77 1250.07 11.69 o 3 2 0 148.10 153.33 5.55 o 4 2 0 3.17 4.16 2.15 o 5 2 0 2611.10 2570.88 44.66 o 6 2 0 1608.48 1620.95 26.66 o 7 2 0 696.65 718.68 28.06 o 8 2 0 335.34 338.85 15.10 o 1 3 0 18997.78 18838.83 314.79 o 2 3 0 522.05 526.38 12.46 o 3 3 0 2474.44 2429.13 21.31 o 4 3 0 1240.92 1290.97 16.84 o 5 3 0 146.95 150.57 10.72 o 6 3 0 762.39 780.57 15.09 o 7 3 0 1160.74 1202.25 23.91 o 8 3 0 499.62 509.49 35.74 o 9 3 0 968.15 998.50 28.04 o 0 4 0 1228.02 1068.67 17.70 o 1 4 0 7415.51 7266.98 110.01 o 2 4 0 184.04 235.18 8.35 o 3 4 0 4762.55 4929.22 52.79 o 4 4 0 2.92 4.06 4.49 o 5 4 0 865.73 827.31 25.56 o 6 4 0 2.58 6.08 2.97 o 7 4 0 70.99 76.99 12.86 o 8 4 0 54.42 56.88 11.72 o 9 4 0 566.84 581.61 17.07 o 1 5 0 332.27 324.34 10.34 o 2 5 0 1083.68 1251.74 14.51 o 3 5 0 154.30 156.04 8.69 o 4 5 0 3059.79 2984.45 58.30 o 5 5 0 654.77 614.05 17.18 o 6 5 0 87.03 91.07 14.27 o 7 5 0 15.59 7.35 4.13 o 8 5 0 649.81 607.98 46.88 o 9 5 0 43.16 37.96 15.11 o 0 6 0 2480.34 2550.92 57.54 o 1 6 0 1.69 2.40 4.54 o 2 6 0 166.04 162.40 12.70 o 3 6 0 788.32 796.14 27.13 o 4 6 0 4090.93 4210.92 53.65 o 5 6 0 2162.29 2273.23 31.38 o 6 6 0 746.16 712.62 19.20 o 7 6 0 217.02 205.01 34.52 o 8 6 0 174.74 139.64 21.39 o 9 6 0 119.55 66.69 28.69 o 1 7 0 101.43 84.12 18.57 o 2 7 0 3175.06 3387.42 48.18 o 3 7 0 2191.57 2214.53 43.82 o 4 7 0 228.16 255.25 15.65 o 5 7 0 101.41 87.01 11.48 o 6 7 0 482.93 462.26 23.72 o 7 7 0 516.61 447.53 31.17 o 8 7 0 159.08 128.06 32.27 o 9 7 0 6.39 9.88 19.03 o 0 8 0 11.97 30.06 13.74 o 1 8 0 103.23 86.07 14.55 o 2 8 0 2792.42 2876.53 75.60 o 3 8 0 35.87 25.91 7.91 o 4 8 0 1074.77 1010.05 33.92 o 5 8 0 289.26 263.39 25.08 o 6 8 0 22.90 29.35 11.54 o 7 8 0 21.82 36.78 12.60 o 8 8 0 5.28 9.11 13.61 o 1 9 0 12.10 11.64 9.68 o 2 9 0 172.63 181.91 16.12 o 3 9 0 387.99 395.99 22.57 o 4 9 0 1720.88 1763.11 32.00 o 5 9 0 1.54 7.19 5.99 o 6 9 0 83.12 85.39 22.89 o 7 9 0 181.14 145.33 46.01 o 8 9 0 555.60 559.08 70.49 o 0 10 0 876.38 865.00 33.58 o 1 10 0 50.01 37.44 11.54 o 2 10 0 35.80 24.54 9.17 o 3 10 0 525.33 526.34 16.92 o 4 10 0 2594.13 2761.89 53.33 o 5 10 0 390.65 388.14 20.30 o 6 10 0 561.96 600.67 31.78 o 7 10 0 29.07 12.59 11.76 o 1 11 0 820.18 806.38 20.65 o 2 11 0 659.15 677.09 33.01 o 3 11 0 80.80 84.95 13.13 o 4 11 0 659.27 637.66 33.84 o 5 11 0 4.53 10.05 8.90 o 6 11 0 59.49 37.77 26.35 o 7 11 0 66.51 54.78 23.94 o 0 12 0 179.39 161.13 40.65 o 1 12 0 206.28 211.00 33.13 o 2 12 0 