#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:53:24 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181894 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/94/2239439.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239439 _cell_angle_alpha 90.000 _cell_angle_beta 118.342 _cell_angle_gamma 90.000 _cell_length_a 20.3958 _cell_length_b 8.3334 _cell_length_c 18.9386 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7976 _cod_data_source_file ff2127Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UMD23C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.73 _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 4 0 0 1121.60 980.17 18.06 o 6 0 0 139.55 187.77 7.12 o 8 0 0 41493.70 43645.20 1191.73 o 10 0 0 363.85 365.96 12.01 o 12 0 0 2699.74 2590.22 47.25 o 14 0 0 309.36 305.22 17.75 o 16 0 0 235.16 196.11 14.86 o 18 0 0 493.64 357.06 27.54 o 20 0 0 164.43 149.95 34.41 o 22 0 0 246.39 319.05 28.15 o 1 1 0 7325.24 6279.80 441.86 o 3 1 0 1862.26 1791.06 12.47 o 5 1 0 11956.84 11738.30 90.89 o 7 1 0 12020.09 11852.43 126.50 o 9 1 0 22248.39 23891.57 298.59 o 11 1 0 651.65 606.43 12.79 o 13 1 0 197.14 232.02 6.95 o 15 1 0 141.80 140.14 7.41 o 17 1 0 1946.56 1721.87 30.67 o 19 1 0 154.34 158.14 10.90 o 21 1 0 178.38 215.44 20.55 o 0 2 0 70813.23 66951.35 591.81 o 2 2 0 19025.43 17375.13 107.05 o 4 2 0 3759.86 3620.48 24.46 o 6 2 0 1249.52 1148.86 10.58 o 8 2 0 4720.68 5208.95 41.85 o 10 2 0 94.11 80.03 5.34 o 12 2 0 1092.07 974.99 17.00 o 14 2 0 576.94 573.97 12.51 o 16 2 0 52.40 34.91 7.17 o 18 2 0 0.84 2.31 8.27 o 20 2 0 42.94 56.56 11.66 o 22 2 0 836.17 1069.36 50.05 o 1 3 0 6082.02 5940.82 41.03 o 3 3 0 5506.92 5175.60 36.27 o 5 3 0 9822.25 11193.53 72.87 o 7 3 0 362.37 260.19 5.11 o 9 3 0 711.17 790.42 9.22 o 11 3 0 54.26 41.20 4.10 o 13 3 0 20697.89 20788.92 252.93 o 15 3 0 2075.95 1953.54 58.24 o 17 3 0 0.21 4.69 9.71 o 19 3 0 12.15 7.47 11.72 o 21 3 0 628.54 720.32 33.07 o 0 4 0 12455.29 12371.08 115.94 o 2 4 0 947.40 918.29 11.25 o 4 4 0 19749.25 21218.25 143.70 o 6 4 0 309.33 272.48 6.35 o 8 4 0 651.57 633.22 9.00 o 10 4 0 428.96 481.48 9.82 o 12 4 0 1997.58 2034.65 31.06 o 14 4 0 2094.57 2124.02 51.04 o 16 4 0 85.94 114.77 16.90 o 18 4 0 257.54 291.60 21.23 