#------------------------------------------------------------------------------ #$Date: 2020-05-30 08:06:20 +0300 (Sat, 30 May 2020) $ #$Revision: 252485 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/34/2243417.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_2243417 _cell_angle_alpha 90.000 _cell_angle_beta 106.872 _cell_angle_gamma 90.000 _cell_length_a 9.3000 _cell_length_b 7.9798 _cell_length_c 13.2586 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7480 _cod_data_source_file wm5546Isup2.hkl _cod_data_source_block I _shelx_title ' kc3_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2 0 0 20801.52 19604.18 234.20 o 3 0 0 2643.56 2614.24 22.13 o 4 0 0 30718.11 30933.25 328.60 o 5 0 0 11900.38 12390.79 111.40 o 6 0 0 777.60 811.00 8.73 o 7 0 0 5043.25 4936.71 47.92 o 8 0 0 5863.92 5944.46 57.58 o 9 0 0 5559.11 5703.85 55.62 o 10 0 0 575.36 551.68 7.16 o 11 0 0 275.62 281.66 5.47 o 1 1 0 14864.98 14557.18 162.08 o 2 1 0 27659.05 27200.28 235.55 o 3 1 0 11959.92 11921.60 87.60 o 4 1 0 2094.73 2112.82 14.92 o 5 1 0 1110.15 1034.94 8.48 o 6 1 0 6037.02 6154.22 47.52 o 7 1 0 268.47 263.48 2.50 o 8 1 0 66.41 68.24 1.37 o 9 1 0 2923.86 3003.20 20.43 o 10 1 0 2901.89 2995.76 22.53 o 11 1 0 2215.27 2309.55 18.79 o 0 2 0 28175.46 27427.94 396.95 o 1 2 0 32657.94 31904.69 372.07 o 2 2 0 2868.58 2910.32 18.74 o 3 2 0 9024.26 9507.12 63.66 o 4 2 0 9417.33 9512.34 66.88 o 5 2 0 7276.28 7555.87 48.18 o 6 2 0 320.81 338.78 3.17 o 7 2 0 1018.32 1022.39 7.20 o 8 2 0 3106.35 3066.01 22.69 o 9 2 0 1914.33 1924.54 14.86 o 10 2 0 129.48 122.27 2.37 o 11 2 0 307.63 323.70 5.01 o 1 3 0 1455.80 1364.28 12.76 o 2 3 0 1808.28 1809.76 13.19 o 3 3 0 3263.75 3448.34 23.17 o 4 3 0 35.11 45.28 0.85 o 5 3 0 58.78 64.19 1.13 o 6 3 0 35.21 41.78 1.11 o 7 3 0 210.61 185.34 2.12 o 8 3 0 628.08 577.65 5.26 o 9 3 0 181.94 189.98 2.89 o 10 3 0 647.15 613.09 7.28 o 11 3 0 367.32 371.88 5.61 o 0 4 0 486.58 500.01 5.54 o 1 4 0 2477.77 2634.51 19.71 o 2 4 0 15.70 13.94 0.60 o 3 4 0 260.86 243.18 2.23 o 4 4 0 740.26 718.41 8.68 o 5 4 0 113.02 105.22 1.48 o 6 4 0 302.10 291.72 2.79 o 7 4 0 27.67 29.28 1.13 o 8 4 0 19.95 20.02 1.51 o 9 4 0 2.45 5.31 1.17 o 10 4 0 60.31 83.66 2.69 o 11 4 0 0.84 7.00 2.42 o 1 5 0 1298.48 1284.84 10.00 o 2 5 0 2892.02 2897.33 22.84 o 3 5 0 