#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/82/2208215.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_2208215_Fobs loop_ _publ_author_name 'Li, Gang' 'Yin, Han-Dong' 'Hong, Min' 'Wang, Da-Qi' _publ_section_title ; Di-\m~2~-chloro-dichlorooctakis(2-fluorobenzyl)di-\m~3~-oxo-tetratin(IV) dihydrate ; _journal_coeditor_code XU6073 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m371 _journal_page_last m372 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.983 _cell_angle_beta 107.084 _cell_angle_gamma 91.115 _cell_length_a 10.6243 _cell_length_b 10.8750 _cell_length_c 14.1568 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file xu6073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040627d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.15 _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 2 0 0 9740.03 8444.55 106.41 o 3 0 0 9445.23 10150.15 132.79 o 4 0 0 14749.08 15494.77 196.38 o 5 0 0 234.81 285.90 21.78 o 6 0 0 10497.50 10565.06 167.23 o 7 0 0 4352.60 4298.16 101.70 o 8 0 0 363.61 352.78 31.82 o 9 0 0 2681.30 2616.39 90.30 o 10 0 0 4577.65 4852.44 82.75 o 11 0 0 513.22 562.86 30.85 o 12 0 0 185.66 227.24 26.34 o -12 1 0 286.18 392.79 34.00 o -11 1 0 12.95 -8.91 16.59 o -10 1 0 2313.76 2339.22 90.07 o -9 1 0 2241.89 2117.92 79.33 o -8 1 0 381.08 333.41 30.83 o -7 1 0 1592.71 1682.90 61.10 o -6 1 0 11533.23 11288.60 174.24 o -5 1 0 3839.08 3415.92 75.98 o -4 1 0 4568.72 4660.55 115.57 o -3 1 0 5982.62 5318.36 57.43 o 1 1 0 14757.42 15605.56 177.82 o 2 1 0 4392.32 4737.92 42.86 o 3 1 0 9637.03 9698.28 79.05 o 4 1 0 16611.86 16036.02 203.12 o 5 1 0 5293.29 5584.53 103.96 o 6 1 0 2123.54 2157.82 65.71 o 7 1 0 4534.84 4434.94 63.67 o 8 1 0 850.41 857.54 29.32 o 9 1 0 150.55 197.13 24.84 o 10 1 0 4363.35 4679.10 190.57 o 11 1 0 1452.42 1631.04 78.20 o -12 2 0 73.54 32.05 23.90 o -11 2 0 139.85 109.53 31.34 o -10 2 0 235.40 188.90 33.93 o -9 2 0 46.69 4.01 16.78 o -8 2 0 5.92 -9.85 9.85 o -7 2 0 103.74 106.75 20.88 o -6 2 0 2965.65 3005.72 44.75 o -5 2 0 2799.19 2700.55 32.86 o -4 2 0 2621.87 2902.38 31.90 o -3 2 0 4771.14 5086.47 60.59 o -1 2 0 2227.93 3003.56 65.85 o 0 2 0 9005.88 10612.28 180.74 o 1 2 0 32225.19 27922.90 739.98 o 2 2 0 1934.21 1972.22 42.30 