#------------------------------------------------------------------------------ #$Date: 2019-03-21 05:39:30 +0200 (Thu, 21 Mar 2019) $ #$Revision: 214250 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021550.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_2021550 _cell_angle_alpha 90.000 _cell_angle_beta 115.364 _cell_angle_gamma 90.000 _cell_length_a 12.4355 _cell_length_b 21.6501 _cell_length_c 11.9462 _exptl_crystal_F_000 1316.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file ky31662sup2.hkl _cod_data_source_block 2 _shelx_title ' shelxt_a.res p1128 T = 100.0 K in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.17 _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 1775.54 1404.20 543.69 o 3 0 0 6115.54 6743.61 80.98 o 4 0 0 13414.83 13142.54 133.84 o 5 0 0 14.13 36.32 14.36 o 6 0 0 1388.23 1211.05 74.63 o 7 0 0 1502.38 1619.99 80.99 o 8 0 0 1030.98 958.41 41.38 o 9 0 0 2879.54 2804.84 77.23 o 10 0 0 2701.56 2806.01 96.59 o 11 0 0 1007.90 964.44 50.36 o 12 0 0 436.80 468.95 53.51 o 13 0 0 294.40 263.95 74.48 o 14 0 0 229.63 195.56 73.58 o 2 1 0 3327.09 3764.91 612.55 o 3 1 0 5.91 57.38 9.44 o 4 1 0 224.28 274.63 9.40 o 5 1 0 1113.66 1203.13 23.30 o 6 1 0 624.25 606.53 24.43 o 7 1 0 4068.14 4261.73 67.19 o 8 1 0 1214.59 1206.66 32.87 o 9 1 0 668.83 689.75 27.38 o 10 1 0 2233.48 2361.39 52.04 o 11 1 0 781.40 786.08 33.23 o 12 1 0 210.39 220.79 30.49 o 13 1 0 583.91 755.86 71.36 o 14 1 0 642.33 737.23 74.61 o 1 2 0 4404.90 4116.86 173.97 o 2 2 0 1629.12 1121.68 303.69 o 3 2 0 4096.22 4188.56 51.25 o 4 2 0 630.54 583.76 13.64 o 5 2 0 657.13 875.63 40.63 o 6 2 0 24.10 38.55 10.73 o 7 2 0 1214.52 1251.83 41.55 o 8 2 0 7.84 6.01 12.54 o 9 2 0 0.83 21.28 13.54 o 10 2 0 334.30 303.01 21.95 o 11 2 0 160.86 208.75 23.82 o 12 2 0 76.37 40.31 24.22 o 13 2 0 7.52 35.35 31.92 o 14 2 0 34.62 34.48 42.72 o 1 3 0 7763.72 7249.90 1371.34 o 2 3 0 113.11 22.85 6.31 o 3 3 0 97.08 95.57 7.56 o 4 3 0 110.13 84.04 8.87 o 5 3 0 0.08 -6.53 10.93 o 6 3 0 973.78 1034.58 27.85 o 7 3 0 1.95 -2.04 11.41 o 8 3 0 770.42 772.38 28.85 o 9 3 0 61.82 82.93 15.34 o 10 3 0 2499.62 2559.72 61.90 o 11 3 0 448.24 427.24 30.13 o 12 3 0 35.49 -3.73 28.07 o 13 3 0 33.22 19.26 32.26 o 14 3 0 312.08 449.45 74.14 o 0 4 0 18888.03 20215.06 816.86 o 1 4 0 7806.26 7137.84 949.57 o 2 4 0 8761.25 9681.11 116.24 o 3 4 0 125.24 76.32 7.52 o 4 4 0 1242.80 1162.14 21.29 o 5 4 0 4347.76 4320.41 56.99 o 6 4 0 1818.72 1770.44 37.99 o 7 4 0 1200.94 1168.86 38.58 o 8 4 0 2249.88 2167.54 56.59 o 9 4 0 1946.95 2105.71 53.06 o 10 4 0 115.91 144.57 20.73 o 11 4 0 20.29 1.96 19.06 o 12 4 0 95.36 104.83 25.39 o 13 4 0 424.49 401.23 45.70 o 14 4 0 137.77 33.56 57.91 o 1 5 0 4658.13 4631.96 54.27 o 2 5 0 262.04 268.90 12.26 o 3 5 0 