377.70 375.08 3.11 o 4 5 0 39.24 32.78 0.90 o 5 5 0 709.44 729.18 6.72 o 6 5 0 3338.14 3326.22 24.67 o 7 5 0 835.22 856.37 7.15 o 8 5 0 354.63 345.87 3.76 o 9 5 0 0.21 2.05 1.00 o 10 5 0 94.22 92.78 2.96 o 0 6 0 5143.86 5212.91 55.33 o 1 6 0 3021.95 3052.53 21.33 o 2 6 0 0.48 1.92 0.52 o 3 6 0 3666.26 3704.80 26.71 o 4 6 0 3873.66 3922.38 27.66 o 5 6 0 5574.00 5716.37 41.70 o 6 6 0 395.58 377.05 4.17 o 7 6 0 249.57 251.43 3.41 o 8 6 0 881.11 876.53 8.74 o 9 6 0 1065.40 1095.77 15.69 o 1 7 0 3261.31 3268.14 22.16 o 2 7 0 3349.19 3380.29 23.72 o 3 7 0 6122.19 6162.47 42.56 o 4 7 0 83.43 81.99 1.65 o 5 7 0 613.71 603.69 6.70 o 6 7 0 2393.73 2407.31 22.76 o 7 7 0 1877.60 1895.59 18.34 o 8 7 0 181.52 179.88 3.44 o 0 8 0 5567.08 5710.44 60.48 o 1 8 0 3700.97 3680.53 25.99 o 2 8 0 271.48 239.93 2.70 o 3 8 0 1230.41 1209.02 9.89 o 4 8 0 2971.20 2996.96 25.06 o 5 8 0 1687.51 1691.51 15.77 o 6 8 0 71.49 72.13 2.44 o 7 8 0 268.87 269.04 4.54 o 1 9 0 888.48 882.36 8.68 o 2 9 0 2168.85 2151.73 17.34 o 3 9 0 1022.64 1016.32 8.67 o 4 9 0 73.85 66.03 1.94 o 5 9 0 308.64 290.71 3.98 o 6 9 0 933.85 954.81 9.43 o 0 10 0 674.62 626.54 9.72 o 1 10 0 418.85 421.19 5.16 o 2 10 0 18.20 16.14 1.17 o 3 10 0 180.54 179.74 3.31 o 4 10 0 464.98 470.51 5.54 o -12 1 1 542.63 576.87 8.11 o -11 1 1 71.97 68.03 2.22 o -10 1 1 73.99 78.47 1.95 o -9 1 1 0.84 5.12 1.12 o -8 1 1 4275.52 4216.95 28.28 o -7 1 1 1039.97 1073.63 8.52 o -6 1 1 2238.38 2209.73 15.63 o -5 1 1 178.09 164.27 1.59 o -4 1 1 901.35 928.55 6.61 o -3 1 1 4679.96 4567.93 28.60 o -2 1 1 2046.80 2040.54 20.47 o -1 1 1 947.79 922.40 10.25 o 1 1 1 5442.59 5284.24 45.76 o 2 1 1 5819.67 5778.00 40.35 o 3 1 1 4216.67 4324.41 34.01 o 4 1 1 1969.43 2000.05 15.06 o 5 1 1 442.18 403.63 3.80 o 6 1 1 153.62 190.74 2.19 o 7 1 1 1178.66 1136.49 8.83 o 8 1 1 352.26 336.34 3.37 o 9 1 1 208.17 208.77 2.52 o 10 1 1 100.81 94.97 2.28 o 11 1 1 8.88 13.10 1.43 o -11 2 1 404.08 377.48 4.54 o -10 2 1 1919.10 1931.48 15.05 o -9 2 1 2532.16 2536.46 19.16 o -8 2 1 784.34 765.38 6.50 o -7 2 1 667.94 626.96 6.08 o -6 2 1 5975.75 5990.43 41.18 o -5 2 1 6022.79 6048.99 40.77 o -4 2 1 5200.08 5370.21 35.92 o -3 2 1 642.19 701.74 7.67 o -2 2 1 12016.50 12079.23 78.20 o -1 2 1 10353.28 10432.76 64.37 o 0 2 1 3552.68 3668.27 22.67 o 1 2 1 2000.54 2052.50 