o 3 2 0 90.45 85.45 12.44 o 4 2 0 10816.70 10500.48 92.11 o 5 2 0 6407.36 6333.31 74.14 o 6 2 0 1014.36 1058.89 28.37 o 7 2 0 2824.86 2697.33 49.72 o 8 2 0 1041.73 1107.96 34.15 o 9 2 0 55.71 69.71 13.60 o 10 2 0 1140.75 1178.69 40.96 o 11 2 0 1154.51 1365.22 47.07 o -11 3 0 17.24 -7.12 18.85 o -10 3 0 0.84 -12.39 12.39 o -9 3 0 17.72 -12.35 12.35 o -8 3 0 31.10 -0.47 15.13 o -7 3 0 88.27 51.68 17.58 o -6 3 0 346.28 352.55 12.27 o -5 3 0 55.45 52.11 6.21 o -4 3 0 2979.24 3083.68 33.68 o -3 3 0 837.51 833.63 21.02 o -2 3 0 160.53 214.97 14.52 o -1 3 0 7112.74 7139.84 106.34 o 0 3 0 1652.70 1476.53 24.40 o 1 3 0 4284.64 4711.17 52.81 o 2 3 0 1735.72 1832.20 31.63 o 3 3 0 136.85 126.13 14.94 o 4 3 0 35.10 33.70 13.20 o 5 3 0 547.41 480.38 29.68 o 6 3 0 0.42 0.14 10.27 o 7 3 0 284.01 230.19 27.05 o 8 3 0 234.98 248.71 28.23 o 9 3 0 87.63 99.35 26.77 o 10 3 0 51.75 50.86 24.79 o 11 3 0 292.93 356.97 49.49 o -11 4 0 363.44 346.42 41.05 o -10 4 0 142.11 101.80 25.97 o -9 4 0 20.69 21.40 16.21 o -8 4 0 3182.17 3239.19 78.08 o -7 4 0 173.67 188.68 18.03 o -6 4 0 2892.04 2867.29 92.70 o -5 4 0 3303.31 3161.82 82.01 o -4 4 0 2167.30 2253.52 41.24 o -3 4 0 45.79 52.41 7.96 o -2 4 0 2603.27 2564.28 43.05 o -1 4 0 1034.53 1012.07 22.31 o 0 4 0 1002.22 1016.82 22.26 o 1 4 0 1105.67 1175.68 25.04 o 2 4 0 2174.93 2024.66 36.62 o 3 4 0 357.10 424.72 18.48 o 4 4 0 3526.35 3624.31 81.68 o 5 4 0 1353.06 1279.30 50.21 o 6 4 0 119.02 110.76 22.15 o 7 4 0 227.91 246.36 28.98 o 8 4 0 1.63 4.71 14.09 o 9 4 0 0.26 -15.70 15.70 o 10 4 0 26.08 -15.98 18.19 o -11 5 0 1282.19 1258.19 72.35 o -10 5 0 1063.67 924.73 57.75 o -9 5 0 156.33 126.86 18.40 o -8 5 0 5056.93 5070.87 84.87 o -7 5 0 1536.23 1448.87 41.40 o -6 5 0 1172.92 1086.08 33.66 o -5 5 0 6410.98 6675.31 86.50 o -4 5 0 10110.60 10024.01 108.21 o -3 5 0 429.82 539.48 28.83 o -2 5 0 3489.37 3585.47 51.28 o -1 5 0 9909.20 10572.31 103.08 o 0 5 0 3563.96 3456.50 48.86 o 1 5 0 1213.56 1198.37 57.33 o 2 5 0 4643.70 4728.50 64.18 o 3 5 0 1229.44 1227.62 32.64 o 4 5 0 2305.08 2311.13 48.19 o 5 5 0 3335.13 3406.89 102.50 o 6 5 0 1441.89 1351.23 58.74 o 7 5 0 263.51 272.09 32.00 o 8 5 0 301.05 314.22 35.44 o 9 5 0 893.92 901.04 58.32 o -11 6 0 977.73 985.88 64.91 o -10 6 0 1039.82 