#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181042 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212207.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_2212207_Fobs loop_ _publ_author_name 'Zhao, Jiong' 'Luan, Dezhi' 'Qi, Ying' 'Gao, Hao' 'Jiang, Ling-Huo' _publ_section_title ; 3,5-Dibromo-2,2,6,6-tetramethylpiperidin-4-one ; _journal_coeditor_code HB2280 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1023 _journal_page_last o1024 _journal_volume 63 _journal_year 2007 _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 107.779 _cell_angle_gamma 90.000 _cell_length_a 8.8677 _cell_length_b 21.9679 _cell_length_c 6.0078 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8110 _cod_data_source_file hb2280IIsup2.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZHAO in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.19 _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 0 112.42 101.96 11.92 o 2 0 0 19.36 26.93 9.46 o 3 0 0 22021.73 22481.96 671.27 o 4 0 0 7362.64 7498.11 336.49 o 5 0 0 647.85 619.67 87.54 o 6 0 0 4.91 86.77 45.76 o 7 0 0 114.89 100.77 26.69 o 8 0 0 851.55 752.12 125.98 o 9 0 0 5267.74 4945.44 598.43 o 10 0 0 19.05 53.35 47.87 o 1 1 0 275.03 273.60 12.74 o 2 1 0 12140.89 12498.13 99.70 o 3 1 0 22255.95 20830.43 735.61 o 4 1 0 0.01 5.65 7.34 o 5 1 0 1176.42 1090.34 74.83 o 7 1 0 761.95 565.36 92.17 o 8 1 0 13.05 2.22 29.54 o 9 1 0 3784.03 3793.53 332.80 o 10 1 0 2447.92 2344.09 327.32 o 0 2 0 34617.75 35740.41 1309.71 o 1 2 0 2856.94 2563.99 113.64 o 2 2 0 0.05 9.34 6.12 o 3 2 0 16988.99 17181.12 350.41 o 4 2 0 6203.96 6329.39 231.33 o 5 2 0 1529.84 1522.36 104.46 o 6 2 0 0.02 14.16 11.18 o 7 2 0 1299.89 1074.02 174.80 o 8 2 0 420.19 391.15 71.42 o 9 2 0 3954.06 3505.22 430.22 o 10 2 0 4.07 43.77 106.01 o 1 3 0 5350.46 5348.06 59.13 o 2 3 0 115.47 114.90 16.67 o 3 3 0 9487.41 9506.49 165.83 o 4 3 0 97.57 85.19 14.17 o 5 3 0 734.04 767.61 57.03 o 6 3 0 3932.41 3313.10 330.80 o 7 3 0 993.27 831.66 132.38 o 8 3 0 16.91 36.64 21.00 o 9 3 0 2152.49 2256.94 586.12 o 10 3 0 728.79 662.72 236.64 o 0 4 0 3746.89 3261.98 182.40 o 1 4 0 1508.80 1324.11 29.95 o 2 4 0 55.71 72.27 10.71 o 3 4 0 612.08 627.11 31.54 o 4 4 0 490.24 456.70 28.20 o 5 4 0 161.43 153.37 22.64 o 6 4 0 6.47 32.24 14.28 o 7 4 0 1294.58 1299.45 134.62 o 8 4 0 413.76 386.31 94.96 o 9 4 0 297.32 209.99 62.54 o 10 4 0 1.35 22.44 64.07 o 1 5 0 0.78 13.95 7.19 o 2 5 0 211.61 232.63 20.84 o 3 5 0 994.44 1000.84 47.95 o 4 5 0 1.60 -0.75 8.18 o 5 5 0 160.18 164.76 27.44 o 6 5 0 766.97 737.78 64.03 o 7 5 0 2.83 30.08 18.83 o 8 5 0 30.70 38.90 33.67 o 9 5 0 71.10 103.01 47.52 o 10 5 0 387.84 315.41 81.51 o 0 6 0 5914.14 5992.63 225.35 o 1 6 0 