#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181290 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236871.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_2236871_Fobs loop_ _publ_author_name 'Tokunaga, Eri' 'Okuno, Tsunehisa' _publ_section_title ; 1-(10H-phenothiazin-10-yl)ethanone ; _journal_coeditor_code FY2074 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3369 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.753 _cell_angle_gamma 90.000 _cell_length_a 21.4353 _cell_length_b 8.8972 _cell_length_c 12.7375 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file fy2074Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PTZAc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.72 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 433.65 390.70 2.96 o 8 0 0 1443.58 1504.24 24.81 o 10 0 0 12218.78 12589.28 190.08 o 12 0 0 9611.60 10047.37 69.67 o 14 0 0 1626.30 1783.45 33.45 o 16 0 0 2475.50 2494.20 32.21 o 18 0 0 1484.22 1530.78 19.74 o 20 0 0 362.44 369.68 24.91 o 22 0 0 238.29 270.10 18.89 o 24 0 0 1934.86 1873.46 63.11 o 1 1 0 4678.88 4576.02 51.20 o 3 1 0 12245.88 11939.32 50.87 o 5 1 0 2946.92 3079.67 18.87 o 7 1 0 15005.99 15349.43 99.15 o 9 1 0 621.55 529.49 6.49 o 11 1 0 1545.03 1630.38 10.67 o 13 1 0 5157.18 5401.88 41.76 o 15 1 0 543.04 554.74 8.40 o 17 1 0 371.66 360.33 12.19 o 19 1 0 806.61 794.29 13.23 o 21 1 0 100.69 90.86 25.46 o 23 1 0 156.22 92.02 59.79 o 25 1 0 48.23 22.84 17.24 o 0 2 0 1399.74 1458.57 11.88 o 2 2 0 11841.82 12081.94 61.14 o 4 2 0 33456.64 34280.39 161.23 o 6 2 0 3601.97 3435.48 12.72 o 8 2 0 165.77 164.99 3.28 o 10 2 0 19582.50 20432.90 156.60 o 12 2 0 731.94 572.40 7.37 o 14 2 0 577.51 563.91 9.40 o 16 2 0 2496.43 2363.13 35.77 o 18 2 0 576.33 537.11 13.00 o 20 2 0 1961.44 1889.67 54.88 o 22 2 0 0.21 -1.48 10.18 o 24 2 0 136.15 74.41 48.32 o 1 3 0 927.24 849.97 9.59 o 3 3 0 1018.86 974.16 11.65 o 5 3 0 482.79 465.71 6.98 o 7 3 0 100.09 99.00 12.98 o 9 3 0 57.21 53.85 8.06 o 11 3 0 966.59 980.51 11.76 o 13 3 0 997.63 1013.58 11.80 o 15 3 0 59.81 39.93 5.14 o 17 3 0 830.34 854.77 12.51 o 19 3 0 744.21 683.70 30.94 o 21 3 0 219.27 249.66 19.95 o 23 3 0 3830.02 3852.71 49.82 o 0 4 0 4966.88 5119.11 83.45 o 2 4 0 176.89 152.81 7.67 o 4 4 0 1826.14 1825.33 17.02 o 6 4 0 5262.30 5084.56 128.41 o 8 4 0 0.91 10.34 4.90 o 10 4 0 1614.61 1476.44 32.90 o 12 4 0 1638.86 1599.67 27.43 o 14 4 0 683.78 668.45 15.98 o 16 4 0 31.21 10.60 10.53 o 18 4 0 336.60 401.68 24.90 o 20 4 0 1801.16 1762.86 46.17 o 22 4 0 1156.87 1123.25 64.85 o 24 4 0 310.92 395.20 25.22 o 1 5 0 804.31 587.73 14.90 o 3 5 0 2681.17 2866.98 24.20 o 5 5 0 986.00 901.11 21.72 o 7 5 0 4149.81 4268.16 