1191.75 1217.44 31.90 o 3 12 0 288.41 275.14 20.87 o 4 12 0 94.46 55.24 11.77 o 5 12 0 155.94 155.68 20.37 o 6 12 0 3.08 17.59 22.93 o 1 13 0 46.25 74.20 17.45 o 2 13 0 3.95 -3.40 12.93 o 3 13 0 2146.35 2348.67 74.25 o 4 13 0 13.25 14.72 8.57 o 5 13 0 1.11 -6.22 13.45 o 6 13 0 469.98 588.52 30.05 o 0 14 0 504.22 517.25 79.06 o 1 14 0 81.99 66.90 16.00 o 2 14 0 40.40 43.39 12.70 o 3 14 0 7.41 13.48 8.37 o 4 14 0 27.87 20.08 15.57 o 5 14 0 500.65 551.64 46.72 o 1 15 0 320.05 281.78 28.41 o 2 15 0 336.24 334.78 56.39 o 3 15 0 57.52 54.01 12.83 o 4 15 0 335.68 314.95 22.53 o 0 16 0 931.75 984.87 46.31 o 1 16 0 0.05 -7.90 12.49 o 2 16 0 228.75 158.74 34.40 o -7 0 1 349.41 347.69 22.69 o -5 0 1 0.16 -3.57 3.91 o -3 0 1 1929.53 1866.14 26.51 o -1 0 1 7141.80 7403.06 98.39 o 1 0 1 10670.11 10522.92 245.94 o 3 0 1 3663.85 3702.82 45.02 o 5 0 1 64.79 54.45 9.04 o 7 0 1 390.79 384.19 26.02 o -8 1 1 578.14 619.98 16.44 o -7 1 1 3935.21 4072.97 43.55 o -6 1 1 2179.99 2134.64 52.24 o -5 1 1 1346.05 1276.49 23.19 o -4 1 1 114.16 117.98 4.55 o -3 1 1 256.42 208.73 5.51 o -2 1 1 1735.13 1749.68 14.61 o -1 1 1 5039.13 5042.29 54.88 o 0 1 1 0.23 4.30 2.15 o 1 1 1 4702.81 4561.49 40.19 o 2 1 1 9978.63 10181.01 111.71 o 3 1 1 2930.80 2729.34 28.92 o 4 1 1 168.78 116.31 6.96 o 5 1 1 30.99 23.77 4.24 o 6 1 1 403.54 388.93 9.40 o 7 1 1 196.45 194.32 17.19 o 8 1 1 337.71 330.99 18.14 o 9 1 1 116.33 54.59 22.38 o -9 2 1 256.60 296.31 16.78 o -8 2 1 1010.81 1007.36 41.47 o -7 2 1 1168.49 1187.38 24.66 o -6 2 1 208.62 190.66 7.41 o -5 2 1 2087.84 2024.49 39.42 o -4 2 1 934.33 907.60 12.81 o -3 2 1 5739.73 5751.56 40.69 o -2 2 1 279.43 283.26 7.87 o -1 2 1 9841.43 9758.50 76.00 o 0 2 1 2610.65 2619.60 23.57 o 1 2 1 1138.62 1094.41 21.56 o 2 2 1 14871.26 15330.01 164.57 o 3 2 1 7823.10 7844.56 57.60 o 4 2 1 947.84 1041.91 22.17 o 5 2 1 0.06 2.45 3.81 o 6 2 1 178.26 182.75 11.47 o 7 2 1 763.10 773.29 16.57 o 8 2 1 26.20 21.90 11.44 o 9 2 1 1.14 -0.83 8.66 o -9 3 1 388.07 312.72 51.04 o -8 3 1 550.84 536.89 39.71 o -7 3 1 41.79 33.83 5.85 o -6 3 1 81.06 72.23 7.70 o -5 3 1 373.01 339.66 11.22 o -4 3 1 973.15 954.96 11.47 o -3 3 1 1364.41 1539.36 13.95 o -2 3 1 5687.15 5789.92 73.40 o -1 3 1 23930.07 24515.22 349.35 o 0 3 1 2372.84 2367.61 20.04 o 1 3 1 143.99 113.01 10.11 o 2 3 1 9244.93 9220.47 67.89 o 3 3 1 5646.87 5575.05 39.80 o 4 3 1 1284.51 1311.12 16.33 o 5 3 1 1206.08 1238.06 19.80 o 6 3 1 362.16 367.85 14.20 o 7 3 1 93.15 