#------------------------------------------------------------------------------ #$Date: 2018-12-15 05:31:49 +0200 (Sat, 15 Dec 2018) $ #$Revision: 212612 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021423.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_2021423 _cell_angle_alpha 90.000 _cell_angle_beta 100.123 _cell_angle_gamma 90.000 _cell_length_a 14.9367 _cell_length_b 15.7910 _cell_length_c 33.5896 _exptl_crystal_F_000 3440.00 _reflns_d_resolution_high 0.7482 _cod_data_source_file yp3171IAM_shelxsup2.hkl _cod_data_source_block IAM_shelx _shelx_title ' PYMT35OH_0m in C2/c PALE YELLOW PLATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 724.19 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2 0 0 77.71 -9.65 9.65 o 4 0 0 192030.09 190433.98 2419.61 o 6 0 0 13993.80 14955.81 268.83 o 8 0 0 43353.07 46836.16 797.12 o 10 0 0 9656.66 8658.48 185.60 o 12 0 0 1721.04 1627.14 106.85 o 14 0 0 4956.68 5358.85 677.21 o 16 0 0 202.03 127.45 67.15 o 18 0 0 12.12 -44.98 99.96 o 1 1 0 5547.48 4951.53 60.09 o 3 1 0 47874.65 46973.80 450.09 o 5 1 0 472.90 639.27 23.60 o 7 1 0 323.71 307.66 19.83 o 9 1 0 4298.12 4473.87 80.40 o 11 1 0 5984.51 5667.43 101.34 o 13 1 0 32.32 50.21 45.35 o 15 1 0 657.88 650.70 61.93 o 17 1 0 28.44 -55.90 61.58 o 19 1 0 3.95 6.02 77.51 o 0 2 0 1751.08 1652.38 35.24 o 2 2 0 25116.64 24418.59 228.35 o 4 2 0 125792.20 123829.08 1337.12 o 6 2 0 5005.11 5377.95 115.12 o 8 2 0 15891.67 16458.18 238.57 o 10 2 0 1054.77 1021.54 38.84 o 12 2 0 17.03 -27.77 27.77 o 14 2 0 3.37 -26.54 40.44 o 16 2 0 74.88 42.41 42.62 o 18 2 0 379.08 393.81 73.48 o 1 3 0 2.16 24.36 6.19 o 3 3 0 50359.72 46503.82 481.93 o 5 3 0 27407.21 25342.04 394.35 o 7 3 0 11301.50 9762.28 156.46 o 9 3 0 2079.00 1704.36 62.49 o 11 3 0 692.36 633.24 35.84 o 13 3 0 244.42 220.88 42.99 o 15 3 0 306.76 354.17 52.66 o 17 3 0 67.81 74.37 47.06 o 19 3 0 80.01 27.39 80.72 o 0 4 0 255331.81 240062.88 2780.12 o 2 4 0 395.67 359.22 17.75 o 4 4 0 8485.12 9204.32 113.86 o 6 4 0 2135.42 1978.93 114.70 o 8 4 0 7893.34 8419.38 340.62 o 10 4 0 5416.81 5524.28 146.78 o 12 4 0 481.80 507.50 40.12 o 14 4 0 35.14 21.85 47.61 o 16 4 0 10.90 76.83 48.97 o 18 4 0 0.87 -51.95 51.95 o 1 5 0 34545.22 31679.48 301.08 o 3 5 0 10014.91 9608.52 100.88 o 5 5 0 2528.97 2738.59 53.13 o 7 5 0 2150.33 1950.52 112.32 o 9 5 0 1425.60 1363.40 63.94 o 11 5 0 609.14 696.81 74.93 o 13 5 0 3638.18 3483.78 229.90 o 15 5 0 152.82 78.91 77.47 o 17 5 0 82.25 127.63 91.34 o 0 6 0 48824.22 49041.14 602.18 o 2 6 0 13315.52 12674.19 136.28 o 4 6 0 4468.20 4956.25 69.98 