15.08 o 2 2 1 13965.94 13814.72 108.70 o 3 2 1 22414.32 22747.21 179.67 o 4 2 1 6592.73 6861.83 45.69 o 5 2 1 623.91 648.66 5.97 o 6 2 1 724.46 695.87 4.92 o 7 2 1 1927.90 1914.77 13.22 o 8 2 1 1782.58 1796.74 12.58 o 9 2 1 0.54 2.10 0.81 o 10 2 1 449.03 475.49 5.79 o 11 2 1 697.29 721.02 8.15 o -11 3 1 2065.03 2153.85 19.66 o -10 3 1 173.91 176.29 3.28 o -9 3 1 412.16 399.18 4.16 o -8 3 1 5598.84 5550.02 39.51 o -7 3 1 9500.19 9675.41 80.30 o -6 3 1 4775.58 4818.99 32.01 o -5 3 1 28.40 33.87 0.90 o -4 3 1 6932.07 6949.55 46.64 o -3 3 1 16815.01 17834.23 140.04 o -2 3 1 11917.84 12400.32 96.55 o -1 3 1 3.99 1.44 0.40 o 0 3 1 7795.35 7560.80 49.80 o 1 3 1 21160.10 21608.10 197.01 o 2 3 1 17211.92 17222.95 127.14 o 3 3 1 248.86 244.37 2.15 o 4 3 1 560.14 519.24 4.15 o 5 3 1 6808.05 6959.56 51.75 o 6 3 1 3957.54 3948.16 27.54 o 7 3 1 969.70 917.29 7.43 o 8 3 1 452.38 400.27 5.21 o 9 3 1 733.62 759.50 7.52 o 10 3 1 733.42 747.79 8.06 o 11 3 1 103.51 102.01 3.10 o -11 4 1 938.76 930.27 10.41 o -10 4 1 3571.98 3623.71 31.56 o -9 4 1 3811.79 3904.01 32.02 o -8 4 1 2035.79 1969.46 16.72 o -7 4 1 606.22 579.00 5.20 o -6 4 1 5209.41 5296.59 36.53 o -5 4 1 7456.66 7651.46 51.20 o -4 4 1 2648.40 2646.79 18.80 o -3 4 1 1373.98 1409.41 12.31 o -2 4 1 17119.83 17505.21 119.46 o -1 4 1 21667.44 22363.40 152.21 o 0 4 1 3752.43 3819.44 24.46 o 1 4 1 11.33 29.60 0.63 o 2 4 1 13727.57 13771.58 98.25 o 3 4 1 17103.90 17408.36 126.43 o 4 4 1 7324.74 7520.51 55.03 o 5 4 1 464.00 452.68 3.84 o 6 4 1 1468.33 1367.89 9.81 o 7 4 1 3798.66 3877.94 29.58 o 8 4 1 2130.25 2117.46 16.84 o 9 4 1 70.00 64.56 2.04 o 10 4 1 323.99 321.69 5.60 o -10 5 1 203.63 204.57 3.79 o -9 5 1 729.96 670.11 10.23 o -8 5 1 2810.99 2832.60 23.47 o -7 5 1 6677.02 6740.91 45.24 o -6 5 1 2820.16 2854.77 20.87 o -5 5 1 103.38 92.48 1.41 o -4 5 1 2132.60 2123.88 15.87 o -3 5 1 4662.07 4753.76 32.56 o -2 5 1 2413.72 2456.23 17.06 o -1 5 1 649.64 635.37 5.10 o 0 5 1 5929.52 6089.09 37.89 o 1 5 1 12186.75 12324.37 83.55 o 2 5 1 5991.17 6068.16 43.03 o 3 5 1 329.95 330.72 2.83 o 4 5 1 1097.21 1057.89 8.35 o 5 5 1 4679.64 4747.91 36.33 o 6 5 1 2645.33 2637.90 19.01 o 7 5 1 408.21 400.17 4.17 o 8 5 1 12.31 16.33 1.68 o 9 5 1 584.02 579.01 6.94 o 10 5 1 542.60 557.10 6.95 o -10 6 1 1343.39 1340.29 33.98 o -9 6 1 