#------------------------------------------------------------------------------ #$Date: 2021-09-29 05:06:19 +0300 (Wed, 29 Sep 2021) $ #$Revision: 269359 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022463.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_2022463 _cell_angle_alpha 90.000 _cell_angle_beta 106.980 _cell_angle_gamma 90.000 _cell_length_a 13.6910 _cell_length_b 11.2468 _cell_length_c 10.3665 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7434 _cod_data_source_file ky32091sup2.hkl _cod_data_source_block 1 _shelx_title ' SIR2014 run in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.41 _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 2705.49 2644.90 51.44 o 3 0 0 103.29 174.99 9.00 o 4 0 0 17581.74 16948.59 117.42 o 5 0 0 1192.57 927.22 22.94 o 6 0 0 5149.01 5420.59 64.46 o 7 0 0 650.93 747.59 18.73 o 8 0 0 4911.17 5303.25 56.44 o 9 0 0 1815.34 1976.92 43.18 o 10 0 0 981.23 1128.56 34.28 o 11 0 0 342.65 385.01 19.91 o 12 0 0 786.45 886.56 30.86 o 13 0 0 3069.93 3457.99 95.00 o 14 0 0 2079.36 2264.73 96.67 o 15 0 0 973.86 1051.13 58.37 o 16 0 0 21.66 36.74 18.89 o 17 0 0 266.40 216.87 55.47 o 2 1 0 1049.78 1079.76 15.74 o 3 1 0 573.69 597.47 10.65 o 4 1 0 58.70 44.08 3.02 o 5 1 0 8.09 7.72 2.01 o 6 1 0 485.84 511.76 11.35 o 7 1 0 625.11 626.56 13.22 o 8 1 0 51.59 48.55 4.43 o 9 1 0 7.28 7.04 3.01 o 10 1 0 2.12 6.86 3.71 o 11 1 0 150.13 166.57 9.80 o 12 1 0 122.14 115.74 9.39 o 13 1 0 53.79 46.24 8.24 o 14 1 0 15.67 12.59 8.54 o 15 1 0 10.61 13.38 9.13 o 16 1 0 78.72 87.47 15.76 o 17 1 0 7.29 33.68 19.60 o 0 2 0 12996.70 12690.21 86.50 o 1 2 0 1901.32 1749.88 17.69 o 2 2 0 2750.43 2901.35 18.58 o 3 2 0 6941.74 6810.84 68.02 o 4 2 0 8802.84 8289.66 127.97 o 5 2 0 4802.19 4681.81 44.80 o 6 2 0 815.40 740.11 15.72 o 7 2 0 2.15 11.26 2.68 o 8 2 0 2425.52 2467.15 34.92 o 9 2 0 4985.44 5260.45 77.98 o 10 2 0 1320.42 1432.19 31.52 o 11 2 0 350.13 371.54 15.75 o 12 2 0 38.63 35.89 6.90 o 13 2 0 554.42 599.09 25.09 o 14 2 0 627.14 696.00 37.25 o 15 2 0 22.45 19.96 14.21 o 16 2 0 91.64 91.89 16.42 o 17 2 0 159.55 157.09 33.18 o 1 3 0 5657.68 5880.09 28.18 o 2 3 0 11175.96 11078.42 49.57 o 3 3 0 2751.90 2712.63 19.53 o 4 3 0 2635.24 2655.58 28.05 o 5 3 0 175.56 191.38 7.18 o 6 3 0 2222.35 2151.85 34.48 o 7 3 0 577.46 492.54 18.75 o 8 3 0 1244.39 1233.51 20.81 o 9 3 0 5.10 5.20 2.78 o 10 3 0 2303.99 2434.04 56.31 o 11 3 0 293.04 313.09 17.11 o 12 3 0 6.44 -6.63 6.63 o 13 3 0 388.20 346.02 22.05 o 14 3 0 12.21 -0.53 12.69 o 15 3 0 118.43 114.81 20.33 o 16 3 0 3.65 23.44 20.01 o 17 3 0 194.42 236.88 43.12 o 0 4 0 95.77 60.67 3.99 o 1 4 0 5558.47 5541.70 30.96 o 2 4 0 503.26 513.49 7.98 o 3 4 0 201.68 153.13 4.68 o 4 4 0 3893.89 3755.03 54.95 