52.70 o 9 5 0 611.92 663.81 17.93 o 11 5 0 1465.49 1475.84 25.66 o 13 5 0 3090.95 3285.65 52.39 o 15 5 0 2026.03 2144.78 32.48 o 17 5 0 4312.29 4412.95 63.11 o 19 5 0 735.24 730.66 35.56 o 21 5 0 2032.17 1999.29 71.24 o 23 5 0 2335.61 2682.95 95.46 o 0 6 0 864.62 793.24 45.57 o 2 6 0 1469.58 1563.88 41.44 o 4 6 0 532.22 534.15 18.19 o 6 6 0 4834.09 4965.88 52.64 o 8 6 0 1717.57 1828.63 30.67 o 10 6 0 123.42 158.87 22.35 o 12 6 0 3725.17 3751.40 43.58 o 14 6 0 246.88 263.12 14.85 o 16 6 0 277.05 268.82 24.02 o 18 6 0 3183.97 3251.32 86.84 o 20 6 0 534.47 597.84 29.34 o 22 6 0 688.84 652.27 36.80 o 1 7 0 1710.17 1652.13 23.17 o 3 7 0 18.12 12.67 3.58 o 5 7 0 1710.66 1656.70 29.99 o 7 7 0 2656.38 2632.16 64.21 o 9 7 0 530.58 549.46 20.70 o 11 7 0 2398.20 2532.19 63.23 o 13 7 0 4516.89 4652.35 124.99 o 15 7 0 354.79 329.97 12.22 o 17 7 0 2952.18 2947.17 70.43 o 19 7 0 1149.01 1209.49 33.44 o 0 8 0 4941.48 5100.75 115.42 o 2 8 0 246.75 286.28 20.86 o 4 8 0 549.09 590.88 17.07 o 6 8 0 320.57 317.89 11.56 o 8 8 0 180.02 171.63 18.97 o 10 8 0 258.48 242.05 12.27 o 12 8 0 3.47 15.13 8.44 o 14 8 0 367.46 391.15 14.92 o 16 8 0 220.76 230.39 25.69 o 18 8 0 240.72 251.42 42.70 o 1 9 0 423.54 442.87 13.44 o 3 9 0 1458.67 1516.45 48.54 o 5 9 0 11.12 6.53 5.42 o 7 9 0 65.80 45.75 11.76 o 9 9 0 0.38 6.08 6.64 o 11 9 0 368.42 357.56 14.19 o 13 9 0 446.75 479.96 19.19 o 15 9 0 16.53 20.42 9.61 o 0 10 0 96.85 102.35 31.34 o 2 10 0 609.19 644.79 29.06 o 4 10 0 23.04 20.92 8.17 o 6 10 0 220.08 208.99 15.50 o 8 10 0 259.04 210.24 16.14 o 10 10 0 554.94 625.76 29.68 o 12 10 0 414.03 429.78 18.10 o 1 11 0 1638.08 1873.98 110.28 o 3 11 0 143.93 105.47 30.28 o 5 11 0 1307.40 1490.79 33.53 o 7 11 0 1479.78 1680.57 64.02 o -25 1 1 2418.05 2414.94 75.60 o -23 1 1 21.10 5.09 13.24 o -21 1 1 1710.53 1694.45 45.96 o -19 1 1 5865.89 6004.84 67.99 o -17 1 1 92.91 94.14 9.02 o -15 1 1 3796.19 3754.61 42.66 o -13 1 1 5435.35 5536.84 59.29 o -11 1 1 555.11 511.81 6.46 o -9 1 1 2207.91 1911.30 15.45 o -7 1 1 1697.12 1802.52 21.14 o -5 1 1 10670.98 10686.34 51.78 o -3 1 1 213.08 206.04 3.28 o -1 1 1 22567.79 23289.84 225.80 o 1 1 1 1186.61 1143.77 8.93 o 3 1 1 2430.60 2271.89 18.71 o 5 1 1 21102.43 21376.90 156.20 o 7 1 1 8738.17 9244.01 60.63 o 9 1 1 3585.27 3617.31 17.40 o 11 1 1 9105.78 9346.77 36.26 o 13 1 1 341.25 312.15 7.50 o 15 1 1 2967.18 2815.51 26.00 o 17 1 1 1762.03 1728.39 22.45 o 19 1 1 462.16 440.37 14.66 o 21 1 1 233.60 255.27 11.63 o 23 1 1 1883.33 1967.80 65.56 o 25 1 1 93.67 80.51 29.32 o -26 2 1 14.00 8.96 14.43 o -24 2 1 745.14 736.92 35.51 o -22 2 1 74.74 88.33 22.97 o -20 2 1 148.84 141.99 8.47 o -18 2 1 847.67 847.57 13.96 o -16 2 1 1072.04 