#------------------------------------------------------------------------------ #$Date: 2020-01-11 08:39:16 +0200 (Sat, 11 Jan 2020) $ #$Revision: 246742 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243247.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_2243247 _cell_angle_alpha 90 _cell_angle_beta 108.727(2) _cell_angle_gamma 90 _cell_length_a 7.8325(7) _cell_length_b 9.3406(8) _cell_length_c 8.4471(7) _exptl_crystal_F_000 348 _reflns_d_resolution_high 0.6589 _cod_data_source_file hb7876Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.70 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -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 1408.81 1381.23 16.28 o 3 0 0 9179.88 9177.75 116.10 o 4 0 0 403.76 414.33 6.80 o 5 0 0 8.07 7.31 0.93 o 6 0 0 108.50 115.27 2.99 o 7 0 0 199.60 201.81 5.36 o 8 0 0 6.39 5.46 1.65 o 9 0 0 1.25 0.82 1.85 < 10 0 0 23.41 25.24 3.30 o 11 0 0 27.67 26.27 5.15 o 1 1 0 93.29 93.85 1.34 o 1 -1 0 91.35 92.61 1.44 o 2 1 0 1214.28 1190.65 12.05 o 2 -1 0 1186.01 1161.91 12.05 o 3 1 0 1049.86 1003.27 13.39 o 3 -1 0 1074.07 1011.92 14.83 o 4 1 0 1374.84 1372.17 23.80 o 4 -1 0 1396.97 1390.50 20.29 o 5 1 0 1670.28 1680.28 28.54 o 5 -1 0 1643.85 1633.41 24.41 o 6 1 0 513.20 517.76 10.40 o 6 -1 0 525.92 523.32 8.65 o 7 1 0 407.89 408.46 8.86 o 7 -1 0 401.61 405.47 8.76 o 8 1 0 268.16 278.24 7.11 o 8 -1 0 284.59 289.99 8.55 o 9 1 0 176.11 175.43 5.56 o 9 -1 0 172.28 164.62 6.49 o 10 1 0 114.58 116.92 5.56 o 10 -1 0 117.54 107.44 8.55 o 11 1 0 74.52 64.80 7.11 o 11 -1 0 75.11 93.02 8.14 o 0 2 0 5346.85 5640.71 79.53 o 0 -2 0 5226.71 5578.90 91.79 o 1 2 0 348.82 355.09 4.64 o 1 -2 0 376.53 389.50 4.74 o 2 2 0 4789.73 4871.19 51.82 o 2 -2 0 4691.05 4783.62 56.04 o 3 2 0 279.60 323.98 4.64 o 3 -2 0 246.93 276.29 4.94 o 4 2 0 810.62 817.02 12.67 o 4 -2 0 822.53 835.87 11.23 o 5 2 0 302.59 292.67 6.49 o 5 -2 0 301.55 292.26 5.97 o 6 2 0 185.35 182.65 4.84 o 6 -2 0 172.73 169.15 4.22 o 7 2 0 889.93 901.59 17.10 o 7 -2 0 904.30 916.63 20.71 o 8 2 0 30.65 27.92 2.47 o 8 -2 0 33.01 28.33 2.88 o 9 2 0 74.68 75.72 3.81 o 9 -2 0 72.40 67.68 4.33 o 10 2 0 130.51 134.13 5.97 o 10 -2 0 139.07 138.66 9.48 o 11 2 0 48.98 43.88 5.97 o 11 -2 0 50.48 57.48 6.90 o 1 3 0 1928.63 2063.30 22.46 o 1 -3 0 1952.41 2081.84 26.68 o 2 3 0 815.31 845.24 10.71 o 2 -3 0 881.53 934.76 11.85 o 3 3 0 692.37 719.05 9.79 o 3 -3 0 686.47 711.42 10.92 o 4 3 0 402.05 398.26 5.97 o 4 -3 0 401.79 406.50 6.80 o 5 3 0 1093.33 1097.84 16.79 o 5 -3 0 1067.72 1082.18 19.26 o 6 3 0 752.98 753.97 14.22 o 6 -3 0 728.97 731.31 17.00 o 7 3 0 42.50 