942.77 59.92 o -9 6 0 76.76 52.55 20.41 o -8 6 0 2472.93 2396.00 58.67 o -7 6 0 5743.21 5915.15 91.62 o -6 6 0 168.58 118.82 29.72 o -5 6 0 1806.29 1652.00 41.01 o -4 6 0 5654.99 5802.85 79.27 o -3 6 0 5391.12 5351.06 116.68 o -2 6 0 3207.54 3108.48 50.83 o -1 6 0 16335.68 16877.15 153.43 o 0 6 0 11301.84 11420.76 150.24 o 1 6 0 9.62 -6.29 6.29 o 2 6 0 5168.40 5440.14 137.03 o 3 6 0 6323.80 6369.38 85.61 o 4 6 0 4.45 11.03 12.18 o 5 6 0 4919.89 4977.24 82.25 o 6 6 0 3595.65 3826.44 75.08 o 7 6 0 572.66 588.27 32.23 o 8 6 0 258.17 305.88 42.51 o 9 6 0 1765.51 1904.58 88.13 o -10 7 0 477.87 462.03 44.87 o -9 7 0 327.25 290.99 39.12 o -8 7 0 1276.37 1259.89 63.97 o -7 7 0 6294.30 6354.56 98.42 o -6 7 0 1567.81 1666.94 45.22 o -5 7 0 901.84 914.22 31.93 o -4 7 0 4126.30 4403.37 70.58 o -3 7 0 4165.01 4297.31 66.90 o -2 7 0 1.79 26.77 21.87 o -1 7 0 3894.94 3902.13 61.05 o 0 7 0 6483.14 6835.32 85.71 o 1 7 0 725.58 682.33 25.16 o 2 7 0 2831.82 2604.65 50.98 o 3 7 0 10204.62 10370.81 152.67 o 4 7 0 3833.43 3902.86 91.29 o 5 7 0 336.93 318.64 23.47 o 6 7 0 1305.69 1294.75 66.37 o 7 7 0 1358.87 1384.72 71.41 o 8 7 0 0.23 -14.00 21.07 o 9 7 0 1204.18 1336.72 78.38 o -10 8 0 39.92 56.94 27.24 o -9 8 0 156.32 124.71 29.60 o -8 8 0 91.46 85.64 24.93 o -7 8 0 1774.63 1763.40 75.13 o -6 8 0 1381.44 1366.79 53.02 o -5 8 0 0.30 -3.86 8.10 o -4 8 0 1722.77 1685.66 44.25 o -3 8 0 2448.16 2615.17 53.82 o -2 8 0 1558.55 1709.34 42.08 o -1 8 0 685.83 747.12 29.98 o 0 8 0 2145.00 2158.12 46.94 o 1 8 0 561.02 508.35 23.82 o 2 8 0 367.83 348.22 22.10 o 3 8 0 2399.25 2347.23 80.46 o 4 8 0 2657.72 2598.07 87.71 o 5 8 0 40.85 44.77 20.55 o 6 8 0 1243.27 1255.18 69.01 o 7 8 0 1449.02 1593.96 80.93 o 8 8 0 268.20 339.30 50.01 o -9 9 0 4.72 -8.95 21.11 o -8 9 0 26.92 15.74 17.58 o -7 9 0 52.29 42.23 21.26 o -6 9 0 8.27 -3.96 15.60 o -5 9 0 30.89 11.98 10.93 o -4 9 0 32.62 7.50 10.40 o -3 9 0 874.79 906.67 33.51 o -2 9 0 1518.48 1529.48 42.49 o -1 9 0 5.45 2.31 8.74 o 0 9 0 413.40 408.49 35.16 o 1 9 0 104.12 55.71 18.71 o 2 9 0 16.27 -2.26 15.18 o 3 9 0 481.50 441.06 38.79 o 4 9 0 1157.63 1159.32 63.55 o 5 9 0 95.99 85.17 26.25 o 6 9 0 183.64 186.03 35.77 o 7 9 0 551.77 565.08 53.65 o -8 10 0 45.25 14.70 19.28 o -7 10 0 16.73 7.31 