1058.50 20.37 o -14 2 1 3.06 3.45 2.55 o -12 2 1 2388.07 2412.00 23.49 o -10 2 1 2973.16 3184.87 21.21 o -8 2 1 9013.59 9469.10 60.21 o -6 2 1 24024.53 24404.89 238.79 o -4 2 1 4565.61 4482.59 30.73 o -2 2 1 143.69 161.98 5.89 o 0 2 1 19103.03 19237.13 166.96 o 2 2 1 12429.05 12198.38 66.79 o 4 2 1 4.08 3.15 1.34 o 6 2 1 5244.15 5326.33 42.28 o 8 2 1 1.64 6.49 1.97 o 10 2 1 10.42 2.83 1.39 o 12 2 1 3295.26 3479.97 29.38 o 14 2 1 1.86 3.89 3.30 o 16 2 1 1085.84 1065.16 14.90 o 18 2 1 3680.80 3729.65 178.73 o 20 2 1 471.23 600.84 69.26 o 22 2 1 466.36 433.43 22.17 o 24 2 1 4.86 41.07 24.97 o -25 3 1 20.71 11.21 21.05 o -23 3 1 1412.55 1544.13 56.24 o -21 3 1 147.35 141.27 20.91 o -19 3 1 484.72 475.64 11.69 o -17 3 1 543.04 499.81 7.24 o -15 3 1 1478.94 1398.86 23.72 o -13 3 1 468.87 390.21 7.90 o -11 3 1 33.11 26.30 3.51 o -9 3 1 6206.73 6125.02 74.92 o -7 3 1 8928.32 8805.66 101.05 o -5 3 1 1843.17 1995.20 17.20 o -3 3 1 6085.42 6058.38 45.51 o -1 3 1 3220.70 2804.53 19.17 o 1 3 1 52.00 39.76 5.29 o 3 3 1 22.08 49.83 4.05 o 5 3 1 5345.69 5327.04 37.94 o 7 3 1 45.03 39.12 3.12 o 9 3 1 8827.72 8943.81 87.51 o 11 3 1 2389.48 2242.36 19.82 o 13 3 1 31.18 26.81 4.74 o 15 3 1 11956.40 12010.49 48.89 o 17 3 1 4128.66 4115.63 146.32 o 19 3 1 113.25 86.06 21.79 o 21 3 1 5936.57 6113.24 193.11 o 23 3 1 202.37 178.14 85.39 o -24 4 1 22.58 49.10 18.66 o -22 4 1 150.29 138.85 22.65 o -20 4 1 148.00 128.24 20.14 o -18 4 1 313.70 265.50 17.12 o -16 4 1 70.61 77.98 13.22 o -14 4 1 208.14 206.93 13.27 o -12 4 1 151.23 147.99 15.80 o -10 4 1 122.39 121.71 18.42 o -8 4 1 469.20 429.70 21.03 o -6 4 1 21.93 29.03 4.69 o -4 4 1 789.12 776.80 16.30 o -2 4 1 2070.08 1941.91 11.99 o 0 4 1 76.59 63.59 5.27 o 2 4 1 4432.33 4664.17 30.62 o 4 4 1 11840.76 12510.47 74.89 o 6 4 1 2000.93 2320.82 23.16 o 8 4 1 370.43 336.24 10.02 o 10 4 1 3912.83 3990.07 50.91 o 12 4 1 125.73 109.42 11.22 o 14 4 1 334.70 333.78 11.85 o 16 4 1 347.64 376.53 7.43 o 18 4 1 598.43 563.33 20.83 o 20 4 1 702.10 642.84 27.43 o 22 4 1 4837.70 4897.54 60.67 o -23 5 1 535.54 475.96 28.95 o -21 5 1 813.81 812.66 28.80 o -19 5 1 3682.23 3774.79 100.55 o -17 5 1 192.77 181.98 10.14 o -15 5 1 751.70 784.22 15.73 o -13 5 1 5828.83 5990.97 92.93 o -11 5 1 823.91 805.50 20.65 o -9 5 1 4020.62 3868.22 57.79 o -7 5 1 2963.93 2798.90 46.90 o -5 5 1 607.44 643.34 11.17 o -3 5 1 4148.34 3997.01 55.07 o -1 5 1 1298.25 1207.56 17.77 o 1 5 1 1770.71 1855.62 24.26 o 3 5 1 5591.15 6057.22 74.67 o 5 5 1 230.33 227.38 9.52 o 7 5 1 34.01 45.36 9.42 o 9 5 1 6.14 8.61 6.41 o 11 5 1 729.51 664.41 13.47 o 13 5 1 5.02 2.12 5.27 o 15 5 1 1270.12 1150.84 52.34 o 17 5 1 1319.67 1301.93 33.91 o 19 5 1 625.84 