42.34 2.27 o 7 -3 0 36.17 35.44 2.99 o 8 3 0 377.35 372.09 8.76 o 8 -3 0 375.77 373.84 10.30 o 9 3 0 614.15 629.22 13.08 o 9 -3 0 606.63 592.54 15.45 o 10 3 0 268.08 271.96 8.96 o 10 -3 0 261.01 261.76 13.29 o 11 3 0 65.44 65.72 7.01 o 11 -3 0 58.36 48.93 6.59 o 0 4 0 1433.16 1344.66 22.66 o 0 -4 0 1407.11 1357.85 27.92 o 1 4 0 1775.51 1727.36 20.91 o 1 -4 0 1789.37 1840.47 25.86 o 2 4 0 1065.64 1085.58 11.95 o 2 -4 0 1053.17 1045.09 18.54 o 3 4 0 816.41 817.84 10.20 o 3 -4 0 818.80 822.47 12.57 o 4 4 0 1272.71 1253.39 15.66 o 4 -4 0 1341.28 1344.76 22.35 o 5 4 0 1556.23 1556.36 21.02 o 5 -4 0 1575.31 1568.41 27.09 o 6 4 0 154.37 165.96 4.12 o 6 -4 0 156.79 162.25 4.53 o 7 4 0 736.92 752.73 12.67 o 7 -4 0 739.37 749.75 17.62 o 8 4 0 0.45 0.10 1.34 < 8 -4 0 0.92 -0.62 1.96 < 9 4 0 51.76 48.62 3.40 o 9 -4 0 54.51 62.53 6.59 o 10 4 0 90.62 91.27 4.53 o 10 -4 0 94.09 92.71 7.93 o 1 5 0 773.68 768.70 8.76 o 1 -5 0 767.13 769.42 13.60 o 2 5 0 801.35 817.22 12.77 o 2 -5 0 829.82 845.55 14.73 o 3 5 0 1707.82 1760.33 23.38 o 3 -5 0 1728.05 1789.48 30.29 o 4 5 0 465.82 466.76 6.39 o 4 -5 0 450.70 462.44 7.93 o 5 5 0 971.43 983.08 12.57 o 5 -5 0 969.20 983.69 15.45 o 6 5 0 381.61 391.46 6.49 o 6 -5 0 371.32 374.36 8.34 o 7 5 0 289.68 296.38 6.28 o 7 -5 0 293.50 295.65 8.55 o 8 5 0 48.03 46.05 2.58 o 8 -5 0 53.86 47.70 3.71 o 9 5 0 462.70 478.40 11.02 o 9 -5 0 476.02 476.24 19.16 o 10 5 0 265.45 287.52 7.93 o 10 -5 0 255.90 248.47 13.91 o 0 6 0 2118.29 2079.26 35.23 o 0 -6 0 2085.84 2140.25 43.58 o 1 6 0 55.51 55.01 1.24 o 1 -6 0 42.11 38.94 2.78 o 2 6 0 1981.59 2004.27 29.36 o 2 -6 0 1995.81 1988.40 33.89 o 3 6 0 43.56 41.52 1.85 o 3 -6 0 49.71 44.81 2.27 o 4 6 0 1327.49 1341.78 18.23 o 4 -6 0 1305.84 1301.60 23.38 o 5 6 0 14.69 13.91 1.34 o 5 -6 0 10.44 9.37 1.34 o 6 6 0 59.42 58.92 2.37 o 6 -6 0 61.20 54.39 2.58 o 7 6 0 1203.89 1239.38 19.99 o 7 -6 0 1209.49 1271.00 19.99 o 8 6 0 87.74 92.51 3.50 o 8 -6 0 86.18 79.63 5.05 o 9 6 0 18.83 16.07 2.47 o 9 -6 0 20.90 17.51 3.09 o 10 6 0 58.51 60.26 7.42 o 10 -6 0 63.50 56.04 7.01 o 1 7 0 297.04 296.48 4.84 o 1 -7 0 283.64 287.83 8.24 o 2 7 0 934.45 925.80 12.57 o 2 -7 0 912.58 904.58 16.59 o 3 7 0 456.50 472.22 8.24 o 3 -7 0 458.86 471.50 9.48 o 4 7 0 44.09 40.69 2.06 o 4 -7 0 46.40 44.30 2.58 o 5 7 0 906.12 924.15 14.83 o 5 -7 0 884.47 908.39 14.83 o 6 7 0 191.47 188.41 4.53 o 6 -7 0 185.20 173.38 4.53 o 7 7 0 244.83 245.59 6.59 o 7 -7 0 239.24 242.50 5.67 o 8 7 0 95.73 96.63 5.36 o 8 -7 0 99.84 105.49 5.56 o 9 7 0 450.08 427.72 19.68 o 9 -7 0 453.63 470.27 13.39 o 0 8 0 1866.36 1882.71 31.32 o 0 -8 0 