18.15 o -6 10 0 108.37 123.53 28.09 o -5 10 0 410.40 383.65 36.53 o -4 10 0 1.70 -9.62 9.62 o -3 10 0 288.21 264.43 29.01 o -2 10 0 1.98 -6.18 9.01 o -1 10 0 2.42 10.42 16.92 o 0 10 0 19.48 6.74 15.03 o 1 10 0 44.03 18.57 16.40 o 2 10 0 0.31 -13.01 13.01 o 3 10 0 0.51 -0.05 18.33 o 4 10 0 24.12 -1.93 20.36 o 5 10 0 42.36 7.87 20.22 o 6 10 0 4.90 -4.67 21.68 o -6 11 0 317.12 329.50 43.36 o -5 11 0 1047.02 1082.82 60.91 o -4 11 0 171.79 149.41 30.11 o -3 11 0 588.30 567.77 45.60 o -2 11 0 762.91 701.97 48.99 o -1 11 0 270.78 284.01 39.26 o 0 11 0 2.33 -13.01 13.01 o 1 11 0 616.64 643.23 49.70 o 2 11 0 441.96 453.88 42.94 o 3 11 0 25.87 2.36 17.63 o 4 11 0 179.62 156.33 36.67 o -2 12 0 891.64 1003.02 61.24 o -1 12 0 1118.93 1104.49 63.92 o 0 12 0 182.15 198.56 35.63 o 1 12 0 478.50 561.17 49.18 o 2 12 0 813.16 779.41 58.55 o -2 -12 1 67.37 86.39 29.97 o -1 -12 1 156.84 150.68 34.55 o 0 -12 1 81.22 22.67 23.38 o 1 -12 1 149.46 71.50 26.39 o 2 -12 1 75.37 39.45 21.07 o 3 -12 1 45.21 21.16 22.72 o -5 -11 1 75.84 54.01 29.36 o -4 -11 1 110.24 45.62 24.74 o -3 -11 1 2.13 -12.68 18.38 o -2 -11 1 1.88 -13.95 13.95 o -1 -11 1 1.94 -7.40 17.06 o 0 -11 1 0.09 -2.83 15.84 o 1 -11 1 24.02 -0.57 15.65 o 2 -11 1 255.53 182.87 31.44 o 3 -11 1 6.62 -0.94 16.26 o 4 -11 1 0.03 -14.05 18.24 o 5 -11 1 47.07 35.21 21.96 o 6 -11 1 0.28 -3.72 20.93 o -6 -10 1 87.95 106.94 31.06 o -5 -10 1 285.92 334.68 46.23 o -4 -10 1 1410.29 1453.54 73.25 o -3 -10 1 634.04 663.58 48.33 o -2 -10 1 92.46 96.62 25.22 o -1 -10 1 863.59 811.21 50.73 o 0 -10 1 472.25 368.43 35.91 o 1 -10 1 163.80 81.63 22.34 o 2 -10 1 2171.71 2165.50 79.42 o 3 -10 1 995.94 1000.98 37.22 o 4 -10 1 0.13 -8.98 8.98 o 5 -10 1 123.77 101.47 19.58 o 6 -10 1 746.33 779.88 52.15 o 7 -10 1 163.94 156.24 32.99 o 8 -10 1 34.62 8.15 22.25 o -7 -9 1 1218.03 1235.44 72.35 o -6 -9 1 579.28 522.26 48.66 o -5 -9 1 189.16 162.75 34.41 o -4 -9 1 3162.51 3274.32 104.20 o -3 -9 1 3241.73 3204.08 98.83 o -2 -9 1 0.25 -8.95 15.32 o -1 -9 1 1768.95 1800.15 69.48 o 0 -9 1 3774.21 3653.43 99.53 o 1 -9 1 1065.94 1037.88 33.83 o 2 -9 1 1830.74 1909.99 54.83 o 3 -9 1 5638.62 5802.89 88.56 o 4 -9 1 72.74 69.39 14.78 o 5 -9 1 250.96 241.64 20.90 o 6 -9 1 1975.89 2056.43 118.80 o 7 -9 1 1433.71 