#------------------------------------------------------------------------------ #$Date: 2020-08-29 08:06:38 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255741 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243559.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_2243559 _cell_angle_alpha 80.038(10) _cell_angle_beta 81.465(10) _cell_angle_gamma 88.987(10) _cell_length_a 4.1538(13) _cell_length_b 6.0008(16) _cell_length_c 11.182(3) _exptl_crystal_F_000 152 _reflns_d_resolution_high ? _cod_data_source_file wm5573IIIsup4.hkl _cod_data_source_block III _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.08 _shelx_f_squared_multiplier 1.000 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 1 0 0 35.35 35.69 2.12 o 2 0 0 4654.98 4623.28 93.96 o 3 0 0 31.21 39.44 7.07 o 4 0 0 502.94 479.42 16.66 o 5 0 0 19.03 27.20 15.47 < -5 1 0 173.95 182.17 33.20 o -4 1 0 18.10 16.80 11.65 < -3 1 0 1433.10 1424.48 39.71 o -2 1 0 21.92 26.24 4.67 o -1 1 0 8056.80 9230.90 423.88 o 0 1 0 11.93 13.99 4.87 < 1 1 0 6911.08 6668.91 150.73 o 2 1 0 202.45 170.77 7.67 o 3 1 0 928.68 899.59 21.40 o 4 1 0 104.19 126.12 10.99 o 5 1 0 88.73 115.76 20.33 o -5 2 0 7.03 4.85 29.96 < -4 2 0 349.81 357.83 23.15 o -3 2 0 2.05 -18.83 13.57 < -2 2 0 1344.22 1235.37 58.80 o -1 2 0 181.51 228.84 19.11 o 0 2 0 2165.41 2477.11 121.76 o 1 2 0 1025.24 1016.18 24.19 o 2 2 0 1013.86 962.09 24.12 o 3 2 0 487.37 489.52 15.20 o 4 2 0 168.82 208.22 16.46 o 5 2 0 85.94 98.98 24.81 o -5 3 0 101.02 119.17 55.01 < -4 3 0 2.03 -14.83 17.20 < -2 3 0 203.50 309.88 28.34 o -1 3 0 749.25 785.73 42.47 o 0 3 0 1415.22 1519.64 58.08 o 1 3 0 630.66 615.95 16.05 o 2 3 0 975.61 929.20 24.07 o 3 3 0 206.87 215.68 13.16 o 4 3 0 223.89 223.58 21.77 o 5 3 0 17.07 21.69 23.22 < -4 4 0 194.36 262.34 30.28 o -3 4 0 95.93 97.99 21.90 o -2 4 0 531.35 474.93 40.16 o -1 4 0 567.61 510.83 31.20 o 0 4 0 490.79 481.12 18.22 o 1 4 0 733.88 708.27 18.58 o 2 4 0 117.96 138.15 9.27 o 3 4 0 296.40 274.82 16.74 o 4 4 0 5.82 6.25 18.61 < 5 4 0 57.67 61.72 23.61 < -4 5 0 29.36 50.77 40.99 < -3 5 0 270.58 285.01 27.42 o -2 5 0 185.15 198.10 20.34 o 0 5 0 361.66 372.01 16.95 o 1 5 0 40.60 49.76 10.72 o 2 5 0 294.02 295.67 15.07 o 3 5 0 3.48 -11.05 13.05 < 4 5 0 105.08 99.51 23.47 o -4 6 0 70.83 44.50 38.59 < -3 6 0 85.80 111.70 23.82 o -2 6 0 114.41 129.74 16.28 o 0 6 0 19.36 40.16 10.53 o 1 6 0 359.59 379.11 22.31 o 2 