o 5 4 0 11147.84 11333.47 117.48 o 6 4 0 465.66 406.23 9.36 o 7 4 0 196.89 184.45 7.97 o 8 4 0 1341.65 1182.43 52.28 o 9 4 0 1741.54 1788.86 26.37 o 10 4 0 798.78 826.45 26.75 o 11 4 0 359.26 357.19 18.34 o 12 4 0 286.36 261.30 18.72 o 13 4 0 372.90 405.24 24.18 o 14 4 0 309.67 362.94 29.66 o 15 4 0 144.47 133.59 17.62 o 16 4 0 7.25 27.91 21.14 o 1 5 0 1885.48 1785.73 21.73 o 2 5 0 1016.00 792.70 11.75 o 3 5 0 1440.52 1206.47 14.85 o 4 5 0 2046.86 2071.69 22.34 o 5 5 0 458.94 448.72 12.00 o 6 5 0 3357.10 3125.18 55.16 o 7 5 0 2033.34 1880.95 34.98 o 8 5 0 1065.33 1021.05 35.96 o 9 5 0 33.59 32.74 6.37 o 10 5 0 358.48 371.81 23.44 o 11 5 0 40.31 35.88 8.22 o 12 5 0 606.48 694.64 34.60 o 13 5 0 183.02 190.74 19.31 o 14 5 0 47.57 34.06 12.39 o 15 5 0 103.65 139.11 17.94 o 16 5 0 226.25 234.99 39.76 o 0 6 0 202.12 298.96 14.08 o 1 6 0 1535.52 1543.78 21.11 o 2 6 0 1945.07 2091.41 23.90 o 3 6 0 186.48 172.97 7.04 o 4 6 0 241.74 217.99 6.90 o 5 6 0 353.93 309.58 8.70 o 6 6 0 80.32 82.92 5.22 o 7 6 0 1.48 0.72 4.88 o 8 6 0 4.46 8.77 3.43 o 9 6 0 246.24 239.43 19.10 o 10 6 0 26.26 13.18 9.77 o 11 6 0 311.06 276.64 22.30 o 12 6 0 1.08 9.43 19.23 o 13 6 0 18.30 34.98 10.99 o 14 6 0 175.51 148.32 19.48 o 15 6 0 2.23 16.07 23.26 o 16 6 0 12.57 0.47 25.04 o 1 7 0 4941.64 4954.32 50.84 o 2 7 0 4492.21 4351.60 39.51 o 3 7 0 3885.04 3739.92 51.54 o 4 7 0 527.76 466.66 18.67 o 5 7 0 6.62 5.27 2.88 o 6 7 0 1693.70 1599.96 36.78 o 7 7 0 3514.89 3518.44 57.72 o 8 7 0 1303.40 1329.22 44.38 o 9 7 0 1.45 3.53 7.34 o 10 7 0 1415.24 1546.63 51.56 o 11 7 0 489.62 538.04 32.46 o 12 7 0 498.83 545.72 33.60 o 13 7 0 594.16 663.40 38.68 o 14 7 0 93.75 102.19 16.30 o 15 7 0 299.11 343.27 32.33 o 0 8 0 51.78 56.79 7.28 o 1 8 0 164.80 158.08 8.56 o 2 8 0 0.13 -2.07 4.06 o 3 8 0 10.46 6.31 4.39 o 4 8 0 1.20 -0.20 3.50 o 5 8 0 82.24 70.75 9.27 o 6 8 0 39.33 24.91 6.42 o 7 8 0 3.77 4.87 10.06 o 8 8 0 6.85 -6.92 9.57 o 9 8 0 6.28 17.12 9.37 o 10 8 0 7.54 19.47 10.20 o 11 8 0 3.50 -1.22 10.24 o 12 8 0 0.64 12.62 10.92 o 13 8 0 7.70 14.61 12.06 o 14 8 0 42.93 35.88 22.59 o 1 9 0 3954.10 3952.75 61.83 o 2 9 0 2344.48 2242.65 33.49 o 3 9 0 1598.92 1554.51 36.76 o 4 9 0 327.09 319.17 19.46 o 5 9 0 195.16 209.53 22.44 o 6 9 0 1546.49 1662.36 56.58 o 7 9 0 4035.25 4029.36 129.19 o 8 9 0 1314.06 1240.26 47.45 o 9 9 0 20.44 21.43 11.54 o 10 9 0 270.77 279.49 24.62 o 11 9 0 1539.00 1803.03 68.71 o 12 9 0 332.85 443.96 32.71 o 13 9 0 9.60 9.85 20.81 o 0 10 0 2775.97 2744.84 73.43 o 1 10 0 216.24 180.93 11.48 o 2 10 0 14.82 11.92 5.16 o 3 10 0 14.22 10.84 5.67 o 4 10 0 318.28 305.65 19.12 o 5 10 0 38.54 26.35 10.44 o 6 10 0 10.79 -0.49 9.22 o 7 10 0 34.23 22.21 11.68 o 8 10 0 58.19 50.75 18.83 o 9 10 0 6.14 1.47 