1774.12 1736.12 55.73 o 1 8 0 441.83 439.46 7.83 o 1 -8 0 480.67 470.99 11.85 o 2 8 0 1331.25 1293.77 23.49 o 2 -8 0 1320.66 1305.00 28.74 o 3 8 0 324.78 335.01 7.93 o 3 -8 0 342.08 342.42 7.52 o 4 8 0 263.47 262.28 6.80 o 4 -8 0 267.52 261.04 6.49 o 5 8 0 51.23 48.01 3.19 o 5 -8 0 49.38 43.88 2.47 o 6 8 0 334.14 327.07 8.34 o 6 -8 0 341.73 349.74 7.11 o 7 8 0 136.53 129.59 6.39 o 7 -8 0 145.55 144.43 5.25 o 8 8 0 9.68 15.76 2.99 o 8 -8 0 7.84 6.70 2.27 < 9 8 0 233.82 224.16 13.29 o 9 -8 0 235.49 249.81 12.88 o 1 9 0 149.63 140.20 3.61 o 1 -9 0 147.80 136.91 5.77 o 2 9 0 1072.51 1072.60 20.29 o 2 -9 0 1084.66 1104.74 25.03 o 3 9 0 268.28 254.14 6.70 o 3 -9 0 263.12 255.07 8.34 o 4 9 0 73.37 68.81 3.71 o 4 -9 0 77.98 73.55 3.61 o 5 9 0 496.29 498.29 11.02 o 5 -9 0 488.02 482.52 10.71 o 6 9 0 414.64 421.85 10.10 o 6 -9 0 424.05 429.88 8.45 o 7 9 0 23.77 22.25 3.40 o 7 -9 0 21.57 21.22 2.68 o 8 9 0 395.35 394.55 12.98 o 8 -9 0 394.62 411.14 10.30 o 0 10 0 166.94 155.04 5.67 o 0 -10 0 184.81 180.07 9.79 o 1 10 0 289.23 289.37 7.31 o 1 -10 0 295.36 295.65 9.37 o 2 10 0 152.40 155.66 5.36 o 2 -10 0 145.59 156.99 6.59 o 3 10 0 1041.12 1052.51 20.29 o 3 -10 0 1073.50 1060.75 24.93 o 4 10 0 116.78 120.63 4.84 o 4 -10 0 115.69 114.45 6.08 o 5 10 0 123.00 124.03 5.05 o 5 -10 0 116.90 117.13 6.18 o 6 10 0 138.35 145.87 7.21 o 6 -10 0 143.20 149.27 5.97 o 7 10 0 170.66 173.48 7.83 o 7 -10 0 158.63 163.38 7.73 o 1 11 0 195.00 196.14 7.73 o 1 -11 0 186.17 176.57 7.31 o 2 11 0 576.15 580.18 12.67 o 2 -11 0 581.11 602.33 15.97 o 3 11 0 395.99 389.50 9.68 o 3 -11 0 391.31 405.26 12.05 o 4 11 0 101.17 102.40 4.74 o 4 -11 0 107.03 105.49 5.97 o 5 11 0 42.98 39.15 3.40 o 5 -11 0 39.44 36.67 4.22 o 6 11 0 8.26 8.34 3.09 < 6 -11 0 7.17 5.56 3.19 < 7 11 0 120.03 108.37 6.70 o 7 -11 0 121.65 131.04 7.21 o 0 12 0 1.42 -2.68 3.19 < 0 -12 0 1.33 -0.72 3.40 < 1 12 0 42.18 41.93 4.33 o 1 -12 0 43.99 39.25 4.22 o 2 12 0 191.23 193.98 8.14 o 2 -12 0 184.08 189.45 7.93 o 3 12 0 197.48 209.74 8.55 o 3 -12 0 191.94 195.32 8.34 o 4 12 0 218.93 226.94 7.21 o 4 -12 0 223.02 233.74 9.17 o 5 12 0 298.18 313.17 8.86 o 5 -12 0 282.11 306.57 11.02 o 1 13 0 181.25 175.13 8.24 o 1 -13 0 182.28 170.90 7.93 o 2 13 0 62.65 64.49 5.46 o 2 -13 0 63.31 57.28 5.25 o 3 13 0 208.24 224.99 9.37 o 3 -13 0 202.12 194.18 8.86 o 4 13 0 39.19 41.72 4.84 o 4 -13 0 42.98 43.88 4.94 o 0 14 0 77.06 65.31 8.24 o 0 -14 0 71.40 66.65 8.34 o 1 14 0 274.81 286.69 11.02 o 1 -14 0 296.06 285.35 10.92 o -11 0 1 1339.10 1316.23 43.47 o -10 0 1 34.75 37.29 3.91 o -9 0 1 757.72 760.46 14.94 o -8 0 1 58.08 60.06 