6 0 9.39 -15.42 26.40 < 3 6 0 181.63 178.50 17.81 o 4 6 0 16.85 17.36 29.17 < -3 7 0 23.35 -2.49 17.31 < -2 7 0 224.36 157.85 23.17 o -1 7 0 11.52 28.16 27.60 < 0 7 0 403.70 527.23 26.98 o 1 7 0 0.41 -12.00 19.39 < 2 7 0 253.82 277.85 35.27 o 3 7 0 8.98 -46.52 38.31 < -1 8 0 269.94 231.97 35.82 o 0 8 0 0.14 31.85 20.03 < 1 8 0 227.18 223.76 29.26 o -1 -8 1 62.07 66.83 26.22 < 0 -8 1 45.32 66.37 21.69 o 1 -8 1 135.83 104.50 33.97 o -2 -7 1 119.19 138.19 28.71 o -1 -7 1 91.86 107.73 24.10 o 0 -7 1 274.49 278.13 31.02 o 1 -7 1 51.15 49.84 29.54 < 2 -7 1 228.49 198.93 32.50 o 3 -7 1 8.59 -1.71 17.85 < -3 -6 1 170.09 135.33 19.42 o -1 -6 1 433.87 407.27 32.87 o 0 -6 1 148.12 178.06 15.69 o 1 -6 1 395.26 423.60 41.36 o 2 -6 1 25.09 11.45 15.57 < 3 -6 1 159.60 142.71 20.35 o 4 -6 1 0.10 11.17 38.50 < -4 -5 1 135.73 128.31 24.70 o -3 -5 1 147.69 181.48 15.80 o -2 -5 1 526.41 520.37 19.52 o -1 -5 1 163.70 200.36 14.75 o 0 -5 1 688.85 754.07 39.70 o 1 -5 1 19.97 72.18 21.23 o 2 -5 1 373.71 306.55 25.71 o 3 -5 1 7.60 3.79 19.02 < 4 -5 1 97.21 101.36 45.24 < -4 -4 1 50.00 38.87 19.00 < -3 -4 1 447.30 423.08 22.34 o -2 -4 1 36.89 44.36 8.36 o -1 -4 1 1293.35 1240.33 30.20 o 0 -4 1 7.34 5.95 6.63 < 1 -4 1 1231.84 1205.23 42.75 o 2 -4 1 66.18 34.53 30.00 < 3 -4 1 404.42 469.48 37.20 o 4 -4 1 46.80 50.95 27.17 < 5 -4 1 47.86 159.60 32.87 o -5 -3 1 9.08 22.06 27.70 < -4 -3 1 259.74 257.73 22.77 o -3 -3 1 0.04 -17.96 8.30 < -2 -3 1 1441.85 1392.71 34.12 o -1 -3 1 107.93 116.29 6.42 o 0 -3 1 3200.74 3466.25 111.29 o 1 -3 1 215.35 274.90 23.17 o 2 -3 1 1444.01 1676.33 84.18 o 3 -3 1 133.31 126.10 19.85 o 4 -3 1 188.13 218.68 16.07 o 5 -3 1 46.04 61.29 58.15 < -5 -2 1 103.51 111.23 23.87 o -4 -2 1 0.63 -11.03 15.01 < -3 -2 1 743.43 714.14 18.90 o -2 -2 1 98.03 108.93 7.03 o -1 -2 1 2527.24 2576.04 59.07 o 0 -2 1 346.95 305.18 11.33 o 1 -2 1 2268.06 2654.34 122.77 o 2 -2 1 336.37 339.92 17.66 o 3 -2 1 420.17 419.22 20.76 o 4 -2 1 197.87 228.12 14.28 o 5 -2 1 22.87 30.83 30.67 < -5 -1 1 0.10 13.52 19.22 < -4 -1 1 225.51 243.49 16.50 o -3 -1 1 60.55 68.77 7.35 o -2 -1 1 550.08 494.78 14.56 o -1 -1 1 534.45 493.88 11.44 o 0 -1 1 235.52 221.43 5.79 o 1 -1 1 1197.43 1616.10 52.87 o 2 -1 1 285.51 260.96 9.24 o 3 -1 1 858.78 902.17 26.99 o 4 -1 1 41.68 39.51 11.65 o 5 -1 1 192.22 125.31 23.02 o -5 0 1 63.08 56.47 17.80 o -4 0 1 51.26 64.86 10.59 o -3 0 1 157.38 155.32 9.14 o -2 0 