1495.80 70.71 o 8 -9 1 7.58 5.14 16.40 o 9 -9 1 439.37 389.16 41.95 o -8 -8 1 141.31 99.45 33.65 o -7 -8 1 1821.39 1923.52 87.00 o -6 -8 1 1666.81 1591.28 74.57 o -5 -8 1 42.40 4.15 16.40 o -4 -8 1 2256.37 2440.03 84.79 o -3 -8 1 3449.77 3466.32 97.60 o -2 -8 1 730.70 622.41 40.28 o -1 -8 1 1291.14 1270.57 34.49 o 0 -8 1 5834.85 5854.78 80.18 o 1 -8 1 3219.38 3194.14 57.03 o 2 -8 1 510.64 473.25 37.19 o 3 -8 1 7764.46 7833.02 101.35 o 4 -8 1 2839.27 2949.49 59.38 o 5 -8 1 87.40 55.07 16.78 o 6 -8 1 2019.65 2141.95 97.96 o 7 -8 1 4666.31 4804.44 88.18 o 8 -8 1 265.28 267.85 32.29 o 9 -8 1 444.43 446.43 42.14 o -9 -7 1 917.37 852.43 61.66 o -8 -7 1 0.17 -15.04 16.21 o -7 -7 1 1490.01 1600.94 74.71 o -6 -7 1 2435.15 2674.47 92.94 o -5 -7 1 1270.22 1181.74 59.40 o -4 -7 1 526.52 569.43 25.88 o -3 -7 1 4120.68 4046.03 64.76 o -2 -7 1 1481.59 1510.30 36.26 o -1 -7 1 1286.03 1452.12 34.45 o 0 -7 1 5883.20 5643.96 73.82 o 1 -7 1 10389.71 10364.24 117.76 o 2 -7 1 910.89 911.25 28.32 o 3 -7 1 3725.71 3649.17 61.20 o 4 -7 1 6844.32 7016.96 111.66 o 5 -7 1 420.92 407.96 22.47 o 6 -7 1 360.08 327.70 21.72 o 7 -7 1 4029.00 4237.65 80.02 o 8 -7 1 850.49 860.70 37.40 o 9 -7 1 179.81 168.30 31.11 o 10 -7 1 828.58 907.87 60.91 o -10 -6 1 36.73 17.34 22.91 o -9 -6 1 116.58 70.18 26.86 o -8 -6 1 1.14 -12.96 12.96 o -7 -6 1 644.98 696.79 48.57 o -6 -6 1 361.33 333.66 23.11 o -5 -6 1 862.71 856.32 31.81 o -4 -6 1 438.70 430.91 21.93 o -3 -6 1 1181.90 1168.12 31.70 o -2 -6 1 1437.72 1363.11 31.97 o -1 -6 1 84.95 84.31 14.42 o 0 -6 1 810.03 823.83 23.51 o 1 -6 1 4515.46 4472.87 60.77 o 2 -6 1 1147.86 1194.91 34.08 o 3 -6 1 4422.34 4676.35 66.84 o 4 -6 1 4841.09 4663.95 69.78 o 5 -6 1 3101.55 3174.92 80.15 o 6 -6 1 331.81 300.55 29.95 o 7 -6 1 1450.23 1359.36 43.08 o 8 -6 1 962.23 992.21 38.61 o 9 -6 1 64.34 35.48 13.44 o 10 -6 1 461.40 456.14 43.46 o -8 -5 1 271.73 262.19 31.63 o -7 -5 1 1199.59 1245.99 48.59 o -6 -5 1 22.02 12.39 11.36 o -5 -5 1 815.76 870.61 31.30 o -4 -5 1 413.77 378.32 19.53 o -3 -5 1 133.70 137.27 27.20 o -2 -5 1 273.61 242.28 21.49 o -1 -5 1 0.68 1.88 4.83 o 0 -5 1 153.56 179.85 13.91 o 1 -5 1 126.94 169.29 17.56 o 2 -5 1 199.57 232.76 13.17 o 3 -5 1 1392.55 1254.19 30.35 o 4 -5 1 448.51 433.31 19.76 