2.99 o -7 0 1 1036.41 1033.97 15.97 o -6 0 1 19.77 15.04 1.24 o -5 0 1 130.37 139.17 2.88 o -4 0 1 209.17 192.33 3.09 o -3 0 1 145.53 170.70 2.47 o -2 0 1 1618.60 1576.55 18.44 o -1 0 1 116.87 103.22 1.85 o 0 0 1 22.85 21.02 1.34 o 1 0 1 996.43 1030.88 13.29 o 2 0 1 225.95 213.86 2.99 o 3 0 1 366.44 386.62 5.56 o 4 0 1 19.82 23.69 1.65 o 5 0 1 45.03 43.27 2.27 o 6 0 1 111.74 109.81 4.53 o 7 0 1 1108.83 1108.86 24.93 o 8 0 1 398.05 394.96 11.13 o 9 0 1 988.47 1014.50 23.90 o 10 0 1 217.80 228.28 8.45 o -11 1 1 155.22 162.66 10.10 o -11 -1 1 148.26 146.59 9.68 o -10 1 1 70.29 65.21 4.02 o -10 -1 1 68.02 69.95 7.21 o -9 1 1 163.98 165.85 5.15 o -9 -1 1 165.96 164.93 5.05 o -8 1 1 3.13 1.44 1.55 < -8 -1 1 4.10 3.19 1.55 < -7 1 1 1943.56 1961.52 29.15 o -7 -1 1 1974.38 1971.61 33.89 o -6 1 1 555.89 581.83 9.48 o -6 -1 1 558.84 580.49 9.27 o -5 1 1 115.53 117.23 2.78 o -5 -1 1 121.08 122.18 2.58 o -4 1 1 5804.09 5698.61 73.35 o -4 -1 1 5832.64 5861.06 81.90 o -3 1 1 1879.05 1861.90 21.74 o -3 -1 1 1899.03 1835.32 26.68 o -2 1 1 855.26 928.68 9.48 o -2 -1 1 823.16 901.90 10.10 o -1 1 1 889.66 941.35 14.22 o -1 -1 1 937.77 988.23 11.54 o 0 1 1 254.09 285.04 4.33 o 0 -1 1 236.07 270.00 4.84 o 1 1 1 1753.90 1754.04 20.91 o 1 -1 1 1785.34 1819.25 19.37 o 2 1 1 4205.61 4071.89 44.09 o 2 -1 1 4200.71 4128.34 44.09 o 3 1 1 108.30 90.96 2.27 o 3 -1 1 116.19 100.65 2.27 o 4 1 1 330.18 307.71 6.39 o 4 -1 1 308.40 296.38 7.73 o 5 1 1 1093.61 1059.51 18.85 o 5 -1 1 1078.61 1036.03 22.87 o 6 1 1 70.79 70.67 3.19 o 6 -1 1 71.34 62.53 3.61 o 7 1 1 350.97 354.58 9.79 o 7 -1 1 357.39 354.68 9.89 o 8 1 1 414.64 415.36 11.33 o 8 -1 1 405.52 393.93 11.23 o 9 1 1 192.64 200.26 7.42 o 9 -1 1 190.67 193.46 7.21 o 10 1 1 93.58 98.69 5.46 o 10 -1 1 93.28 90.45 5.36 o -11 2 1 260.04 248.06 9.17 o -11 -2 1 261.34 256.92 13.08 o -10 2 1 43.16 51.30 3.50 o -10 -2 1 47.77 57.38 6.49 o -9 2 1 1122.49 1152.23 21.22 o -9 -2 1 1097.84 1088.26 26.17 o -8 2 1 195.04 196.86 5.56 o -8 -2 1 193.68 201.50 5.36 o -7 2 1 50.07 48.21 2.27 o -7 -2 1 56.02 54.80 2.58 o -6 2 1 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o -11 -3 1 84.85 82.62 7.93 o -10 3 1 114.13 119.29 4.84 o -10 -3 1 110.36 110.85 8.24 o -9 3 1 244.78 254.86 6.90 o -9 -3 1 245.20 246.21 12.05 o -8 3 1 64.34 58.10 3.19 o -8 -3 1 63.71 56.04 3.61 o -7 3 1 489.99 488.70 8.65 o -7 -3 1 484.05 483.14 11.95 o -6 3 1 537.76 537.53 9.07 o -6 -3 1 522.37 518.58 10.10 o -5 3 1 1214.68 1217.75 16.48 o -5 -3 1 1201.20 1219.08 16.28 o -4 3 1 2028.18 2070.51 24.11 o -4 -3 1 1987.41 1985.52 26.37 o -3 3 1 2600.65 2544.17 