1 849.02 833.38 18.50 o -1 0 1 63.11 88.09 5.73 o 1 0 1 13.21 22.31 2.02 o 2 0 1 2860.93 2755.99 51.62 o 3 0 1 37.22 47.11 6.20 o 4 0 1 633.05 675.74 19.65 o 5 0 1 1.21 0.78 17.30 < -5 1 1 36.76 27.83 29.10 < -4 1 1 113.61 97.52 24.49 o -3 1 1 549.75 579.81 16.79 o -2 1 1 140.46 132.49 6.60 o -1 1 1 3268.20 3470.57 91.06 o 0 1 1 6.89 14.22 1.68 o 1 1 1 3787.03 3746.95 76.05 o 2 1 1 23.25 21.62 4.35 o 3 1 1 1198.05 1218.98 27.33 o 4 1 1 0.72 -2.88 9.38 < 5 1 1 193.22 221.76 21.33 o -5 2 1 60.01 61.20 48.00 < -4 2 1 233.14 251.96 20.21 o -3 2 1 263.37 290.04 21.63 o -2 2 1 1205.30 1186.26 64.89 o -1 2 1 414.36 503.46 29.63 o 0 2 1 2242.88 2490.40 80.25 o 1 2 1 34.97 43.64 4.03 o 2 2 1 1227.96 1286.88 31.16 o 3 2 1 39.60 47.12 7.18 o 4 2 1 351.21 342.44 22.51 o 5 2 1 26.38 23.22 22.26 < -5 3 1 80.24 91.02 28.36 o -4 3 1 98.83 132.22 18.61 o -3 3 1 490.27 465.82 21.91 o -2 3 1 195.72 232.89 25.57 o -1 3 1 1156.52 1245.34 61.20 o 0 3 1 55.10 78.28 15.36 o 1 3 1 1401.74 1401.57 32.98 o 2 3 1 98.38 113.62 7.85 o 3 3 1 602.68 572.39 17.13 o 4 3 1 83.81 92.86 18.64 o 5 3 1 103.00 128.43 24.85 o -5 4 1 13.42 43.20 54.09 < -4 4 1 223.01 254.63 28.55 o -3 4 1 25.17 4.71 26.86 < -2 4 1 917.28 836.92 36.86 o -1 4 1 3.52 27.14 11.54 < 0 4 1 1694.87 1757.10 57.38 o 1 4 1 28.90 38.65 6.24 o 2 4 1 1041.73 1029.26 26.85 o 3 4 1 78.61 85.06 11.60 o 4 4 1 198.77 194.54 22.54 o 5 4 1 26.78 54.65 32.13 < -4 5 1 0.41 -13.85 37.85 < -3 5 1 493.16 454.25 47.17 o -2 5 1 1.97 -3.83 13.15 < -1 5 1 1280.67 1408.91 69.60 o 0 5 1 12.35 4.02 7.21 < 1 5 1 1089.09 1053.71 37.92 o 2 5 1 36.40 33.14 9.93 o 3 5 1 262.90 281.05 18.32 o 4 5 1 33.72 26.22 21.63 < -4 6 1 153.87 53.81 38.31 < -2 6 1 497.92 451.90 26.58 o 0 6 1 588.37 664.72 27.00 o 1 6 1 78.05 106.99 13.19 o 2 6 1 208.99 208.99 23.73 o 3 6 1 71.60 50.21 13.86 o 4 6 1 20.38 33.10 22.54 < -3 7 1 117.47 11.54 25.11 < -2 7 1 64.19 50.63 15.83 o 0 7 1 192.68 210.74 25.11 o 1 7 1 115.85 125.82 20.77 o 2 7 1 186.37 171.32 25.11 o 3 7 1 21.95 6.19 20.27 < -1 8 1 178.98 146.21 31.94 o 0 8 1 51.99 89.35 20.40 o 1 8 1 241.32 262.99 34.90 o 0 -8 2 119.41 105.05 27.70 o -2 -7 2 1.84 4.43 26.40 < 0 -7 2 38.89 32.77 19.76 < 1 -7 2 202.87 195.97 34.34 o 2 -7 2 82.77 79.48 32.03 < -3 -6 2 27.78 22.11 21.66 < -2 -6 2 273.94 278.87 34.62 o -1 -6 2 151.92 175.80 16.88 o 0 -6 2 514.61 534.14 25.06 o 1 -6 2 255.19 269.82 39.51 o 2 -6 2 293.51 263.83 