95.05 11.14 o 8 3 1 545.06 540.52 37.21 o 9 3 1 0.44 6.49 6.38 o -9 4 1 443.06 406.39 45.61 o -8 4 1 27.99 40.80 12.78 o -7 4 1 3140.82 3429.98 59.47 o -6 4 1 0.29 4.43 3.24 o -5 4 1 1293.26 1315.59 29.44 o -4 4 1 250.87 226.14 10.01 o -3 4 1 1318.13 1399.72 24.40 o -2 4 1 3020.60 3027.61 59.04 o -1 4 1 566.39 538.01 9.26 o 0 4 1 2922.83 2810.14 26.27 o 1 4 1 622.69 621.88 9.54 o 2 4 1 42.49 34.48 6.14 o 3 4 1 1420.26 1436.69 18.32 o 4 4 1 51.76 44.75 5.22 o 5 4 1 38.35 39.42 7.91 o 6 4 1 535.57 519.93 17.20 o 7 4 1 452.24 453.81 16.06 o 8 4 1 26.73 39.97 12.13 o 9 4 1 625.89 672.15 32.86 o -9 5 1 24.13 25.01 6.67 o -8 5 1 1.47 3.91 6.94 o -7 5 1 306.43 297.93 14.71 o -6 5 1 1032.31 1094.50 36.97 o -5 5 1 141.19 146.68 10.03 o -4 5 1 340.56 329.31 14.10 o -3 5 1 1220.02 1060.03 28.08 o -2 5 1 2694.44 2985.50 45.57 o -1 5 1 202.30 225.34 8.94 o 0 5 1 1697.32 1669.16 25.85 o 1 5 1 1689.98 1481.57 26.61 o 2 5 1 131.03 120.68 10.23 o 3 5 1 110.15 115.26 11.08 o 4 5 1 520.84 490.00 17.15 o 5 5 1 1564.82 1573.43 48.14 o 6 5 1 582.07 559.10 9.95 o 7 5 1 207.39 183.88 30.47 o 8 5 1 4.86 8.64 6.68 o 9 5 1 174.69 172.97 37.89 o -9 6 1 586.91 648.49 30.24 o -8 6 1 233.08 177.21 57.01 o -7 6 1 557.26 519.27 52.65 o -6 6 1 0.02 -2.74 5.06 o -5 6 1 6.73 15.91 3.61 o -4 6 1 1647.82 1648.27 21.43 o -3 6 1 293.19 282.60 13.01 o -2 6 1 52.09 50.12 7.62 o -1 6 1 1493.61 1473.20 25.06 o 0 6 1 142.40 152.27 16.83 o 1 6 1 27.03 12.56 5.50 o 2 6 1 382.97 309.92 8.61 o 3 6 1 912.78 899.59 22.63 o 4 6 1 448.31 427.03 20.40 o 5 6 1 1437.49 1407.10 30.38 o 6 6 1 1653.01 1614.40 34.75 o 7 6 1 1289.70 1414.05 66.86 o 8 6 1 17.57 15.85 19.19 o 9 6 1 0.50 7.53 7.60 o -9 7 1 23.20 2.77 20.36 o -8 7 1 0.03 3.37 15.01 o -7 7 1 139.15 138.80 20.30 o -6 7 1 10.70 0.21 6.51 o -5 7 1 103.56 97.32 13.67 o -4 7 1 198.81 223.72 19.67 o -3 7 1 81.73 61.24 8.61 o -2 7 1 71.30 51.26 13.49 o -1 7 1 5239.39 5043.18 327.97 o 0 7 1 1339.50 1410.15 41.01 o 1 7 1 1751.91 1739.59 25.74 o 2 7 1 139.42 128.89 7.78 o 3 7 1 191.28 184.23 10.81 o 4 7 1 1018.80 1036.53 16.65 o 5 7 1 910.19 970.97 26.11 o 6 7 1 477.43 520.74 23.31 o 7 7 1 62.71 46.68 15.18 o 8 7 1 153.01 147.38 47.96 o 9 7 1 48.13 21.08 15.97 o -8 8 1 10.54 21.78 9.45 o -7 8 1 447.03 590.79 91.32 o -6 8 1 33.36 35.49 7.99 o -5 8 1 993.99 950.64 39.77 o -4 8 1 0.27 18.83 5.93 o -3 8 1 2501.09 2652.11 58.23 o -2 8 1 307.48 301.08 20.11 o -1 8 1 6.89 10.27 9.74 o 0 8 1 1071.07 1116.41 23.88 o 1 