o 5 -5 1 1243.81 1213.11 34.51 o 6 -5 1 1186.95 1180.33 36.12 o 7 -5 1 14.42 5.57 8.46 o 8 -5 1 1425.20 1384.81 44.11 o 9 -5 1 106.75 90.08 18.83 o 10 -5 1 8.13 -15.08 15.08 o 11 -5 1 80.34 64.29 25.55 o -10 -4 1 16.35 -0.99 16.68 o -9 -4 1 236.57 312.67 38.74 o -8 -4 1 1071.98 1067.46 53.89 o -7 -4 1 1549.99 1405.73 57.47 o -6 -4 1 1363.58 1637.82 57.37 o -5 -4 1 7681.52 7537.76 128.60 o -4 -4 1 871.04 883.80 30.36 o -3 -4 1 5.16 0.93 5.49 o -2 -4 1 1706.19 1648.23 31.33 o -1 -4 1 3208.17 3558.76 54.15 o 0 -4 1 963.25 1028.23 21.23 o 1 -4 1 3788.36 4039.36 66.51 o 2 -4 1 266.60 255.11 12.09 o 3 -4 1 98.36 105.93 9.73 o 4 -4 1 293.20 391.22 17.93 o 5 -4 1 1522.69 1340.79 34.90 o 6 -4 1 3.80 11.78 8.47 o 7 -4 1 0.26 -3.90 6.42 o 8 -4 1 51.14 18.49 11.32 o 9 -4 1 210.00 149.41 31.25 o 10 -4 1 7.62 -12.02 12.02 o 11 -4 1 48.97 22.58 22.01 o -11 -3 1 2262.05 2585.35 102.27 o -10 -3 1 953.95 1012.63 60.01 o -9 -3 1 51.81 61.89 13.66 o -8 -3 1 1119.10 1173.43 33.89 o -7 -3 1 3223.59 3093.22 51.88 o -6 -3 1 18.15 26.78 8.29 o -5 -3 1 19098.73 18825.95 239.53 o -4 -3 1 10577.24 10151.52 142.82 o -3 -3 1 440.50 490.08 16.30 o -2 -3 1 1585.96 1779.60 28.81 o -1 -3 1 21576.27 20312.14 159.62 o 0 -3 1 9761.54 10880.53 127.04 o 1 -3 1 4989.91 5551.55 56.74 o 2 -3 1 3955.21 4095.09 49.29 o 3 -3 1 14016.65 14183.99 127.44 o 4 -3 1 1301.44 1303.25 44.19 o 5 -3 1 9458.69 9258.43 75.76 o 6 -3 1 3005.82 2992.36 55.53 o 7 -3 1 375.76 335.84 20.34 o 8 -3 1 952.71 838.25 49.13 o 9 -3 1 1645.76 1550.39 70.56 o 10 -3 1 88.27 70.27 24.70 o 11 -3 1 148.11 124.05 31.39 o -11 -2 1 2689.20 2973.22 67.28 o -10 -2 1 2370.93 2661.88 59.48 o -9 -2 1 73.27 53.87 12.84 o -8 -2 1 1395.95 1430.59 36.55 o -7 -2 1 8138.35 8327.20 91.53 o -6 -2 1 5020.42 5144.97 62.88 o -5 -2 1 11253.04 11602.34 100.75 o -4 -2 1 10610.87 10498.93 87.99 o -3 -2 1 723.94 850.90 24.45 o -2 -2 1 9378.86 8980.25 79.42 o -1 -2 1 20158.60 20650.35 253.71 o 3 -2 1 15745.27 15003.14 161.95 o 4 -2 1 1810.94 1738.37 36.93 o 5 -2 1 8858.18 8942.27 120.40 o 6 -2 1 6352.66 6246.46 60.24 o 7 -2 1 420.84 488.63 34.43 o 8 -2 1 304.08 263.13 29.17 o 9 -2 1 1945.10 1913.34 76.97 o 10 -2 1 2376.72 2314.59 92.14 o 11 -2 1 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