23.72 o 3 -6 2 152.88 96.74 21.09 o -4 -5 2 37.80 31.85 35.08 < -3 -5 2 217.88 229.30 30.19 o -2 -5 2 224.72 252.51 13.70 o -1 -5 2 649.96 610.94 27.16 o 0 -5 2 496.53 433.76 28.80 o 1 -5 2 590.13 532.53 40.34 o 2 -5 2 402.10 351.60 30.09 o 3 -5 2 135.94 148.02 24.67 o 4 -5 2 139.82 126.97 27.74 o -4 -4 2 109.96 103.48 19.89 o -3 -4 2 173.88 175.94 19.72 o -2 -4 2 339.96 327.05 14.72 o -1 -4 2 657.08 646.58 18.20 o 0 -4 2 399.23 375.42 16.65 o 1 -4 2 1010.90 1051.13 55.38 o 2 -4 2 118.17 69.51 32.40 < 3 -4 2 510.13 668.78 48.64 o 4 -4 2 9.33 23.03 13.23 < -5 -3 2 44.28 23.08 24.74 < -4 -3 2 104.88 91.32 19.21 o -3 -3 2 127.28 154.85 11.04 o -2 -3 2 741.66 668.73 19.34 o 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416.48 399.57 14.41 o 4 3 2 3.82 7.48 17.11 < 5 3 2 111.60 121.57 23.74 o -5 4 2 46.27 17.82 49.66 < -4 4 2 83.59 141.66 17.59 o -3 4 2 208.88 228.01 41.27 o -2 4 2 612.80 597.15 40.16 o -1 4 2 270.21 372.28 27.51 o 0 4 2 1565.75 1734.25 56.85 o 1 4 2 45.89 44.36 6.03 o 2 4 2 1065.60 1062.54 24.71 o 3 4 2 0.35 11.24 9.14 < 4 4 2 303.83 288.65 25.36 o -4 5 2 33.20 42.74 39.51 < -3 5 2 313.24 336.55 44.13 o -2 5 2 48.20 59.35 18.28 o 0 5 2 11.50 9.60 7.04 < 1 5 2 1673.20 1678.69 56.89 o 2 5 2 0.04 -10.09 9.13 < 3 5 2 620.10 611.58 25.28 o 4 5 2 1.60 2.72 20.30 < -4 6 2 105.35 61.57 37.85 < -3 6 2 15.18 11.54 23.91 < -2 6 2 569.38 459.10 27.16 o -1 6 2 6.53 19.02 19.57 < 0 6 2 1081.50 1215.43 42.43 o 1 6 2 0.45 19.57 10.82 < 2 6 2 648.20 623.08 40.44 o 3 6 2 7.03 -12.77 13.04 < 4 6 2 144.10 150.33 27.20 o -3 7 2 150.60 50.95 23.63 < -2 7 2 2.85 0.14 15.24 < 0 7 2 7.10 41.22 10.57 o 1 7 2 340.07 360.65 30.28 o 2 7 2 36.10 36.00 20.31 < 3 7 2 131.55 126.70 21.19 o 0 8 2 140.84 287.59 21.28 o 1 8 2 64.83 87.97 21.42 o -2 -7 3 45.02 56.49 29.08 < -1 -7 3 164.98 166.25 27.51 o 0 -7 3 24.99 20.68 23.35 < 1 -7 3 198.89 151.85 35.27 o 2 -7 3 1.02 15.51 35.27 < -3 -6 3 13.20 6.60 21.99 < -2 -6 3 162.09 189.14 30.10 o -1 -6 3 0.85 31.07 15.72 < 0 -6 3 379.10 382.11 22.49 o 1 -6 3 32.90 57.87 31.76 < 2 -6 3 311.27 252.09 27.74 o 3 -6 3 35.96 27.51 20.92 < -4 -5 3 3.87 16.80 25.07 < -3 -5 3 138.56 151.75 21.42 o -2 -5 3 8.76 4.89 12.56 < -1 -5 3 539.31 523.62 25.96 o 0 -5 3 126.49 150.00 12.60 o 1 -5 3 679.97 653.55 45.42 o 2 -5 3 164.30 120.00 32.77 o 4 -5 3 72.25 79.43 28.75 < -4 -4 3 97.34 81.69 20.33 o -3 -4 3 0.42 1.80 21.10 < -2 -4 3 489.27 