937.71 1101.53 38.22 o 2 6 0 36.92 47.65 8.18 o 3 6 0 3707.71 3506.23 79.61 o 4 6 0 3491.31 3414.28 132.51 o 5 6 0 215.14 237.86 30.34 o 6 6 0 0.03 37.55 22.04 o 7 6 0 641.37 597.89 95.68 o 8 6 0 52.57 72.76 28.81 o 9 6 0 1531.69 1618.16 392.57 o 10 6 0 0.52 33.33 46.54 o 1 7 0 992.20 1002.98 38.49 o 2 7 0 2056.42 2027.13 81.82 o 3 7 0 9518.35 9135.56 145.75 o 4 7 0 4.15 9.71 9.37 o 5 7 0 469.31 494.73 40.46 o 6 7 0 14653.08 16029.37 563.86 o 7 7 0 1467.58 1494.86 91.92 o 8 7 0 17.66 37.76 25.78 o 9 7 0 3410.37 3141.31 608.00 o 10 7 0 1100.35 837.91 265.00 o 1 8 0 1493.88 1539.26 57.13 o 2 8 0 9.63 20.16 8.97 o 3 8 0 14028.35 13796.14 279.72 o 4 8 0 5389.68 5409.60 148.99 o 5 8 0 416.06 420.78 54.05 o 6 8 0 14.83 37.74 21.74 o 7 8 0 1633.17 1825.60 125.53 o 8 8 0 1154.48 1046.29 276.79 o 9 8 0 4481.80 4266.99 450.57 o 1 9 0 1118.15 1059.25 45.14 o 2 9 0 4703.44 4830.19 160.47 o 3 9 0 20566.27 20608.55 574.34 o 4 9 0 2.40 13.17 10.68 o 5 9 0 1076.76 1074.43 102.93 o 6 9 0 24564.76 25925.63 271.03 o 7 9 0 1074.73 1083.41 108.57 o 8 9 0 9.17 -9.76 74.93 o 9 9 0 4031.79 3745.35 718.46 o 0 10 0 56734.15 56028.95 5875.17 o 1 10 0 1681.45 1549.27 69.28 o 2 10 0 0.11 17.82 10.71 o 4 10 0 3849.04 3714.34 145.60 o 5 10 0 1804.80 1720.22 81.22 o 6 10 0 0.30 19.11 23.59 o 7 10 0 374.19 390.61 75.57 o 8 10 0 401.91 361.95 92.09 o 9 10 0 4030.73 3643.69 510.89 o 1 11 0 2809.99 2797.55 118.22 o 2 11 0 3111.78 3123.99 154.97 o 3 11 0 11330.07 11679.58 250.50 o 4 11 0 22.15 21.86 16.21 o 5 11 0 1202.46 1167.99 87.19 o 6 11 0 9772.43 10292.08 290.10 o 7 11 0 624.49 561.48 110.46 o 8 11 0 3.18 9.74 75.90 o 9 11 0 1759.47 1379.15 426.92 o 0 12 0 5626.23 5439.67 590.22 o 1 12 0 1276.25 1321.98 72.24 o 2 12 0 71.24 64.72 17.36 o 3 12 0 3516.49 3240.91 183.58 o 4 12 0 1513.09 1336.99 110.54 o 5 12 0 811.92 795.97 120.75 o 6 12 0 5.08 41.94 22.01 o 7 12 0 1414.75 1418.75 245.98 o 8 12 0 1044.05 915.83 215.73 o 9 12 0 1057.85 778.35 226.60 o 1 13 0 1715.04 1864.57 114.51 o 2 13 0 1063.99 1064.17 79.63 o 3 13 0 255.02 274.02 67.41 o 4 13 0 79.32 87.63 22.31 o 5 13 0 19.21 8.42 25.57 o 6 13 0 101.85 137.92 58.78 o 7 13 0 528.71 388.03 91.97 o 8 13 0 25.67 41.05 47.00 o 9 13 0 320.83 287.14 80.51 o 0 14 0 4394.44 5251.26 530.81 o 1 14 0 46.98 67.28 21.33 o 2 14 0 172.44 170.66 25.37 o 3 14 0 156.73 190.68 32.86 o 4 14 0 102.55 96.68 22.48 o 5 14 0 57.35 48.66 33.12 o 6 14 0 17.62 -39.94 52.46 o 7 14 0 586.92 335.03 93.52 o 8 14 0 315.26 283.71 102.94 o 1 15 0 28.82 39.88 17.22 o 2 15 0 912.35 860.64 68.64 o 3 15 0 1336.98 1252.67 65.74 o 4 15 0 38.56 57.82 20.40 o 5 15 0 109.34 147.65 41.91 o 6 15 0 3928.95 3960.76 304.41 o 7 15 0 268.21 228.16 68.22 o 8 15 0 66.66 74.16 48.39 o 