1599.77 1624.96 17.19 o -8 6 1 360.95 361.31 4.79 o -7 6 1 49.06 45.46 1.59 o -6 6 1 672.70 647.84 6.64 o -5 6 1 4653.30 4597.37 45.39 o -4 6 1 103.35 97.97 1.65 o -3 6 1 70.58 75.54 1.23 o -2 6 1 958.12 975.90 7.60 o -1 6 1 2400.55 2399.46 16.81 o 0 6 1 703.45 727.88 5.21 o 1 6 1 2452.81 2428.33 17.77 o 2 6 1 6437.12 6436.56 45.96 o 3 6 1 4401.23 4444.83 30.78 o 4 6 1 7167.50 7319.10 52.99 o 5 6 1 226.98 232.88 2.99 o 6 6 1 0.62 3.02 0.73 o 7 6 1 658.25 609.56 6.40 o 8 6 1 99.55 96.38 2.47 o 9 6 1 0.38 1.31 1.22 o -9 7 1 95.97 99.54 3.24 o -8 7 1 332.90 308.33 4.53 o -7 7 1 472.73 456.17 5.67 o -6 7 1 621.42 604.86 6.89 o -5 7 1 491.12 479.25 4.77 o -4 7 1 20.99 23.04 1.26 o -3 7 1 684.71 658.73 5.42 o -2 7 1 168.09 174.43 2.14 o -1 7 1 630.22 614.83 5.08 o 0 7 1 1655.38 1633.31 11.95 o 1 7 1 1559.02 1519.77 10.79 o 2 7 1 71.19 71.73 1.37 o 3 7 1 217.70 219.18 2.38 o 4 7 1 157.86 152.30 2.20 o 5 7 1 209.60 200.51 3.16 o 6 7 1 203.18 193.23 3.21 o 7 7 1 42.43 49.11 2.21 o 8 7 1 0.15 3.76 1.06 o -8 8 1 90.46 104.03 3.39 o -7 8 1 14.39 16.43 1.28 o -6 8 1 47.39 50.69 1.97 o -5 8 1 192.31 178.84 2.92 o -4 8 1 1.82 2.82 0.86 o -3 8 1 0.66 2.48 0.71 o -2 8 1 17.99 20.30 0.98 o -1 8 1 175.71 165.83 2.30 o 0 8 1 557.51 515.55 4.78 o 1 8 1 115.80 113.41 1.89 o 2 8 1 276.49 244.65 2.97 o 3 8 1 140.11 125.54 2.03 o 4 8 1 65.67 66.29 1.91 o 5 8 1 124.07 124.22 2.41 o 6 8 1 131.57 120.71 2.53 o 7 8 1 210.74 218.54 3.78 o -6 9 1 87.16 90.84 2.51 o -5 9 1 172.85 174.55 3.11 o -4 9 1 1432.75 1444.71 13.10 o -3 9 1 1572.70 1606.53 12.87 o -2 9 1 1208.06 1215.76 10.99 o -1 9 1 543.74 497.32 5.31 o 0 9 1 195.89 174.55 2.82 o 1 9 1 441.62 421.75 4.90 o 2 9 1 266.71 253.09 3.29 o 3 9 1 110.14 106.73 2.14 o 4 9 1 97.98 104.91 2.34 o 5 9 1 370.81 386.56 4.75 o 6 9 1 177.79 179.64 3.13 o -4 10 1 267.53 256.17 3.61 o -3 10 1 14.13 17.50 1.18 o -2 10 1 673.18 689.13 10.46 o -1 10 1 1584.82 1597.25 14.74 o 0 10 1 788.92 778.68 8.08 o 1 10 1 106.10 107.82 2.42 o 2 10 1 209.01 200.10 3.46 o 3 10 1 291.36 273.13 4.04 o -12 0 2 262.11 256.30 5.93 o -11 0 2 2125.87 2112.02 28.57 o -10 0 2 1761.00 1761.95 20.66 o -9 0 2 169.78 170.84 3.36 o -8 0 2 5316.09 5281.83 51.29 o -7 0 2 7392.91 7461.69 71.62 o -6 0 2 22950.45 22494.53 202.37 o -5 0 2 11728.50 11343.46 112.11 o -4 0 2 2019.05 