8 1 25.63 9.45 8.67 o 2 8 1 1521.37 1633.77 58.19 o 3 8 1 24.52 9.20 6.08 o 4 8 1 2.95 2.94 3.66 o 5 8 1 39.77 24.55 13.73 o 6 8 1 0.07 8.64 6.39 o 7 8 1 1620.55 1691.53 79.64 o 8 8 1 30.33 22.77 17.07 o -8 9 1 38.52 14.77 12.18 o -7 9 1 12.92 -20.25 20.25 o -6 9 1 164.28 124.50 27.11 o -5 9 1 0.44 -5.46 8.08 o -4 9 1 2066.61 2137.51 35.53 o -3 9 1 1446.81 1449.24 34.97 o -2 9 1 408.89 441.27 16.95 o -1 9 1 2771.23 2904.91 47.33 o 0 9 1 619.59 612.90 28.25 o 1 9 1 1212.02 1158.37 23.89 o 2 9 1 135.75 165.33 26.26 o 3 9 1 4.51 -7.42 7.42 o 4 9 1 22.71 17.41 9.70 o 5 9 1 15.39 8.93 10.96 o 6 9 1 938.50 1027.70 32.43 o 7 9 1 387.53 481.04 45.88 o 8 9 1 60.45 62.29 19.02 o -7 10 1 663.57 718.01 45.02 o -6 10 1 38.33 9.03 15.58 o -5 10 1 68.12 71.83 15.25 o -4 10 1 24.29 14.81 6.76 o -3 10 1 261.97 244.45 22.20 o -2 10 1 202.30 194.89 19.73 o -1 10 1 1062.83 1116.08 29.87 o 0 10 1 252.97 209.35 19.49 o 1 10 1 3.93 -4.25 10.54 o 2 10 1 18.84 16.42 9.40 o 3 10 1 3.68 -0.42 9.72 o 4 10 1 59.48 68.15 12.11 o 5 10 1 1964.04 2219.88 48.47 o 6 10 1 233.48 193.67 22.34 o 7 10 1 77.74 132.96 30.71 o -7 11 1 13.41 10.54 21.03 o -6 11 1 16.39 13.70 21.44 o -5 11 1 63.52 52.56 11.31 o -4 11 1 401.91 431.42 20.66 o -3 11 1 1164.38 1179.61 26.57 o -2 11 1 1810.10 1842.52 41.44 o -1 11 1 1195.87 1168.63 39.20 o 0 11 1 468.50 458.29 17.57 o 1 11 1 954.43 975.94 30.61 o 2 11 1 0.88 8.48 6.26 o 3 11 1 522.80 512.68 25.95 o 4 11 1 88.49 85.02 17.09 o 5 11 1 22.66 21.58 12.00 o 6 11 1 229.43 189.29 45.88 o 7 11 1 147.66 173.13 23.85 o -6 12 1 359.18 345.34 76.55 o -5 12 1 421.48 388.98 23.20 o -4 12 1 3.11 8.93 10.02 o -3 12 1 97.73 83.01 18.13 o -2 12 1 203.46 193.77 37.21 o -1 12 1 11.83 9.09 11.30 o 0 12 1 85.66 85.03 21.83 o 1 12 1 554.56 548.56 19.94 o 2 12 1 40.25 28.66 13.69 o 3 12 1 494.51 489.07 19.09 o 4 12 1 99.24 121.10 21.38 o 5 12 1 172.99 153.62 34.63 o 6 12 1 132.87 160.24 42.71 o -6 13 1 439.08 513.86 44.19 o -5 13 1 31.34 51.89 28.09 o -4 13 1 157.18 147.08 17.85 o -3 13 1 5.75 6.92 11.81 o -2 13 1 209.14 174.52 21.87 o -1 13 1 797.86 800.28 29.00 o 0 13 1 3.70 12.49 12.25 o 1 13 1 299.59 341.20 38.00 o 2 13 1 12.15 7.12 10.64 o 3 13 1 582.47 630.05 29.50 o 4 13 1 342.82 353.21 53.92 o 5 13 1 0.10 13.66 16.37 o 6 13 1 151.48 136.07 44.55 o -5 14 1 64.67 50.67 19.58 o -4 14 1 409.42 440.31 25.35 o -3 14 1 649.60 676.07 28.34 o -2 14 1 258.28 196.90 34.83 o -1 14 1 65.96 48.69 15.41 o 0 14 1 1.10 8.98 10.18 o 