o 6 6 0 1992.02 2331.31 54.67 o 8 6 0 0.13 -25.66 30.84 o 10 6 0 1115.90 1099.37 103.16 o 12 6 0 1291.54 1268.30 112.92 o 14 6 0 265.73 199.92 119.95 o 16 6 0 152.17 95.39 64.97 o 18 6 0 285.72 103.44 68.79 o 1 7 0 4922.38 4384.27 66.90 o 3 7 0 9909.21 10841.26 129.09 o 5 7 0 1534.48 1411.10 34.51 o 7 7 0 42.32 -6.86 20.26 o 9 7 0 5691.34 5364.90 149.22 o 11 7 0 1087.66 1084.56 109.38 o 13 7 0 771.16 579.76 139.94 o 15 7 0 21.39 124.95 124.95 o 17 7 0 7.92 -64.97 124.95 o 0 8 0 13078.72 11896.67 187.88 o 2 8 0 13121.48 13174.65 143.56 o 4 8 0 709.72 857.48 34.91 o 6 8 0 215.74 275.20 19.94 o 8 8 0 319.31 293.63 31.86 o 10 8 0 1845.34 1828.50 120.00 o 12 8 0 2.45 -94.96 94.96 o 14 8 0 181.90 94.96 114.95 o 16 8 0 66.68 -10.00 119.95 o 1 9 0 4.02 -17.05 17.05 o 3 9 0 16516.54 17619.17 200.32 o 5 9 0 778.87 766.11 35.11 o 7 9 0 2980.59 2850.59 70.64 o 9 9 0 141.78 164.74 58.65 o 11 9 0 1707.13 1504.37 179.92 o 13 9 0 236.87 319.87 129.95 o 15 9 0 129.91 124.95 129.95 o 17 9 0 0.05 14.99 134.94 o 0 10 0 325.50 202.04 31.98 o 2 10 0 2396.59 2307.51 51.88 o 4 10 0 129.19 87.53 23.64 o 6 10 0 0.38 -1.02 23.26 o 8 10 0 279.12 318.96 27.74 o 10 10 0 36.49 82.33 66.87 o 12 10 0 46.55 10.00 109.95 o 14 10 0 1.31 -109.95 109.95 o 16 10 0 123.63 94.96 134.94 o 1 11 0 249.51 204.79 23.79 o 3 11 0 55.29 41.81 24.33 o 5 11 0 220.73 176.63 28.41 o 7 11 0 1094.88 984.13 51.28 o 9 11 0 30.19 3.21 27.64 o 11 11 0 38.59 224.91 119.95 o 13 11 0 39.21 -109.95 109.95 o 15 11 0 17.18 84.96 139.94 o 0 12 0 1754.47 1565.43 79.79 o 2 12 0 665.18 549.72 40.14 o 4 12 0 2467.43 2503.03 73.99 o 6 12 0 283.52 322.98 37.52 o 8 12 0 2490.43 2204.41 72.58 o 10 12 0 805.57 749.15 44.35 o 12 12 0 538.04 710.05 64.70 o 14 12 0 177.04 509.79 159.93 o 1 13 0 1314.14 1211.87 71.17 o 3 13 0 1622.75 1511.39 71.30 o 5 13 0 222.20 130.26 35.25 o 7 13 0 650.26 591.51 46.84 o 9 13 0 1015.18 1023.19 56.27 o 11 13 0 1306.53 1360.71 144.94 o 13 13 0 8.83 -0.59 139.94 o 15 13 0 51.23 -49.98 134.94 o 0 14 0 50.38 -59.97 59.97 o 2 14 0 28.07 -36.81 38.32 o 4 14 0 634.99 636.71 55.53 o 6 14 0 34.17 -31.59 33.17 o 8 14 0 197.45 201.15 46.17 o 10 14 0 917.78 932.53 59.00 o 12 14 0 1.21 -69.97 69.97 o 14 14 0 105.16 -14.99 144.94 o 1 15 0 189.42 153.76 55.79 o 3 15 0 695.64 579.20 67.89 o 5 15 0 4.68 -41.60 41.60 o 7 15 0 920.16 940.63 68.78 o 9 15 0 107.53 50.68 44.15 o 11 15 0 297.37 324.87 47.55 o 13 15 0 12.88 -42.71 63.41 o 0 16 0 1815.89 1280.55 134.46 o 2 16 0 552.31 480.70 69.23 o 4 16 0 783.75 604.74 73.58 o 6 16 0 307.49 296.75 63.39 o 8 16 0 0.91 -29.32 64.73 