2101.66 19.39 o -3 0 2 4131.37 4131.40 35.61 o -2 0 2 3874.69 4102.95 41.49 o -1 0 2 24319.40 21570.43 312.16 o 0 0 2 2805.53 2700.99 66.44 o 1 0 2 8317.01 8121.17 87.84 o 2 0 2 5467.69 5286.01 82.45 o 3 0 2 676.48 532.46 10.59 o 4 0 2 478.55 467.02 6.36 o 5 0 2 8163.43 8360.65 133.86 o 6 0 2 10954.31 11279.71 143.12 o 7 0 2 5937.54 6125.65 64.67 o 8 0 2 708.21 687.01 8.08 o 9 0 2 106.46 112.32 3.11 o 10 0 2 463.26 420.41 13.15 o 11 0 2 1270.90 1362.84 22.92 o -12 1 2 813.95 867.60 9.28 o -11 1 2 31.59 36.05 1.79 o -10 1 2 732.77 695.77 6.31 o -9 1 2 5624.98 5723.92 38.23 o -8 1 2 3563.12 3537.45 25.88 o -7 1 2 2111.84 2118.11 15.16 o -6 1 2 1732.30 1696.09 14.07 o -5 1 2 13945.45 13987.11 93.05 o -4 1 2 24499.54 23864.68 153.12 o -3 1 2 14293.30 14011.13 94.35 o -2 1 2 1285.84 1403.94 8.86 o -1 1 2 244.70 200.77 2.82 o 0 1 2 13893.91 13402.75 270.67 o 1 1 2 134.03 130.80 1.83 o 2 1 2 364.17 317.34 2.59 o 3 1 2 10516.55 10111.13 75.40 o 4 1 2 12241.17 11452.56 78.14 o 5 1 2 12186.17 11987.75 96.44 o 6 1 2 849.03 791.54 6.62 o 7 1 2 92.00 107.32 1.85 o 8 1 2 1844.89 1896.09 14.90 o 9 1 2 1941.41 1996.48 15.05 o 10 1 2 404.04 389.58 4.52 o 11 1 2 19.23 19.48 1.50 o -12 2 2 176.30 169.36 4.97 o -11 2 2 639.32 623.83 7.08 o -10 2 2 629.88 620.68 5.82 o -9 2 2 3.03 7.70 1.01 o -8 2 2 1613.41 1540.06 12.40 o -7 2 2 7579.45 7529.38 51.66 o -6 2 2 9565.97 9730.35 73.72 o -5 2 2 987.59 855.14 7.18 o -4 2 2 1750.82 1777.00 11.61 o -3 2 2 8389.52 8628.29 54.03 o -2 2 2 3361.28 3388.31 20.38 o -1 2 2 214.46 179.16 1.94 o 0 2 2 1836.76 1979.25 14.34 o 1 2 2 5246.93 5232.62 35.13 o 2 2 2 5940.33 6025.12 64.95 o 3 2 2 2316.84 2340.52 16.22 o 4 2 2 474.23 497.39 4.22 o 5 2 2 2342.78 2380.37 16.83 o 6 2 2 5498.56 5530.20 46.78 o 7 2 2 1632.17 1596.96 11.55 o 8 2 2 946.01 935.10 7.35 o 9 2 2 66.52 75.61 2.00 o 10 2 2 500.71 517.16 5.92 o 11 2 2 182.04 169.07 3.66 o -11 3 2 33.88 39.70 1.87 o -10 3 2 156.42 134.82 2.52 o -9 3 2 536.99 509.83 4.82 o -8 3 2 1022.97 992.95 7.81 o -7 3 2 216.30 204.90 2.55 o -6 3 2 78.17 74.57 1.35 o -5 3 2 620.61 589.48 4.31 o -4 3 2 1396.97 1382.42 9.88 o -3 3 2 1532.15 1493.36 10.61 o -2 3 2 39.43 13.07 0.61 o -1 3 2 118.57 131.96 1.28 o 0 3 2 58.15 51.21 0.64 o 1 3 2 288.56 332.05 3.54 o 2 3 2 0.20 1.93 0.66 o 3 3 2 2049.61 2108.20 14.92 