1 14 1 8.31 24.23 15.17 o 2 14 1 59.67 46.91 14.36 o 3 14 1 161.10 141.11 20.44 o 4 14 1 219.23 171.75 38.12 o 5 14 1 320.45 347.76 66.47 o -4 15 1 22.66 33.24 13.30 o -3 15 1 255.08 204.98 29.20 o -2 15 1 28.81 31.96 16.21 o -1 15 1 344.18 351.60 23.10 o 0 15 1 102.29 94.89 21.61 o 1 15 1 322.19 330.22 26.20 o 2 15 1 0.74 10.11 10.02 o 3 15 1 255.63 290.82 33.23 o 4 15 1 4.32 -14.62 14.62 o -2 16 1 58.92 39.23 12.08 o -1 16 1 96.34 56.91 16.18 o 0 16 1 322.85 363.76 42.99 o 1 16 1 1.28 4.97 9.56 o 2 16 1 49.13 27.32 7.70 o -8 0 2 117.86 71.68 37.44 o -6 0 2 793.04 722.96 28.70 o -4 0 2 483.37 472.06 7.31 o -2 0 2 2982.11 2741.76 31.80 o 0 0 2 625.58 651.40 10.94 o 2 0 2 7635.14 7234.89 74.28 o 4 0 2 971.20 842.52 13.46 o 6 0 2 0.11 3.91 3.19 o 8 0 2 99.77 51.51 30.12 o -9 1 2 369.25 366.36 20.54 o -8 1 2 30.95 16.71 5.58 o -7 1 2 621.99 589.43 14.31 o -6 1 2 146.03 121.80 11.04 o -5 1 2 3201.82 3214.89 43.91 o -4 1 2 42.22 54.90 5.63 o -3 1 2 983.34 914.19 15.13 o -2 1 2 11960.90 12098.50 101.14 o -1 1 2 755.06 726.21 16.00 o 0 1 2 373.22 360.29 6.11 o 1 1 2 10155.25 9734.88 81.24 o 2 1 2 1206.99 1099.68 13.06 o 3 1 2 1309.46 1134.58 11.41 o 4 1 2 321.45 252.87 5.45 o 5 1 2 1922.51 1944.55 23.07 o 6 1 2 743.95 684.55 24.70 o 7 1 2 239.88 233.84 12.49 o 8 1 2 203.19 177.87 25.39 o 9 1 2 24.35 22.68 9.55 o -9 2 2 13.52 12.15 11.33 o -8 2 2 160.58 148.65 18.93 o -7 2 2 6.18 2.91 6.44 o -6 2 2 10.69 7.60 2.31 o -5 2 2 47.31 51.75 7.58 o -4 2 2 5634.78 5438.59 56.09 o -3 2 2 3064.18 3459.92 25.25 o -2 2 2 3301.47 3062.74 34.88 o -1 2 2 19643.45 19779.04 217.35 o 0 2 2 7706.27 7450.48 76.33 o 1 2 2 229.43 204.41 6.25 o 2 2 2 2899.50 2999.50 27.27 o 3 2 2 2321.22 2343.36 19.78 o 4 2 2 114.59 88.40 7.33 o 5 2 2 752.78 732.96 16.20 o 6 2 2 3686.93 3782.39 65.90 o 7 2 2 0.62 3.37 3.86 o 8 2 2 6.00 2.58 7.13 o 9 2 2 1.54 11.87 6.61 o -9 3 2 0.46 11.14 11.82 o -8 3 2 959.96 958.77 26.29 o -7 3 2 20.36 19.52 4.64 o -6 3 2 271.74 300.48 25.90 o -5 3 2 15.23 12.76 3.12 o -4 3 2 785.20 759.25 11.28 o -3 3 2 3.34 2.68 2.46 o -2 3 2 2725.38 2753.30 22.62 o -1 3 2 3129.41 3247.80 26.06 o 0 3 2 2769.27 2690.49 33.14 o 1 3 2 4718.24 4686.92 36.14 o 2 3 2 111.88 120.77 6.33 o 3 3 2 2207.42 2246.74 36.85 o 4 3 2 1788.55 1737.49 21.45 o 5 3 2 1.37 3.14 1.90 o 6 3 2 1649.00 1666.16 24.54 o 7 3 2 452.38 495.69 21.61 o 8 3 2 26.26 14.29 8.19 o 9 3 2 92.90 49.01 31.81 o -9 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