o 10 16 0 227.63 251.21 50.49 o 12 16 0 11.93 -50.69 65.53 o 1 17 0 69.61 -19.33 53.86 o 3 17 0 43.56 33.67 54.84 o 5 17 0 444.31 352.95 69.97 o 7 17 0 60.42 199.74 68.37 o 9 17 0 194.46 272.97 67.32 o 11 17 0 91.01 55.85 49.53 o 0 18 0 341.67 252.26 112.45 o 2 18 0 147.73 139.86 80.07 o 4 18 0 3.66 60.73 57.96 o 6 18 0 0.95 78.33 62.49 o 8 18 0 1.41 37.39 62.96 o 10 18 0 13.92 29.99 104.96 o 1 19 0 337.90 429.34 78.95 o 3 19 0 290.07 248.59 81.17 o 5 19 0 66.16 -10.99 67.57 o 7 19 0 203.19 231.33 115.11 o 0 20 0 807.16 906.06 138.67 o 2 20 0 385.82 382.13 80.24 o 4 20 0 51.25 48.62 68.63 o 6 20 0 1.25 -14.99 129.95 o -19 1 1 25.20 -58.23 75.92 o -17 1 1 85.24 51.45 53.33 o -15 1 1 718.68 759.19 68.13 o -13 1 1 115.53 194.38 62.04 o -11 1 1 470.95 512.17 35.09 o -9 1 1 502.37 648.21 31.68 o -7 1 1 9.44 -16.50 16.50 o -5 1 1 26670.15 26260.31 278.12 o -3 1 1 26037.23 27481.90 267.56 o -1 1 1 3597.47 3451.97 44.40 o 1 1 1 4316.73 3419.04 37.07 o 3 1 1 95535.45 93033.36 1002.24 o 5 1 1 30627.20 29605.04 359.62 o 7 1 1 17653.01 17029.43 217.31 o 9 1 1 16111.16 16200.29 216.35 o 11 1 1 1138.18 1150.25 46.33 o 13 1 1 3238.52 3739.92 112.56 o 15 1 1 558.64 579.65 62.46 o 17 1 1 134.37 193.01 73.96 o 19 1 1 34.88 -20.22 75.92 o -18 2 1 166.84 185.67 76.25 o -16 2 1 616.01 846.68 90.76 o -14 2 1 1485.48 1735.33 104.73 o -12 2 1 2075.55 1972.13 86.26 o -10 2 1 1193.91 1222.19 44.57 o -8 2 1 8148.38 8139.65 124.28 o -6 2 1 9870.38 9828.41 119.36 o -4 2 1 19041.13 18324.12 234.34 o -2 2 1 132.37 183.98 10.87 o 0 2 1 22528.90 20357.30 156.01 o 2 2 1 793.83 595.30 14.37 o 4 2 1 64390.78 64766.71 763.66 o 6 2 1 10907.99 11176.82 161.90 o 8 2 1 5833.73 5907.26 92.43 o 10 2 1 16.14 -21.04 21.04 o 12 2 1 1608.84 1447.89 70.63 o 14 2 1 1908.55 2214.06 88.24 o 16 2 1 501.11 589.65 64.17 o 18 2 1 26.22 2.00 70.42 o -19 3 1 76.54 89.22 62.63 o -17 3 1 23.08 36.41 69.25 o -15 3 1 524.88 522.16 55.17 o -13 3 1 6885.83 6958.76 207.04 o -11 3 1 738.15 754.33 35.38 o -9 3 1 20829.19 21262.12 340.01 o -7 3 1 1810.62 1759.24 50.83 o -5 3 1 751.69 477.96 36.97 o -3 3 1 2709.82 2845.87 50.97 o -1 3 1 46736.60 46587.74 359.22 o 1 3 1 10654.00 8828.93 78.50 o 3 3 1 21812.44 21603.31 248.33 o 5 3 1 43368.09 41704.29 615.44 o 7 3 1 18729.71 18616.78 269.85 o 9 3 1 320.20 460.15 55.65 o 11 3 1 50.75 13.13 23.25 o 13 3 1 6.43 19.44 37.57 o 15 3 1 0.01 5.19 49.00 o 17 3 1 2.71 -52.85 52.85 o 19 3 1 1.60 11.75 61.97 o -18 4 1 100.62 114.11 53.38 o -16 4 1 211.37 140.15 44.69 o -14 4 1 25.75 31.18 45.45 o -12 4 1 0.32 -6.81 44.84 o -10 4 1 6402.33 