0 16 0 12401.15 16102.19 1517.70 o 1 16 0 951.93 963.70 73.54 o 2 16 0 79.61 61.58 23.34 o 3 16 0 3736.76 3558.85 170.32 o 4 16 0 1912.50 1887.64 89.53 o 5 16 0 27.29 55.37 43.70 o 6 16 0 5.51 10.55 36.96 o 7 16 0 1036.78 780.50 224.13 o 8 16 0 495.28 436.68 154.27 o 1 17 0 1570.91 1746.33 96.61 o 2 17 0 1186.79 1192.31 103.43 o 3 17 0 8075.54 8321.29 382.65 o 4 17 0 15.56 2.21 27.23 o 5 17 0 504.14 404.76 81.77 o 6 17 0 6938.59 7736.91 631.42 o 7 17 0 1577.44 1595.58 173.12 o 8 17 0 19.29 0.43 99.16 o 0 18 0 9343.03 10977.66 907.57 o 1 18 0 2564.51 2942.69 176.36 o 2 18 0 0.03 35.56 27.29 o 3 18 0 9971.77 10798.53 340.41 o 4 18 0 1681.64 1611.91 170.96 o 5 18 0 884.31 758.70 215.43 o 6 18 0 15.54 -26.19 62.58 o 7 18 0 1559.62 1470.74 283.50 o 1 19 0 1548.09 1844.52 104.98 o 2 19 0 1374.83 1398.50 160.48 o 3 19 0 8350.88 9551.65 615.18 o 4 19 0 0.83 14.32 58.04 o 5 19 0 794.42 626.86 171.91 o 6 19 0 5806.06 6707.81 493.73 o 7 19 0 801.00 626.55 190.44 o 1 20 0 807.95 794.81 117.95 o 2 20 0 59.72 32.23 28.93 o 3 20 0 3653.59 4240.21 314.31 o 4 20 0 1139.90 1054.82 198.50 o 5 20 0 637.62 586.49 146.30 o 6 20 0 9.13 19.87 46.90 o 7 20 0 454.49 297.71 107.65 o 1 21 0 827.31 875.67 124.06 o 2 21 0 2383.11 2849.70 244.32 o 3 21 0 634.70 700.62 147.29 o 4 21 0 50.85 119.08 45.43 o 5 21 0 193.93 168.23 72.82 o 6 21 0 1983.17 2283.21 284.94 o 0 22 0 424.27 459.97 133.30 o 1 22 0 24.50 36.55 24.25 o 2 22 0 98.80 125.40 45.71 o 3 22 0 39.47 44.81 33.83 o 4 22 0 446.44 342.37 109.46 o 5 22 0 340.92 283.12 84.35 o 6 22 0 0.33 96.37 57.30 o 1 23 0 206.67 175.90 42.48 o 2 23 0 0.74 47.77 38.31 o 3 23 0 52.30 43.19 37.31 o 4 23 0 89.09 149.74 53.39 o 5 23 0 4.02 52.90 41.15 o 0 24 0 3086.59 3974.91 735.56 o 1 24 0 123.28 124.37 41.75 o 2 24 0 84.49 71.74 41.46 o 3 24 0 490.67 394.29 115.18 o 4 24 0 134.31 103.27 67.74 o 1 25 0 272.70 131.79 54.44 o 2 25 0 522.04 330.35 82.79 o 3 25 0 1260.23 1037.98 299.60 o 4 25 0 25.53 58.75 77.20 o 0 26 0 1886.56 1620.76 280.66 o 1 26 0 1003.38 658.43 230.15 o 2 26 0 11.16 44.18 35.56 o -10 1 1 0.57 39.67 34.20 o -9 1 1 846.02 798.81 148.95 o -8 1 1 1144.40 1037.96 149.65 o -7 1 1 574.00 531.14 85.52 o -6 1 1 3649.42 3352.03 416.09 o -5 1 1 2422.94 2249.44 209.72 o -4 1 1 31.90 45.56 13.44 o -3 1 1 1128.90 1079.76 25.55 o -2 1 1 3130.10 3048.29 45.61 o -1 1 1 1113.23 1084.78 18.95 o 0 1 1 874.31 781.38 30.05 o 1 1 1 6.53 26.49 6.78 o 2 1 1 261.03 284.84 14.92 o 3 1 1 40.99 42.99 6.91 o 4 1 1 813.08 982.74 61.34 o 5 1 1 497.31 580.52 34.60 o 6 1 1 1080.61 1093.73 51.08 o 7 1 1 3446.69 3247.72 187.37 o 8 1 1 83.12 73.83 24.85 o 9 1 1 21.50 48.59 46.27 o -10 2 1 308.91 275.71 93.25 o -9 2 1 2.71 3.74 49.39 o -8 2 1 2544.75 2474.33 