o 20 4 0 82.79 102.11 18.77 o 1 5 0 21.33 22.42 4.16 o 3 5 0 621.36 608.67 9.78 o 5 5 0 731.45 907.63 15.14 o 7 5 0 222.17 239.67 7.10 o 9 5 0 1338.27 1209.37 16.28 o 11 5 0 1923.15 1964.83 39.44 o 13 5 0 9724.67 9620.66 249.67 o 15 5 0 552.97 536.51 70.38 o 17 5 0 0.26 -1.40 27.37 o 19 5 0 110.46 88.42 21.04 o 0 6 0 4579.49 4366.78 50.28 o 2 6 0 580.44 589.62 10.63 o 4 6 0 5203.41 5520.54 55.16 o 6 6 0 205.83 180.64 9.58 o 8 6 0 210.26 258.23 11.63 o 10 6 0 0.72 7.79 7.46 o 12 6 0 1131.80 1100.16 47.88 o 14 6 0 86.47 84.48 13.38 o 16 6 0 854.97 968.33 47.21 o 18 6 0 487.11 507.56 36.44 o 1 7 0 2595.31 2617.63 41.17 o 3 7 0 281.56 281.33 13.43 o 5 7 0 289.59 279.65 14.17 o 7 7 0 3.48 -1.02 8.39 o 9 7 0 4958.57 4358.67 67.76 o 11 7 0 1150.27 1127.58 41.84 o 13 7 0 298.05 316.44 21.10 o 15 7 0 278.51 326.83 23.23 o 0 8 0 3027.56 3054.64 92.30 o 2 8 0 2770.09 2742.14 78.78 o 4 8 0 35.99 26.61 13.92 o 6 8 0 11.57 16.17 14.02 o 8 8 0 350.68 293.04 32.05 o 10 8 0 296.00 370.87 32.96 o 12 8 0 33.86 24.05 20.44 o 14 8 0 53.05 16.64 19.81 o 1 9 0 384.67 421.49 29.43 o 3 9 0 111.19 122.90 41.13 o 5 9 0 107.57 176.55 44.56 o 7 9 0 69.44 57.07 15.96 o 9 9 0 217.91 198.68 19.21 o 11 9 0 324.03 334.76 27.26 o 0 10 0 457.84 419.14 54.74 o 2 10 0 16.52 16.79 21.28 o 4 10 0 581.41 704.20 55.93 o 6 10 0 24.50 30.43 24.03 o -21 1 1 65.90 25.34 15.19 o -19 1 1 509.59 416.37 17.57 o -17 1 1 7.27 7.88 7.03 o -15 1 1 92.60 64.94 9.79 o -13 1 1 921.95 956.01 17.49 o -11 1 1 444.47 499.35 9.71 o -9 1 1 3.14 10.13 4.07 o -7 1 1 3766.97 3707.35 30.67 o -5 1 1 8401.01 7875.55 54.42 o -3 1 1 8276.97 7883.40 47.76 o -1 1 1 6355.51 5796.48 109.80 o 1 1 1 2737.98 2424.95 16.07 o 3 1 1 491.70 445.55 4.50 o 5 1 1 3101.15 2949.00 29.56 o 7 1 1 9744.45 9618.29 103.47 o 9 1 1 208.99 184.12 8.70 o 11 1 1 1.68 -5.60 8.32 o 13 1 1 169.99 185.16 7.77 o 15 1 1 11.42 -1.14 8.07 o 17 1 1 178.04 179.36 8.29 o 19 1 1 128.37 126.03 9.40 o 21 1 1 366.58 389.65 22.17 o -22 2 1 146.25 110.59 16.90 o -20 2 1 3.54 1.79 11.26 o -18 2 1 87.59 99.94 11.35 o -16 2 1 163.55 175.33 13.43 o -14 2 1 5239.44 5106.38 69.94 o -12 2 1 483.00 551.01 10.88 o -10 2 1 9746.75 10318.71 99.68 o -8 2 1 1775.85 1870.85 16.87 o -6 2 1 3580.07 3466.73 24.34 o -4 