6409.85 160.20 o 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-18 6 1 15.97 14.02 67.35 o -16 6 1 16.94 33.56 62.47 o -14 6 1 1473.15 1494.78 262.39 o -12 6 1 876.69 817.61 107.45 o -10 6 1 226.85 350.56 88.53 o -8 6 1 339.74 284.98 39.48 o -6 6 1 20636.17 20791.94 240.99 o -4 6 1 5100.02 5076.00 74.74 o -2 6 1 10798.40 10854.74 119.93 o 0 6 1 15.52 -12.80 12.80 o 2 6 1 4395.95 4670.74 66.16 o 4 6 1 2649.88 2793.28 49.63 o 6 6 1 230.62 283.97 27.09 o 8 6 1 4574.31 4502.71 110.28 o 10 6 1 1750.02 1753.28 88.24 o 12 6 1 521.00 634.73 129.95 o 14 6 1 43.02 -24.99 99.96 o 16 6 1 39.95 19.86 99.96 o 18 6 1 333.84 312.68 75.67 o -17 7 1 302.17 364.85 149.94 o -15 7 1 242.45 199.92 129.95 o -13 7 1 2.77 273.68 92.46 o -11 7 1 1019.73 1068.57 80.82 o -9 7 1 914.25 837.91 81.29 o -7 7 1 4418.07 4026.11 98.10 o -5 7 1 5525.13 5696.10 84.68 o -3 7 1 49978.83 52146.96 491.82 o -1 7 1 13012.93 14141.11 152.24 o 1 7 1 12329.31 12522.25 138.00 o 3 7 1 3050.19 3699.07 64.60 o 5 7 1 146.03 110.39 15.85 o 7 7 1 402.48 496.00 33.21 o 9 7 1 1902.07 1804.38 89.86 o 11 7 1 361.27 414.83 119.95 o 13 7 1 404.74 359.85 124.95 o 15 7 1 101.90 174.93 124.95 o 17 7 1 39.62 -14.99 89.96 o -18 8 1 107.41 19.99 129.95 o -16 8 1 31.54 -54.98 114.95 o -14 8 1 116.34 10.00 109.95 o -12 8 1 88.03 -14.99 104.96 o -10 8 1 308.75 359.65 62.96 o -8 8 1 78.35 56.98 24.37 o -6 8 1 557.68 451.16 27.19 o -4 8 1 73.20 14.75 16.92 o -2 8 1 781.31 748.08 25.95 o 0 8 1 319.46 216.78 21.70 o 2 8 1 176.38 158.79 16.00 o 4 8 1 1846.23 1873.96 88.04 o 6 8 1 675.17 770.43 29.12 o 8 8 1 8.51 4.21 24.44 o 10 8 1 1630.08 1347.77 104.44 o 12 8 1 30.52 189.92 119.95 o 14 8 1 358.77 399.83 129.95 o 16 8 1 158.83 194.92 129.95 o -17 9 1 71.87 10.00 124.95 o -15 9 1 3.55 -99.96 109.95 o -13 9 1 173.00 194.92 124.95 o -11 9 1 1501.35 1230.09 110.94 o -9 9 1 622.85 590.58 72.61 o -7 9 1 425.35 460.87 25.85 o -5 9 1 99.26 93.47 20.89 o -3 9 1 9.55 -19.25 19.25 o -1 9 1 799.71 824.12 32.84 o 1 9 1 2.53 -16.26 18.72 o 3 9 1 9318.63 9817.04 118.64 o 5 9 1 3930.77 3927.09 75.13 o 7 9 1 57.84 54.89 24.20 o 9 9 1 1182.92 1087.95 52.80 o 11 9 1 398.71 179.92 109.95 o 13 9 1 200.56 164.93 119.95 o 15 9 1 34.35 234.90 129.95 o 17 9 1 86.40 79.97 129.95 o -16 10 1 11.66 -119.95 119.95 o -14 10 1 30.51 -10.00 114.95 o -12 10 1 450.78 364.85 134.94 o -10 10 1 38.94 29.99 89.96 o -8 10 1 2110.26 2086.93 58.17 o -6 10 1 5064.92 4764.51 91.05 o -4 10 1 0.48 -20.48 21.15 o -2 10 1 0.38 -8.25 16.47 o 0 10 1 0.25 -19.76 19.76 o 2 10 1 8227.33 8410.53 113.81 o 4 10 1 2801.61 3139.51 61.52 