210.07 o -7 2 1 578.13 486.08 71.72 o -6 2 1 1969.19 1902.84 146.79 o -5 2 1 556.16 616.46 50.80 o -4 2 1 357.16 454.57 24.46 o -3 2 1 7048.75 6643.79 98.57 o -2 2 1 2510.28 2406.04 49.52 o -1 2 1 7650.03 7198.31 125.40 o 0 2 1 21407.66 20540.24 366.79 o 1 2 1 12302.51 12512.71 189.41 o 2 2 1 3736.41 3840.69 45.44 o 3 2 1 1674.73 1950.95 38.32 o 4 2 1 10567.56 11311.79 221.14 o 5 2 1 3531.74 3633.02 101.55 o 6 2 1 214.32 229.04 35.24 o 7 2 1 22.53 44.79 22.72 o 8 2 1 515.14 478.65 95.95 o 9 2 1 1679.84 1256.30 311.18 o -10 3 1 11.23 10.72 49.71 o -9 3 1 5901.86 5321.72 513.08 o -8 3 1 3058.13 3105.33 413.88 o -7 3 1 304.72 259.54 50.31 o -6 3 1 8368.76 7510.90 439.10 o -5 3 1 17179.53 15742.50 769.58 o -4 3 1 3060.64 3198.33 96.67 o -3 3 1 4.69 90.51 15.39 o -2 3 1 17267.86 16569.18 313.02 o -1 3 1 5862.17 5396.65 136.10 o 0 3 1 3764.13 3811.06 51.18 o 1 3 1 926.61 1052.59 28.39 o 2 3 1 3540.46 3585.12 88.80 o 3 3 1 14045.99 15160.34 449.21 o 4 3 1 3823.73 4138.02 90.34 o 5 3 1 55.08 91.02 15.85 o 6 3 1 4552.59 4674.52 128.19 o 7 3 1 9107.88 9103.04 212.47 o 8 3 1 965.72 926.71 248.95 o 9 3 1 56.21 85.34 48.60 o -10 4 1 285.15 185.89 60.16 o -9 4 1 325.00 280.48 80.75 o -8 4 1 5176.59 4870.70 349.05 o -7 4 1 2943.80 2609.07 350.91 o -6 4 1 5900.73 5876.53 252.30 o -5 4 1 2996.26 2961.39 136.44 o -4 4 1 2403.71 2390.95 114.47 o -3 4 1 35901.54 33039.16 822.03 o -2 4 1 9809.12 9617.51 98.69 o -1 4 1 368.01 403.61 21.32 o 0 4 1 18726.83 18348.00 189.13 o 1 4 1 35224.40 34259.72 526.94 o 2 4 1 7384.43 7604.76 64.88 o 3 4 1 15.59 92.52 13.04 o 4 4 1 19766.16 20676.24 384.46 o 5 4 1 3473.96 3576.84 109.68 o 6 4 1 3840.88 3957.63 117.06 o 7 4 1 187.27 141.92 33.96 o 8 4 1 2203.75 2046.30 282.46 o 9 4 1 2754.16 2225.50 508.84 o -10 5 1 241.88 209.45 57.59 o -9 5 1 6334.95 5711.08 467.41 o -8 5 1 1444.91 1460.19 198.53 o -7 5 1 160.76 160.10 85.75 o -6 5 1 7440.15 6434.08 684.47 o -5 5 1 19405.21 18818.77 558.24 o -4 5 1 5412.31 5624.72 107.91 o -3 5 1 97.03 193.33 23.80 o -2 5 1 30294.45 29154.08 270.79 o -1 5 1 18980.46 19267.87 254.19 o 0 5 1 30633.00 29781.74 609.76 o 1 5 1 3241.04 3414.75 77.70 o 2 5 1 4179.04 4054.24 44.71 o 3 5 1 25941.13 26655.73 550.12 o 4 5 1 4841.60 5038.57 107.12 o 5 5 1 39.64 51.38 18.73 o 6 5 1 4999.88 5109.02 140.21 o 7 5 1 7410.15 7527.43 445.34 o 8 5 1 989.21 958.23 220.17 o 9 5 1 0.60 -21.83 62.92 o -10 6 1 65.62 74.18 48.68 o -9 6 1 107.15 118.23 41.56 o -8 6 1 7065.20 6409.98 528.67 o -7 6 1 1650.67 1539.11 120.67 o -6 6 1 4071.25 3865.85 222.60 o -5 6 1 667.61 742.95 67.42 o -4 6 1 1822.52 1816.30 85.24 o -3 6 1 14425.06 13824.31 155.22 o -2 6 1 8911.44 8588.51 129.71 o -1 6 1 9.13 53.06 28.95 o 0 6 1 21277.78 21273.54 