30.18 o -3 -3 1 2674.30 2626.38 42.75 o -2 3 1 3086.49 3177.82 41.00 o -2 -3 1 3072.69 3273.93 64.90 o -1 3 1 2834.11 2804.08 39.76 o -1 -3 1 2764.56 2764.52 29.98 o 0 3 1 2106.71 2204.94 24.21 o 0 -3 1 2203.71 2269.53 26.27 o 1 3 1 6058.84 5959.44 68.40 o 1 -3 1 6103.54 5847.77 74.89 o 2 3 1 660.87 700.30 10.82 o 2 -3 1 675.07 715.34 10.71 o 3 3 1 1330.99 1353.00 18.23 o 3 -3 1 1382.03 1411.83 23.49 o 4 3 1 265.08 251.26 4.84 o 4 -3 1 257.64 249.19 5.46 o 5 3 1 390.40 364.98 8.14 o 5 -3 1 417.14 404.13 8.04 o 6 3 1 539.10 527.13 10.82 o 6 -3 1 538.33 517.96 12.88 o 7 3 1 83.80 86.33 3.71 o 7 -3 1 88.28 86.94 4.43 o 8 3 1 176.79 178.32 5.67 o 8 -3 1 178.09 175.95 6.70 o 9 3 1 56.41 49.65 4.02 o 9 -3 1 57.39 60.16 4.53 o 10 3 1 137.19 141.54 6.49 o 10 -3 1 130.06 130.42 9.48 o -11 4 1 92.74 92.61 5.77 o -11 -4 1 90.41 103.32 8.45 o -10 4 1 136.59 133.30 5.05 o -10 -4 1 138.70 125.68 9.07 o -9 4 1 53.86 57.59 3.50 o -9 -4 1 53.21 45.33 5.77 o -8 4 1 143.74 151.02 4.94 o -8 -4 1 140.44 137.01 5.46 o -7 4 1 363.20 371.58 7.21 o -7 -4 1 392.28 399.91 9.99 o -6 4 1 317.39 312.96 5.36 o -6 -4 1 333.74 330.37 7.11 o -5 4 1 394.27 396.71 5.67 o -5 -4 1 409.74 410.72 8.14 o -4 4 1 1574.81 1572.84 18.85 o -4 -4 1 1558.94 1549.45 26.78 o -3 4 1 1387.57 1445.00 21.32 o -3 -4 1 1370.65 1426.87 30.18 o -2 4 1 2977.50 2979.31 38.73 o -2 -4 1 2966.78 3076.56 50.07 o -1 4 1 342.39 359.32 5.87 o -1 -4 1 342.92 361.69 5.77 o 0 4 1 5150.26 5374.11 67.68 o 0 -4 1 5070.05 5269.45 75.72 o 1 4 1 54.44 59.65 1.44 o 1 -4 1 52.47 59.54 2.06 o 2 4 1 3767.17 3857.41 54.60 o 2 -4 1 3688.49 3774.28 54.50 o 3 4 1 641.52 621.59 8.55 o 3 -4 1 600.45 575.44 11.02 o 4 4 1 2034.61 2139.94 31.73 o 4 -4 1 2042.88 2167.34 31.63 o 5 4 1 1139.26 1120.40 17.41 o 5 -4 1 1140.10 1110.09 19.88 o 6 4 1 192.12 202.12 5.46 o 6 -4 1 178.84 183.78 5.05 o 7 4 1 30.94 30.80 2.68 o 7 -4 1 32.28 31.11 3.19 o 8 4 1 401.48 401.14 7.93 o 8 -4 1 386.07 394.14 11.23 o 9 4 1 171.83 181.41 7.21 o 9 -4 1 173.74 183.57 7.31 o 10 4 1 40.17 37.70 3.91 o 10 -4 1 39.81 45.74 6.59 o -10 5 1 3.82 3.09 2.47 < -10 -5 1 4.59 6.49 3.81 < -9 5 1 140.66 145.66 5.25 o -9 -5 1 131.90 121.35 8.65 o -8 5 1 131.87 128.87 3.91 o -8 -5 1 140.39 130.11 8.45 o -7 5 1 119.12 118.26 3.50 o -7 -5 1 114.25 111.88 4.74 o -6 5 1 679.05 687.63 10.20 o -6 -5 1 669.10 679.49 13.19 o -5 5 1 262.43 261.56 4.02 o -5 -5 1 242.56 243.43 5.77 o -4 5 1 455.71 450.38 7.73 o -4 -5 1 445.85 448.12 9.07 o -3 5 1 1165.60 1176.54 17.72 o -3 -5 1 1174.66 1167.58 20.50 o -2 5 1 1366.43 1380.51 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