o 6 10 1 2054.67 1832.66 53.95 o 8 10 1 14.22 -21.08 21.08 o 10 10 1 874.31 811.99 98.76 o 12 10 1 1844.20 1834.23 204.91 o 14 10 1 264.70 39.98 119.95 o 16 10 1 10.94 -10.00 134.94 o -15 11 1 0.86 69.97 129.95 o -13 11 1 12.80 -84.96 114.95 o -11 11 1 3093.56 2698.86 234.90 o -9 11 1 1272.57 1228.95 58.82 o -7 11 1 5.84 -27.18 27.18 o -5 11 1 24.31 -17.14 22.96 o -3 11 1 3338.32 3320.25 74.74 o -1 11 1 29.67 -19.00 19.00 o 1 11 1 497.57 319.65 27.90 o 3 11 1 113.82 50.64 30.29 o 5 11 1 42.78 71.47 23.60 o 7 11 1 514.17 488.42 41.97 o 9 11 1 793.33 894.13 47.52 o 11 11 1 94.21 84.96 119.95 o 13 11 1 224.43 99.96 129.95 o 15 11 1 210.65 129.95 139.94 o -14 12 1 68.88 139.94 139.94 o -12 12 1 8.23 -6.25 37.93 o -10 12 1 420.74 573.56 40.67 o -8 12 1 290.50 271.25 38.37 o -6 12 1 105.26 130.12 38.76 o -4 12 1 4357.87 4241.04 91.98 o -2 12 1 641.19 704.82 42.49 o 0 12 1 1088.14 1083.55 50.39 o 2 12 1 59.82 -3.44 30.26 o 4 12 1 72.42 33.50 27.29 o 6 12 1 300.84 188.98 34.15 o 8 12 1 12.82 -18.26 33.38 o 10 12 1 13.54 -3.07 29.69 o 12 12 1 374.23 395.22 127.45 o 14 12 1 68.55 184.92 139.94 o -15 13 1 120.33 159.93 149.94 o -13 13 1 40.79 4.16 46.65 o -11 13 1 406.26 329.25 77.47 o -9 13 1 582.57 624.11 49.17 o -7 13 1 1940.90 2089.86 74.09 o -5 13 1 1307.76 1274.69 60.20 o -3 13 1 3396.77 3545.54 120.32 o -1 13 1 3021.33 3192.02 119.95 o 1 13 1 9.70 -53.64 53.64 o 3 13 1 482.50 577.88 77.48 o 5 13 1 1066.24 1105.05 63.22 o 7 13 1 52.07 37.63 33.09 o 9 13 1 105.57 62.35 35.52 o 11 13 1 17.04 -27.34 49.98 o 13 13 1 703.46 948.87 81.30 o 15 13 1 20.22 -29.99 134.94 o -14 14 1 21.99 -39.98 134.94 o -12 14 1 0.14 -72.47 72.47 o -10 14 1 46.45 36.82 38.24 o -8 14 1 629.65 591.56 51.89 o -6 14 1 392.65 273.83 42.49 o -4 14 1 90.72 54.92 39.52 o -2 14 1 617.21 469.74 55.21 o 0 14 1 72.40 -28.27 45.52 o 2 14 1 52.45 26.20 40.54 o 4 14 1 1155.18 1157.02 74.62 o 6 14 1 245.41 192.29 44.62 o 8 14 1 8.11 -38.58 38.58 o 10 14 1 379.85 384.37 47.53 o 12 14 1 58.09 91.63 58.11 o 14 14 1 91.75 5.00 144.94 o -13 15 1 251.71 211.58 71.52 o -11 15 1 78.30 92.52 41.35 o -9 15 1 423.64 495.26 63.93 o -7 15 1 958.50 920.15 66.83 o -5 15 1 119.40 42.85 45.62 o -3 15 1 321.23 410.57 64.48 o -1 15 1 1.81 -66.64 80.79 o 1 15 1 186.62 50.73 50.71 o 3 15 1 96.49 103.67 52.85 o 5 15 1 27.05 1.12 43.51 o 7 15 1 26.54 -42.49 42.49 o 9 15 1 300.68 271.32 50.03 o 11 15 1 167.44 99.97 51.94 o 13 15 1 217.02 78.15 84.96 o -12 16 1 74.12 -47.12 114.95 o -10 16 1 4.70 -3.20 42.09 o -8 16 1 372.61 302.39 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