640.19 25.76 o 21 5 1 50.09 40.95 29.49 o -22 6 1 11.48 -15.89 20.95 o -20 6 1 9.18 2.40 11.38 o -18 6 1 2087.13 2020.06 49.65 o -16 6 1 296.33 266.69 22.59 o -14 6 1 1536.51 1516.76 28.13 o -12 6 1 3039.16 3035.85 39.72 o -10 6 1 1545.33 1554.72 39.35 o -8 6 1 4359.97 4685.46 60.56 o -6 6 1 4885.61 4697.37 52.99 o -4 6 1 708.21 728.17 11.18 o -2 6 1 3442.46 3385.31 34.51 o 0 6 1 926.90 803.48 15.82 o 2 6 1 41.27 33.41 6.47 o 4 6 1 3142.54 2922.11 44.48 o 6 6 1 2215.20 2183.11 28.52 o 8 6 1 87.53 117.81 21.13 o 10 6 1 1355.90 1416.01 42.44 o 12 6 1 1545.69 1604.26 41.79 o 14 6 1 46.18 70.20 11.39 o 16 6 1 1291.61 1253.40 35.70 o 18 6 1 10.06 24.88 11.59 o 20 6 1 430.28 480.25 85.93 o -21 7 1 259.19 248.58 16.48 o -19 7 1 57.31 81.31 16.45 o -17 7 1 260.99 214.86 28.65 o -15 7 1 943.38 864.96 57.80 o -13 7 1 2161.32 2086.56 35.37 o -11 7 1 3.70 13.68 8.58 o -9 7 1 607.98 514.32 30.34 o -7 7 1 6311.05 6365.70 87.60 o -5 7 1 9931.05 10190.33 120.71 o -3 7 1 2651.75 2520.13 31.18 o -1 7 1 432.55 441.29 15.02 o 1 7 1 4964.84 5170.46 72.05 o 3 7 1 157.60 123.87 9.55 o 5 7 1 154.60 149.72 10.55 o 7 7 1 1173.29 1105.85 46.90 o 9 7 1 27.13 15.14 7.40 o 11 7 1 1.67 12.15 6.47 o 13 7 1 176.05 156.62 26.49 o 15 7 1 8.51 13.86 4.13 o 17 7 1 13.06 -0.91 8.62 o 19 7 1 22.65 15.62 13.71 o -18 8 1 456.35 465.92 19.77 o -16 8 1 10.02 4.04 5.58 o -14 8 1 254.71 282.67 14.98 o -12 8 1 1008.75 1017.62 28.10 o -10 8 1 260.60 274.87 19.94 o -8 8 1 370.69 361.72 18.24 o -6 8 1 5451.60 5352.74 120.24 o -4 8 1 962.22 942.16 22.73 o -2 8 1 8247.20 8349.80 102.36 o 0 8 1 9214.49 9477.37 130.51 o 2 8 1 2158.96 2155.24 46.49 o 4 8 1 3679.99 3672.57 45.87 o 6 8 1 892.05 943.74 23.15 o 8 8 1 2948.25 2941.10 62.48 o 10 8 1 3133.92 3211.42 59.29 o 12 8 1 125.60 148.46 33.47 o 14 8 1 3791.59 3854.62 72.42 o 16 8 1 937.50 1020.02 52.01 o -15 9 1 39.79 56.92 12.57 o -13 9 1 143.06 137.48 25.67 o -11 9 1 11.36 13.97 8.94 o -9 9 1 474.17 458.05 27.39 o -7 9 1 95.16 64.61 12.46 o -5 9 1 942.72 910.76 21.69 o -3 9 1 1333.00 1328.66 23.48 o -1 9 1 66.27 66.64 9.05 o 1 9 1 139.73 128.82 20.66 o 3 9 1 2008.39 2069.20 45.72 o 5 9 1 830.92 830.29 20.31 o 7 9 1 194.97 192.54 15.81 o 9 9 1 141.98 126.43 19.03 o 11 9 1 6.45 3.53 8.69 o 13 9 1 239.94 186.18 35.01 o 15 9 1 3.23 29.33 13.37 o -12 10 1 496.99 542.68 26.49 o -10 10 1 37.49 38.46 13.13 o -8 10 1 848.64 886.40 30.98 o -6 10 1 172.40 178.15 18.12 o -4 10 1 0.38 14.13 7.65 o -2 10 1 3585.19 3702.49 69.91 o 0 10 1 33.50 41.59 9.22 o 2 10 1 581.47 551.89 17.03 o 4 10 1 2887.12 3207.71 62.04 o 6 10 1 242.39 236.77 12.13 o 8 10 1 1110.25 1179.38 29.84 o 10 10 1 3397.92 4061.74 85.86 o 12 10 1 64.39 68.41 24.47 o -7 11 1 165.55 128.54 27.35 o -5 11 1 239.90 245.53 24.04 o -3 11 1 218.59 168.40 20.27 o -1 11 1 1118.79 1120.20 31.46 o 1 11 1 14.60 1.25 25.43 o 3 11 1 343.91 385.62 21.50 o 5 11 1 23.43 25.84 10.88 o 7 11 1 166.49 189.40 16.78 o -24 0 2 1402.72 1354.77 48.97 o -22 0 2 988.20 990.94 39.13 o -20 0 2 1131.15 1096.92 61.40 o -18 0 2 111.11 98.60 20.71 o -16 0 2 637.71 581.15 19.06 o -14 0 2 4448.97 4742.66 80.89 o -12 0 2 6107.74 6177.09 60.46 o -10 0 2 435.97 567.61 8.16 o -8 0 2 430.65 365.12 10.20 o -6 0 2 14224.15 14760.36 127.27 o -4 0 2 29467.14 31001.88 305.96 o 0 0 2 1032.50 1020.15 7.02 o 2 0 2 6163.73 5857.20 91.94 o 4 0 2 5752.33 6048.18 124.53 o 6 0 2 560.22 668.15 18.90 o 8 0 2 11853.23 11880.18 94.01 o 10 0 2 5219.20 5646.11 64.99 o 12 0 2 204.87 141.42 17.95 o 14 0 2 11913.84 11912.21 248.45 o 16 0 2 1341.40 1293.35 31.13 o 18 0 2 36.74 31.79 13.91 o 20 0 2 1156.08 1102.66 40.87 o 22 0 2 1.13 14.56 7.50 o -25 1 2 2.49 -1.63 14.04 o -23 1 2 65.34 62.38 15.11 o -21 1 2 10.87 11.48 4.62 o -19 1 2 1302.60 1374.44 33.14 o -17 1 2 23.96 24.52 7.22 o -15 1 2 187.13 211.40 9.80 o -13 1 2 3016.67 3191.41 36.57 o -11 1 2 400.46 406.22 5.92 o -9 1 2 251.69 225.86 3.75 o -7 1 2 1596.86 1659.85 15.33 o -5 1 2 31410.71 32443.00 281.91 o -3 1 2 6509.82 6169.59 173.90 o -1 1 2 1019.93 926.33 7.35 o 1 1 2 1574.47 1402.36 15.28 o 3 1 2 6070.82 6204.78 39.98 o 5 1 2 134.63 131.48 2.65 o 7 1 2 669.41 669.98 7.87 o 9 1 2 10729.10 11603.12 65.74 o 11 1 2 407.47 366.51 9.97 o 13 1 2 1063.08 1105.91 29.04 o 15 1 2 815.71 827.73 18.79 o 17 1 2 58.59 72.01 14.30 o 19 1 2 1193.18 1139.71 31.18 o 21 1 2 830.26 724.97 46.98 o 23 1 2 5.58 29.72 21.84 o -26 2 2 327.48 393.30 25.37 o -24 2 2 687.23 733.21 39.22 o -22 2 2 898.27 945.47 24.65 o -20 2 2 1026.17 1033.81 26.88 o -18 2 2 215.79 212.93 9.96 o -16 2 2 3554.31 3539.97 35.59 o -14 2 2 421.35 356.68 8.11 o -12 2 2 13.38 16.26 3.12 o -10 2 2 7707.45 7718.20 38.36 o -8 2 2 402.16 370.96 5.22 o -6 2 2 213.19 250.27 8.23 o -4 2 2 56988.27 54474.23 299.44 o -2 2 2 134.73 122.35 5.88 o 0 2 2 279.52 173.89 10.17 o 2 2 2 9652.23 9496.34 52.51 o 4 2 2 14035.91 14288.92 82.04 o 6 2 2 42.09 20.97 2.65 o 8 2 2 6865.11 6922.24 48.04 o 10 2 2 7260.50 7467.00 56.64 o 12 2 2 646.21 513.46 10.90 o 14 2 2 7002.61 7027.96 99.10 o 16 2 2 4182.54 4146.34 70.04 o 18 2 2 5341.81 5506.76 129.70 o 20 2 2 1142.69 1043.50 57.13 o 22 2 2 792.42 736.76 33.75 o 24 2 2 1037.05 1040.36 45.53 o -25 3 2 1286.44 1244.02 51.06 o -23 3 2 520.90 515.54 28.43 o -21 3 2 779.20 772.64 24.03 o -19 3 2 296.81 305.07 8.70 o -17 3 2 388.10 386.56 8.03 o -15 3 2 1696.32 1683.11 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