323.71 o 1 6 1 30509.79 31231.65 486.37 o 2 6 1 1649.26 1640.53 54.09 o 3 6 1 38.97 94.35 16.15 o 4 6 1 11259.59 11221.92 215.67 o 5 6 1 3966.45 4078.23 143.12 o 6 6 1 3864.27 3948.02 137.51 o 7 6 1 670.87 658.65 149.76 o 8 6 1 677.47 616.92 147.56 o 9 6 1 1932.84 1740.36 355.19 o -10 7 1 250.49 238.32 52.73 o -9 7 1 2305.07 2058.58 233.98 o -8 7 1 1579.49 1496.15 201.50 o -7 7 1 31.65 48.90 30.43 o -6 7 1 4014.51 4007.67 175.55 o -5 7 1 8468.67 8836.53 216.09 o -4 7 1 120.01 118.52 22.31 o -3 7 1 2.84 15.60 9.11 o -2 7 1 13710.12 12028.24 199.38 o -1 7 1 3018.15 2853.10 46.73 o 0 7 1 4022.06 3892.99 83.91 o 1 7 1 1171.21 1250.33 36.50 o 2 7 1 565.20 565.77 21.17 o 3 7 1 4147.49 4198.26 147.83 o 4 7 1 3446.95 3724.56 108.49 o 5 7 1 177.59 197.61 27.91 o 6 7 1 1430.17 1394.35 100.83 o 7 7 1 6992.24 7523.53 301.54 o 8 7 1 128.53 126.19 37.83 o 9 7 1 10.14 10.72 66.97 o -10 8 1 18.70 53.85 39.32 o -9 8 1 0.36 37.62 40.24 o -8 8 1 1224.00 1331.28 204.65 o -7 8 1 8.23 81.45 34.18 o -6 8 1 456.40 498.52 79.48 o -5 8 1 99.85 87.29 34.62 o -4 8 1 250.07 289.19 41.46 o -3 8 1 2071.77 1861.48 157.59 o -2 8 1 1223.96 1274.23 43.34 o -1 8 1 563.77 531.68 27.63 o 0 8 1 86.70 84.56 13.92 o 1 8 1 5228.06 4816.98 133.07 o 2 8 1 29.29 40.77 11.02 o 3 8 1 10.23 13.52 11.29 o 4 8 1 2879.28 2926.00 146.17 o 5 8 1 171.06 182.67 27.62 o 6 8 1 99.67 120.90 36.07 o 7 8 1 94.51 89.05 36.90 o 8 8 1 151.40 139.63 40.31 o 9 8 1 541.62 329.11 131.66 o -10 9 1 4.28 -2.07 62.45 o -9 9 1 6.66 32.46 43.13 o -8 9 1 234.07 243.88 51.58 o -7 9 1 176.05 139.80 35.83 o -6 9 1 177.69 170.13 40.20 o -5 9 1 266.07 272.29 54.74 o -4 9 1 339.82 359.30 66.38 o -3 9 1 111.24 111.53 24.35 o -2 9 1 5.47 10.40 8.17 o -1 9 1 3070.68 3355.79 78.56 o 0 9 1 1439.49 1729.72 75.15 o 1 9 1 0.75 -1.75 13.64 o 2 9 1 530.54 529.00 62.19 o 3 9 1 2.46 24.08 12.74 o 4 9 1 96.60 108.26 18.91 o 5 9 1 28.20 40.29 18.84 o 6 9 1 134.45 138.65 34.62 o 7 9 1 260.31 187.72 52.96 o 8 9 1 19.44 43.24 39.82 o 9 9 1 2.80 29.35 40.55 o -10 10 1 29.82 19.64 89.96 o -9 10 1 66.39 42.08 50.93 o -8 10 1 207.94 244.51 65.36 o -7 10 1 301.30 243.63 58.13 o -6 10 1 307.16 386.07 61.22 o -5 10 1 13.95 50.04 24.56 o -4 10 1 6.75 4.36 18.13 o -3 10 1 979.50 1004.02 78.92 o -2 10 1 805.45 765.60 30.33 o -1 10 1 145.97 182.93 24.69 o 0 10 1 4484.34 4716.04 92.65 o 1 10 1 1960.00 2092.57 101.31 o 2 10 1 602.46 578.82 59.30 o 3 10 1 1.85 16.59 11.35 o 4 10 1 1114.60 1057.22 69.40 o 5 10 1 972.38 994.68 103.51 o 6 10 1 63.34 63.74 40.62 o 7 10 1 0.45 -0.09 46.22 o 8 10 1 75.84 108.92 67.53 o 9 10 1 107.80 116.07 52.82 o -9 11 1 2586.86 2556.12 269.60 o -8 11 1 1540.61 1540.48 201.06 o 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