12.14 o 10 10 0 6.09 12.78 11.15 o 11 10 0 10.07 31.27 20.45 o 12 10 0 24.43 44.49 22.44 o 1 11 0 387.20 382.44 20.86 o 2 11 0 2868.23 2956.29 94.87 o 3 11 0 1186.93 1232.89 46.83 o 4 11 0 305.75 306.14 22.46 o 5 11 0 144.58 140.46 14.88 o 6 11 0 763.53 813.88 39.55 o 7 11 0 320.16 349.79 26.34 o 8 11 0 337.43 311.14 25.84 o 9 11 0 3.80 2.82 12.74 o 10 11 0 160.40 188.19 41.21 o 0 12 0 777.10 801.84 53.84 o 1 12 0 130.63 114.93 13.20 o 2 12 0 87.50 51.33 8.78 o 3 12 0 483.43 518.40 35.74 o 4 12 0 616.19 618.04 35.03 o 5 12 0 366.50 356.55 28.00 o 6 12 0 89.68 83.11 15.33 o 7 12 0 2.07 0.72 12.31 o 8 12 0 164.20 162.70 22.29 o 9 12 0 634.19 599.29 93.55 o 1 13 0 388.34 370.08 25.81 o 2 13 0 526.13 489.52 30.91 o 3 13 0 639.16 649.27 50.05 o 4 13 0 57.65 50.43 16.80 o 5 13 0 308.49 296.03 25.22 o 6 13 0 305.55 308.22 33.78 o 7 13 0 117.21 187.14 53.50 o 8 13 0 42.03 27.84 29.61 o 0 14 0 534.78 522.71 45.49 o 1 14 0 238.36 237.85 22.03 o 2 14 0 31.98 29.39 22.13 o 3 14 0 4.08 -2.69 19.76 o 4 14 0 154.76 144.48 34.99 o 1 15 0 2.30 -30.31 30.31 o -17 1 1 456.85 465.55 37.61 o -16 1 1 323.36 346.06 27.76 o -15 1 1 1.59 0.87 8.75 o -14 1 1 557.97 525.44 30.62 o -13 1 1 357.80 445.67 21.34 o -12 1 1 1160.44 1293.85 30.66 o -11 1 1 1467.38 1552.64 28.92 o -10 1 1 60.25 57.72 5.78 o -9 1 1 1901.29 2064.48 35.93 o -8 1 1 2926.95 2710.79 36.60 o -7 1 1 4565.13 4400.65 42.49 o -6 1 1 7179.59 7598.10 55.37 o -5 1 1 1595.71 1657.22 17.38 o -4 1 1 22895.77 23305.32 149.94 o -3 1 1 22457.49 22560.37 161.19 o -2 1 1 6442.80 6490.45 51.89 o 1 1 1 3344.83 3240.98 31.09 o 2 1 1 8590.70 8328.08 100.98 o 3 1 1 6506.55 6415.71 42.75 o 4 1 1 346.18 347.73 8.05 o 5 1 1 4722.51 4366.98 71.52 o 6 1 1 6273.04 5882.43 57.50 o 7 1 1 5460.68 5113.38 72.40 o 8 1 1 60.01 60.08 4.86 o 9 1 1 784.32 745.20 16.68 o 10 1 1 1555.43 1591.41 28.46 o 11 1 1 2895.96 3157.41 54.94 o 12 1 1 626.20 699.21 22.84 o 13 1 1 155.43 152.87 13.98 o 14 1 1 1057.27 1144.29 41.49 o 15 1 1 519.86 548.23 30.62 o 16 1 1 68.62 62.77 39.66 o -17 2 1 154.26 143.02 22.50 o -16 2 1 200.02 154.30 22.17 o -15 2 1 1.35 -5.22 11.43 o -14 2 1 292.87 320.93 24.19 o -13 2 1 217.16 225.15 19.52 o -12 2 1 13.95 16.41 7.15 o -11 2 1 455.78 503.32 16.29 o -10 2 1 235.21 246.64 11.07 o -9 2 1 123.56 128.85 7.55 o -8 2 1 196.34 211.08 8.89 o -7 2 1 2810.68 3027.52 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o -3 5 1 306.76 192.24 11.81 o -2 5 1 3249.12 3295.78 30.28 o -1 5 1 1098.01 1060.88 24.11 o 0 5 1 4846.83 5104.76 46.49 o 1 5 1 2005.19 1927.69 20.20 o 2 5 1 2092.78 2120.07 22.09 o 3 5 1 466.15 437.34 10.08 o 4 5 1 229.69 256.70 8.13 o 5 5 1 225.51 156.83 6.91 o 6 5 1 1515.16 1528.02 28.05 o 7 5 1 496.25 475.11 18.09 o 8 5 1 28.74 