o 4 3 2 567.18 511.29 4.10 o 5 3 2 992.04 934.31 6.74 o 6 3 2 554.39 504.27 4.24 o 7 3 2 71.82 74.33 2.18 o 8 3 2 58.38 64.01 1.94 o 9 3 2 265.50 246.99 3.29 o 10 3 2 88.90 85.18 3.38 o -11 4 2 82.52 83.34 3.01 o -10 4 2 151.78 153.86 2.84 o -9 4 2 513.71 491.73 6.10 o -8 4 2 236.40 245.88 3.04 o -7 4 2 559.87 541.75 4.70 o -6 4 2 25.11 27.89 1.07 o -5 4 2 4.38 9.18 0.96 o -4 4 2 18.06 22.25 0.86 o -3 4 2 0.93 6.40 0.68 o -2 4 2 0.23 0.40 0.55 o -1 4 2 1624.31 1743.96 12.02 o 0 4 2 59.47 50.01 1.24 o 1 4 2 583.88 629.15 4.29 o 2 4 2 21.70 22.50 0.74 o 3 4 2 101.84 110.50 1.49 o 4 4 2 350.15 330.70 2.93 o 5 4 2 191.96 177.80 2.11 o 6 4 2 147.07 145.97 2.21 o 7 4 2 354.89 320.82 3.74 o 8 4 2 119.49 116.13 2.19 o 9 4 2 80.97 74.96 2.24 o 10 4 2 134.81 144.66 4.88 o -10 5 2 114.70 115.69 2.71 o -9 5 2 976.09 933.84 8.95 o -8 5 2 328.12 343.10 4.08 o -7 5 2 1015.33 956.24 8.42 o -6 5 2 88.45 80.43 1.55 o -5 5 2 640.43 635.53 5.84 o -4 5 2 845.12 835.36 6.25 o -3 5 2 117.89 106.58 1.91 o -2 5 2 1305.74 1384.40 10.36 o -1 5 2 2109.09 2103.00 18.85 o 0 5 2 9082.97 9245.04 138.39 o 1 5 2 3222.28 3356.42 21.82 o 2 5 2 594.92 584.81 4.46 o 3 5 2 334.70 330.14 2.98 o 4 5 2 8.28 14.08 0.90 o 5 5 2 1169.73 1147.87 10.02 o 6 5 2 135.98 123.63 2.04 o 7 5 2 837.58 813.39 7.23 o 8 5 2 420.81 415.83 4.93 o 9 5 2 552.55 554.41 6.80 o 10 5 2 66.49 63.14 4.79 o -10 6 2 1202.57 1228.33 13.70 o -9 6 2 394.21 382.09 5.23 o -8 6 2 3.52 6.18 1.26 o -7 6 2 797.52 760.39 7.19 o -6 6 2 2992.30 3030.27 24.89 o -5 6 2 514.71 478.70 4.63 o -4 6 2 194.94 168.17 2.12 o -3 6 2 2583.04 2541.65 18.02 o -2 6 2 1997.14 2042.33 15.73 o -1 6 2 2409.40 2406.17 18.38 o 0 6 2 183.84 176.21 1.92 o 1 6 2 1079.25 1034.54 10.23 o 2 6 2 2320.67 2301.12 16.41 o 3 6 2 1086.17 1070.82 8.49 o 4 6 2 196.94 196.56 2.30 o 5 6 2 211.61 210.65 2.59 o 6 6 2 1317.53 1293.51 13.64 o 7 6 2 290.67 292.86 4.17 o 8 6 2 27.62 25.57 1.52 o 9 6 2 398.70 393.56 5.90 o -9 7 2 1598.39 1692.14 16.86 o -8 7 2 2198.47 2247.05 21.44 o -7 7 2 174.49 168.46 3.08 o -6 7 2 266.51 254.68 3.32 o -5 7 2 3037.54 3043.14 23.82 o -4 7 2 4507.27 4607.92 37.65 o -3 7 2 1958.86 1924.30 14.01 o -2 7 2 19.92 22.70 0.94 o -1 7 2 3615.28 3696.11 25.85 o 0 7 2 4332.85 4468.18 30.01 o 1 7 2 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