475.85 18.52 o -1 -4 3 71.48 73.61 9.23 o 0 -4 3 804.18 823.21 42.37 o 1 -4 3 272.78 326.86 32.13 o 2 -4 3 435.64 425.08 43.85 o 3 -4 3 249.26 312.10 45.33 o 4 -4 3 88.43 109.85 16.17 o 5 -4 3 80.00 76.71 46.89 < -5 -3 3 49.13 29.96 29.90 < -4 -3 3 0.04 3.05 18.73 < -3 -3 3 289.44 322.24 16.07 o -2 -3 3 20.21 24.28 7.83 o -1 -3 3 530.36 506.87 15.10 o 0 -3 3 285.68 258.05 13.47 o 1 -3 3 355.35 349.11 29.54 o 2 -3 3 572.11 639.05 49.66 o 3 -3 3 131.70 160.80 16.46 o 4 -3 3 301.21 314.04 18.78 o 5 -3 3 17.20 16.80 27.42 < -5 -2 3 2.82 -8.72 29.90 < -4 -2 3 148.54 189.74 17.76 o -3 -2 3 64.47 74.52 13.37 o -2 -2 3 382.68 362.83 12.38 o -1 -2 3 459.74 401.27 11.03 o 0 -2 3 422.39 398.90 11.04 o 1 -2 3 1114.49 1300.69 35.97 o 2 -2 3 256.97 256.15 15.42 o 3 -2 3 687.08 613.24 23.36 o 4 -2 3 50.27 51.12 11.42 o 5 -2 3 167.24 222.69 24.16 o -5 -1 3 69.19 75.86 20.10 o -4 -1 3 114.11 119.47 13.87 o -3 -1 3 390.32 391.62 13.91 o -2 -1 3 845.30 761.92 18.34 o -1 -1 3 979.85 937.40 18.67 o 0 -1 3 1582.01 1486.01 28.13 o 1 -1 3 988.27 997.75 21.53 o 2 -1 3 989.87 980.58 24.58 o 3 -1 3 161.19 190.62 11.59 o 4 -1 3 310.20 334.27 18.05 o 5 -1 3 5.08 55.16 22.84 < -5 0 3 70.07 38.04 29.98 < -4 0 3 225.90 249.60 17.37 o -3 0 3 614.03 598.67 17.85 o -2 0 3 1066.18 977.64 24.89 o -1 0 3 1966.33 1770.07 33.53 o 0 0 3 1459.04 1612.87 26.41 o 1 0 3 1083.70 1019.34 19.61 o 2 0 3 353.75 382.65 9.64 o 3 0 3 514.93 506.44 14.67 o 4 0 3 1.68 10.08 8.28 < 5 0 3 102.69 97.39 20.38 o -5 1 3 70.89 64.57 28.60 < -4 1 3 243.48 254.43 15.65 o -3 1 3 311.85 298.25 15.30 o -2 1 3 1280.46 1264.35 27.65 o -1 1 3 595.09 592.24 12.73 o 0 1 3 2490.50 2340.59 40.48 o 1 1 3 158.61 166.79 4.93 o 2 1 3 1425.33 1404.21 27.43 o 3 1 3 5.50 6.26 6.13 < 4 1 3 324.39 315.77 15.07 o 5 1 3 15.33 35.91 33.05 < -5 2 3 70.01 62.27 27.66 < -4 2 3 52.51 32.59 20.95 < -3 2 3 603.02 590.13 23.28 o -2 2 3 27.37 33.21 7.69 o -1 2 3 2691.99 2814.20 64.81 o 0 2 3 10.62 10.44 2.90 o 1 2 3 3904.26 4020.14 74.72 o 2 2 3 38.67 27.46 4.92 o 3 2 3 1028.37 1024.87 24.20 o 4 2 3 46.10 60.26 12.32 o 5 2 3 105.83 108.42 22.99 o -5 3 3 8.85 43.11 29.73 < -4 3 3 209.62 210.84 24.37 o -3 3 3 1.79 19.20 11.03 < -2 3 3 1244.12 1221.57 43.82 o -1 3 3 12.14 27.46 10.65 < 0 3 3 3061.67 3564.07 81.53 o 1 3 3 35.96 52.76 4.78 o 2 3 3 1650.73 1633.72 35.14 o 3 3 3 100.89 118.62 8.89 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