26.80 6.43 o 9 5 1 97.53 90.75 10.18 o 10 5 1 535.31 536.59 26.21 o 11 5 1 80.53 42.22 9.18 o 12 5 1 51.77 31.64 9.51 o 13 5 1 1.18 -9.87 13.99 o 14 5 1 45.07 29.02 11.29 o 15 5 1 80.59 64.53 23.38 o -16 6 1 14.23 24.87 21.87 o -15 6 1 341.21 336.15 28.30 o -14 6 1 353.72 396.40 29.65 o -13 6 1 75.01 65.02 12.51 o -12 6 1 184.75 138.90 16.43 o -11 6 1 118.85 171.07 17.61 o -10 6 1 3334.77 3530.32 95.48 o -9 6 1 1687.32 1697.94 49.23 o -8 6 1 21.08 15.02 4.87 o -7 6 1 183.94 133.06 13.50 o -6 6 1 5275.57 5220.24 50.38 o -5 6 1 2871.26 2885.71 40.35 o -4 6 1 1339.45 1274.96 24.54 o -3 6 1 1792.75 2010.13 31.59 o -2 6 1 5666.80 5724.08 47.69 o -1 6 1 4328.37 4105.70 78.70 o 0 6 1 2766.42 2564.98 29.51 o 1 6 1 3499.67 3687.09 35.46 o 2 6 1 40.65 16.29 3.68 o 3 6 1 2078.30 1944.97 23.28 o 4 6 1 7662.80 7744.11 70.51 o 5 6 1 1631.06 1660.39 27.39 o 6 6 1 55.01 52.74 5.32 o 7 6 1 550.56 546.20 23.26 o 8 6 1 1795.22 1785.02 43.43 o 9 6 1 1470.04 1485.02 41.46 o 10 6 1 895.50 969.41 39.93 o 11 6 1 48.53 36.81 9.45 o 12 6 1 682.79 761.17 37.98 o 13 6 1 465.16 530.09 33.31 o 14 6 1 169.68 158.51 21.99 o 15 6 1 1.03 17.71 16.57 o -15 7 1 171.03 157.46 22.61 o -14 7 1 28.83 13.29 12.37 o -13 7 1 20.42 15.99 11.34 o -12 7 1 327.73 313.44 25.67 o -11 7 1 179.38 158.60 17.68 o -10 7 1 10.19 10.37 8.66 o -9 7 1 6.18 -0.79 7.78 o -8 7 1 65.54 55.84 7.78 o -7 7 1 113.82 108.12 10.38 o -6 7 1 95.64 85.86 7.61 o -5 7 1 7.15 7.58 2.96 o -4 7 1 83.27 66.14 7.79 o -3 7 1 539.41 489.86 15.72 o -2 7 1 1121.07 1048.77 22.70 o -1 7 1 2.08 -2.58 2.84 o 0 7 1 38.98 38.00 4.21 o 1 7 1 3.09 -3.18 3.18 o 2 7 1 400.43 385.61 12.98 o 3 7 1 124.40 125.88 6.99 o 4 7 1 700.20 780.23 18.60 o 5 7 1 3.99 4.07 3.93 o 6 7 1 791.54 835.33 28.31 o 7 7 1 15.63 4.41 5.38 o 8 7 1 38.81 9.96 6.90 o 9 7 1 55.48 29.02 7.74 o 10 7 1 230.32 239.11 21.09 o 11 7 1 20.07 19.46 10.05 o 12 7 1 3.51 9.31 13.79 o 13 7 1 105.89 102.73 20.99 o 14 7 1 0.81 7.81 21.37 o 15 7 1 3.42 39.01 31.71 o -14 8 1 133.06 163.88 22.70 o -13 8 1 10.00 1.15 19.03 o -12 8 1 0.18 -9.15 10.22 o -11 8 1 976.08 1019.41 44.70 o -10 8 1 1879.45 2025.91 60.99 o -9 8 1 382.44 412.14 26.52 o -8 8 1 4.23 -1.54 8.39 o -7 8 1 473.82 467.52 22.42 o -6 8 1 2706.23 2696.13 51.83 o -5 8 1 4178.01 4169.74 56.49 o -4 8 1 1837.27 1796.00 34.43 o -3 8 1 64.45 50.46 6.65 o -2 8 1 1893.64 1868.55 30.02 o -1 8 1 2565.38 2482.04 34.61 o 0 8 1 2085.23 1962.80 28.19 o 1 8 1 375.87 332.14 11.83 o 2 8 1 385.13 397.81 15.10 o 3 8 1 2674.13 2670.89 42.88 o 4 8 1 4747.40 4891.65 64.22 o 5 8 1 986.25 1070.77 34.06 o 6 8 1 497.66 542.72 25.67 o 7 8 1 1816.00 1803.91 44.77 o 8 8 1 2275.91 2398.39 67.48 o 9 8 1 577.65 614.58 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