2 1 10089.67 9447.37 58.12 o -2 2 1 5805.73 5611.72 35.73 o 0 2 1 1579.83 1475.01 12.00 o 2 2 1 8040.27 7514.91 50.38 o 4 2 1 207.90 285.13 4.47 o 6 2 1 10495.10 10414.10 72.28 o 8 2 1 39.39 25.24 3.36 o 10 2 1 1651.17 1753.44 19.97 o 12 2 1 6360.59 6429.42 68.71 o 14 2 1 5011.56 4885.70 82.65 o 16 2 1 930.00 887.04 20.14 o 18 2 1 96.19 83.27 11.20 o 20 2 1 2.12 -1.09 9.67 o -21 3 1 35.00 40.22 15.01 o -19 3 1 430.26 377.19 24.42 o -17 3 1 28.57 24.26 10.44 o -15 3 1 379.29 353.65 15.79 o -13 3 1 0.96 20.64 6.02 o -11 3 1 585.37 614.58 10.19 o -9 3 1 1141.37 1077.60 12.46 o -7 3 1 20.08 19.99 3.25 o -5 3 1 3.77 10.61 3.41 o -3 3 1 2998.17 2884.97 22.61 o -1 3 1 1241.04 1372.84 12.83 o 1 3 1 1601.54 1540.90 15.40 o 3 3 1 76.30 84.81 4.21 o 5 3 1 144.14 118.60 4.35 o 7 3 1 1442.89 1383.22 14.50 o 9 3 1 106.21 82.88 4.42 o 11 3 1 98.37 102.32 5.42 o 13 3 1 991.87 1043.42 21.27 o 15 3 1 37.01 41.17 8.70 o 17 3 1 768.75 769.46 34.09 o 19 3 1 264.18 270.27 18.84 o -20 4 1 22.22 12.82 16.15 o -18 4 1 252.55 257.69 22.91 o -16 4 1 0.38 16.42 14.38 o -14 4 1 1598.78 1635.57 39.59 o -12 4 1 52.26 55.16 6.60 o -10 4 1 2475.55 2484.34 25.40 o -8 4 1 1712.67 1736.24 16.08 o -6 4 1 1517.05 1521.89 15.27 o -4 4 1 4420.40 4505.41 35.52 o -2 4 1 556.90 573.59 8.59 o 0 4 1 4460.06 4373.67 33.69 o 2 4 1 105.28 101.06 4.83 o 4 4 1 1379.46 1441.04 14.53 o 6 4 1 1225.82 1303.02 13.48 o 8 4 1 2731.78 2829.76 25.71 o 10 4 1 27.14 23.39 4.94 o 12 4 1 80.26 87.25 7.61 o 14 4 1 3470.77 3374.30 56.55 o 16 4 1 5.60 10.65 19.98 o 18 4 1 123.87 114.14 18.41 o 20 4 1 4.10 -14.44 14.44 o -19 5 1 122.90 141.07 22.17 o -17 5 1 4.46 -3.83 16.01 o -15 5 1 170.97 201.12 15.21 o -13 5 1 3757.20 3705.97 70.03 o -11 5 1 107.38 95.10 9.79 o -9 5 1 231.23 228.56 7.27 o -7 5 1 861.67 826.10 12.16 o -5 5 1 78.83 69.35 5.07 o -3 5 1 1227.41 1204.25 14.51 o -1 5 1 157.92 142.17 5.87 o 1 5 1 2026.84 2083.81 19.57 o 3 5 1 285.71 302.05 6.85 o 5 5 1 29.74 50.62 4.66 o 7 5 1 58.87 53.90 5.06 o 9 5 1 103.11 93.74 7.48 o 11 5 1 60.51 40.70 9.47 o 13 5 1 1708.33 1667.96 35.14 o 15 5 1 20.77 23.65 14.41 o 17 5 1 222.25 255.41 26.59 o 19 5 1 2.92 11.97 17.59 o -18 6 1 0.07 -4.05 18.70 o -16 6 1 156.75 172.05 21.38 o -14 6 1 18.73 27.13 13.49 o -12 6 1 205.10 226.95 18.92 o -10 6 1 822.84 797.90 19.44 o -8 6 1 6.02 -0.08 7.05 o -6 6 1 238.66 263.71 10.75 o -4 6 1 71.09 98.38 6.30 o -2 6 1 246.88 263.82 7.91 o 0 6 1 92.12 88.82 5.56 o 2 6 1 0.79 3.45 4.66 o 4 6 1 424.66 423.04 11.20 o 6 6 1 135.89 148.99 8.74 o 8 6 1 67.96 77.33 8.65 o 10 6 1 122.60 127.67 13.20 o 12 6 1 122.60 122.65 13.21 o 14 6 1 15.14 5.00 11.56 o 16 6 1 74.34 118.58 22.91 o -17 7 1 292.56 328.79 22.32 o -15 7 1 1561.99 1631.49 50.53 o -13 7 1 334.95 338.20 22.12 o -11 7 1 14.30 9.79 10.31 o -9 7 1 305.44 294.61 15.35 o -7 7 1 58.51 38.93 9.19 o -5 7 1 1208.28 1188.19 26.77 o -3 7 1 665.45 667.70 21.40 o -1 7 1 139.06 144.79 10.37 o 1 7 1 826.52 795.50 26.19 o 3 7 1 204.90 212.08 12.35 o 5 7 1 38.39 59.43 8.84 o 7 7 1 89.08 68.15 9.82 o 9 7 1 311.24 326.76 15.48 o 11 7 1 15.64 20.96 12.13 o 13 7 1 1379.54 1441.78 46.61 o 15 7 1 0.08 3.16 14.69 o -14 8 1 20.62 12.51 19.91 o -12 8 1 65.90 40.87 11.54 o -10 8 1 1202.99 1110.82 35.12 o -8 8 1 288.01 265.86 22.12 o -6 8 1 140.00 189.61 16.21 o -4 8 1 267.21 248.85 21.10 o -2 8 1 1211.40 1223.76 37.85 o 0 8 1 10.57 13.91 14.39 o 2 8 1 0.38 9.98 11.87 o 4 8 1 415.60 475.17 28.18 o 6 8 1 296.58 249.56 25.13 o 8 8 1 3.31 10.60 12.95 o 10 8 1 745.30 680.04 25.51 o 12 8 1 38.56 24.69 17.39 o -11 9 1 156.44 174.78 36.95 o -9 9 1 14.72 1.01 14.91 o -7 9 1 42.31 51.61 18.96 o -5 9 1 23.88 26.87 18.26 o -3 9 1 1892.29 1988.89 61.07 o -1 9 1 248.09 308.62 23.70 o 1 9 1 854.58 825.56 38.13 o 3 9 1 0.50 2.99 17.74 o 5 9 1 575.12 577.18 40.94 o 7 9 1 82.87 69.27 16.55 o 9 9 1 245.81 261.26 22.74 o -6 10 1 2.63 20.61 20.51 o -4 10 1 447.45 579.22 36.12 o -2 10 1 29.67 12.81 20.88 o 0 10 1 534.22 508.19 36.15 o 2 10 1 490.86 524.56 35.97 o 4 10 1 0.35 -2.68 18.82 o -22 0 2 322.51 369.09 32.84 o -20 0 2 481.08 552.07 37.53 o -18 0 2 744.04 649.93 28.93 o -16 0 2 47.65 64.24 9.85 o -14 0 2 225.78 249.08 12.92 o -12 0 2 100.72 71.39 8.40 o -10 0 2 7.33 1.69 4.53 o -8 0 2 434.67 368.42 11.35 o -6 0 2 4129.52 3774.20 36.95 o -4 0 2 5101.39 4952.43 47.92 o 2 0 2 4054.20 3849.55 65.21 o 4 0 2 29136.29 28675.34 564.54 o 6 0 2 18879.78 18915.87 376.45 o 8 0 2 5570.77 6260.50 197.06 o 10 0 2 1363.11 1645.79 41.94 o 12 0 2 8413.52 8779.66 223.65 o 14 0 2 8115.54 8193.54 267.44 o 16 0 2 252.06 236.61 12.06 o 18 0 2 1032.57 979.76 34.09 o 20 0 2 569.77 610.75 24.33 o -23 1 2 67.13 69.24 15.36 o -21 1 2 154.20 177.09 17.99 o -19 1 2 538.21 515.89 20.11 o -17 1 2 28.55 18.81 7.70 o -15 1 2 74.26 93.61 7.13 o -13 1 2 1119.40 1099.93 17.78 o -11 1 2 225.88 220.46 6.26 o -9 1 2 8.67 15.73 2.93 o -7 1 2 452.28 450.65 6.22 o -5 1 2 3737.11 3684.71 26.25 o -3 1 2 968.49 926.77 8.05 o -1 1 2 85.20 63.43 2.15 o 1 1 2 37.21 19.51 2.15 o 3 1 2 1074.68 998.55 9.21 o 5 1 2 15153.12 14879.79 132.44 o 7 1 2 384.57 396.54 9.45 o 9 1 2 1318.64 1386.36 26.81 o 11 1 2 108.58 131.11 10.76 o 13 1 2 1518.02 1539.25 28.90 o 15 1 2 7.57 19.31 8.27 o 17 1 2 843.52 813.58 24.16 o 19 1 2 345.35 286.59 19.26 o 21 1 2 50.97 62.33 9.30 o -22 2 2 312.62 322.89 23.60 o -20 2 2 157.04 131.45 16.90 o -18 2 2 55.04 37.31 10.34 o -16 2 2 17.61 11.95 7.88 o -14 2 2 691.86 730.05 20.47 o -12 2 2 3.37 6.67 4.46 o -10 2 2 2055.49 2206.70 20.99 o -8 2 2 6965.01 6879.46 51.36 o -6 2 2 3130.69 3340.69 23.85 o -4 2 2 4951.33 4821.93 32.87 o -2 2 2 4589.08 4252.55 27.48 o 0 2 2 17040.54 16436.69 106.63 o 2 2 2 2732.89 2475.18 17.75 o 4 2 2 3497.85 3568.74 26.32 o 6 2 2 14.63 12.57 3.25 o 8 2 2 1762.11 1683.74 18.40 o 10 2 2 2.15 3.69 3.28 o 12 2 2 23.93 33.77 6.18 o 14 2 2 17.63 3.82 8.26 o 16 2 2 21.89 13.55 13.48 o 18 2 2 54.24 38.31 9.25 o 20 2 2 52.60 56.76 9.06 o -21 3 2 9.17 1.34 15.01 o -19 3 2 445.83 433.08 26.27 o -17 3 2 54.64 41.95 10.84 o -15 3 2 4553.11 4482.04 79.16 o -13 3 2 6446.41 6413.49 62.99 o -11 3 2 7.63 10.00 3.72 o -9 3 2 748.33 724.96 8.73 o -7 3 2 2179.55 2470.04 19.79 o -5 3 2 150.20 187.59 4.83 o -3 3 2 1857.61 1746.05 14.83 o -1 3 2 38030.20 37472.77 234.57 o 1 3 2 5646.95 5925.77 42.04 o 3 3 2 62.68 99.01 4.01 o 5 3 2 9361.39 9364.89 66.59 o 7 3 2 2.17 -3.28 3.28 o 9 3 2 5612.71 5517.23 47.70 o 11 3 2 273.47 308.07 7.79 o 13 3 2 542.03 503.32 15.37 o 15 3 2 559.45 567.94 18.47 o 17 3 2 142.87 149.13 11.43 o 19 3 2 105.44 82.48 15.01 o -20 4 2 67.83 65.26 18.02 o -18 4 2 1307.88 1230.31 89.93 o -16 4 2 59.16 68.06 16.90 o -14 4 2 27.65 32.55 8.10 o -12 4 2 15.45 10.40 5.56 o -10 4 2 2224.39 2209.25 21.25 o -8 4 2 2268.86 2123.91 19.28 o -6 4 2 4381.56 4641.57 34.47 o -4 4 2 4074.27 4341.57 34.37 o -2 4 2 118.65 180.84 6.20 o 0 4 2 1351.07 1359.78 14.68 o 2 4 2 1600.99 1463.95 14.17 o 4 4 2 9639.80 9863.41 66.46 o 6 4 2 480.53 570.18 8.16 o 8 4 2 1081.45 1028.85 13.28 o 10 4 2 781.48 821.80 13.83 o 12 4 2 4995.07 5018.36 75.44 o 14 4 2 3986.99 3938.15 92.13 o 16 4 2 134.23 140.87 16.77 o 18 4 2 194.91 184.79 29.72 o -19 5 2 1.11 -1.15 16.48 o -17 5 2 434.20 482.24 64.12 o -15 5 2 0.14 17.76 11.72 o -13 5 2 17.91 9.88 9.48 o -11 5 2 2745.16 2732.04 33.99 o -9 5 2 0.13 -2.81 5.18 o -7 5 2 115.10 149.15 6.48 o -5 5 2 78.68 64.30 6.18 o -3 5 2 3570.60 3506.79 29.60 o -1 5 2 0.59 1.72 4.39 o 1 5 2 1736.23 1724.94 17.97 o 3 5 2 40.93 64.99 5.16 o 5 5 2 114.37 116.16 5.64 o 7 5 2 614.14 690.31 10.85 o 9 5 2 41.16 47.53 7.00 o 11 5 2 448.23 431.90 16.20 o 13 5 2 93.25 115.90 14.06 o 15 5 2 59.64 43.65 14.86 o 17 5 2 73.86 104.45 19.54 o -18 6 2 50.15 71.43 22.03 o -16 6 2 534.12 561.32 26.50 o -14 6 2 1524.54 1533.54 82.74 o -12 6 2 93.06 88.88 15.50 o -10 6 2 355.25 272.83 13.54 o -8 6 2 236.79 187.11 10.11 o -6 6 2 700.30 715.89 16.29 o -4 6 2 263.05 300.21 8.65 o -2 6 2 3264.09 3264.07 31.15 o 0 6 2 5184.17 5005.17 42.82 o 2 6 2 2207.28 2224.06 23.41 o 4 6 2 70.15 76.90 7.76 o 6 6 2 204.01 188.85 9.12 o 8 6 2 93.30 82.32 8.31 o 10 6 2 82.52 106.71 13.41 o 12 6 2 42.73 25.33 11.10 o 14 6 2 85.76 100.61 13.39 o 16 6 2 187.83 219.37 26.27 o -17 7 2 1146.83 1304.68 43.68 o -15 7 2 1109.38 1201.11 43.50 o -13 7 2 3835.02 3811.98 113.76 o -11 7 2 1102.36 912.35 29.54 o -9 7 2 48.31 59.45 14.22 o -7 7 2 1.80 -9.93 9.93 o -5 7 2 628.08 594.03 19.42 o -3 7 2 699.58 668.42 23.90 o -1 7 2 6386.44 6429.03 77.27 o 1 7 2 2095.40 2042.49 36.35 o 3 7 2 5747.49 5786.94 77.29 o 5 7 2 91.11 128.07 11.38 o 7 7 2 1020.78 906.27 25.22 o 9 7 2 256.98 201.76 14.34 o 11 7 2 1520.71 1490.90 46.31 o 13 7 2 64.47 62.44 16.09 o 15 7 2 6.06 23.70 13.11 o -14 8 2 133.00 163.63 25.83 o -12 8 2 132.64 107.69 14.80 o -10 8 2 776.78 687.04 38.60 o -8 8 2 199.50 129.56 15.30 o -6 8 2 900.93 911.75 30.81 o -4 8 2 1.96 0.23 13.44 o -2 8 2 1795.02 1801.22 47.72 o 0 8 2 226.84 250.04 19.79 o 2 8 2 295.02 317.54 18.73 o 4 8 2 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