4014.29 3808.35 52.62 o 4 5 0 332.16 370.00 15.30 o 5 5 0 467.00 493.29 16.47 o 6 5 0 6.89 4.02 8.81 o 7 5 0 498.24 519.05 22.87 o 8 5 0 2991.75 2779.25 53.28 o 9 5 0 612.60 559.11 29.36 o 10 5 0 216.23 199.73 22.68 o 11 5 0 42.57 77.81 20.52 o 12 5 0 1097.37 1199.80 99.71 o 13 5 0 1230.89 1259.77 117.08 o 14 5 0 1088.92 1100.41 122.81 o 0 6 0 1417.85 1337.71 23.35 o 1 6 0 45.31 87.10 5.47 o 2 6 0 13993.18 14111.33 129.73 o 3 6 0 8026.03 8007.19 90.44 o 4 6 0 3938.80 4045.01 60.10 o 5 6 0 5558.01 5783.94 72.19 o 6 6 0 5237.20 5208.26 89.64 o 7 6 0 3925.59 3933.74 63.19 o 8 6 0 873.03 888.72 28.88 o 9 6 0 1729.78 1737.41 48.67 o 10 6 0 205.04 234.98 24.01 o 11 6 0 26.68 65.25 24.26 o 12 6 0 119.74 120.82 26.46 o 13 6 0 182.62 186.62 62.48 o 14 6 0 11.57 12.76 53.84 o 1 7 0 359.70 234.40 7.70 o 2 7 0 5798.52 5754.66 66.27 o 3 7 0 7355.33 7909.18 132.14 o 4 7 0 318.30 320.38 18.67 o 5 7 0 75.61 35.26 10.23 o 6 7 0 681.47 701.10 22.61 o 7 7 0 118.01 109.43 12.69 o 8 7 0 460.35 436.36 32.95 o 9 7 0 268.51 242.67 30.32 o 10 7 0 240.17 249.84 25.41 o 11 7 0 350.95 350.66 34.39 o 12 7 0 583.67 584.67 41.64 o 13 7 0 415.41 382.66 72.94 o 14 7 0 12.16 21.31 53.03 o 0 8 0 1654.59 1743.52 30.74 o 1 8 0 627.33 630.07 13.40 o 2 8 0 380.07 340.86 12.48 o 3 8 0 591.07 675.65 21.37 o 4 8 0 555.51 624.17 22.06 o 5 8 0 452.24 443.26 22.95 o 6 8 0 230.06 242.83 16.18 o 7 8 0 5997.33 6201.74 114.88 o 8 8 0 3314.38 3437.50 69.86 o 9 8 0 755.87 715.02 33.57 o 10 8 0 17.16 12.86 19.41 o 11 8 0 635.33 636.41 43.31 o 12 8 0 97.05 89.77 37.27 o 13 8 0 106.87 129.97 45.86 o 1 9 0 8131.34 8602.76 85.48 o 2 9 0 4588.64 5048.63 59.88 o 3 9 0 10120.78 11090.83 115.79 o 4 9 0 1009.66 893.08 39.03 o 5 9 0 3.85 10.39 14.88 o 6 9 0 146.92 126.06 15.87 o 7 9 0 409.70 405.69 21.21 o 8 9 0 1255.10 1392.93 44.59 o 9 9 0 45.34 19.66 16.96 o 10 9 0 223.60 244.03 32.50 o 11 9 0 3.24 6.45 24.96 o 12 9 0 31.02 23.80 27.17 o 13 9 0 2.19 -10.14 39.04 o 0 10 0 6828.17 6945.30 112.21 o 1 10 0 3613.92 3461.42 71.02 o 2 10 0 936.63 839.78 20.38 o 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0 26.85 59.71 23.41 o 11 12 0 467.72 573.18 75.37 o 12 12 0 85.02 56.16 39.32 o 13 12 0 225.90 215.20 64.67 o 1 13 0 4063.81 4468.00 78.51 o 2 13 0 2826.03 2604.99 123.41 o 3 13 0 47.61 35.78 8.12 o 4 13 0 3.05 7.74 10.29 o 5 13 0 5.57 2.10 12.55 o 6 13 0 454.92 509.66 31.79 o 7 13 0 32.90 20.70 16.68 o 8 13 0 401.97 459.08 24.71 o 9 13 0 362.92 335.12 42.38 o 10 13 0 217.57 226.22 42.16 o 11 13 0 164.89 155.96 39.43 o 12 13 0 12.43 10.75 35.61 o 0 14 0 180.60 111.26 14.55 o 1 14 0 7.38 13.79 7.69 o 2 14 0 987.88 778.55 75.40 o 3 14 0 2103.79 1755.36 81.95 o 4 14 0 919.92 847.39 31.81 o 5 14 0 1762.09 1745.85 53.01 o 6 14 0 4750.71 5137.01 100.37 o 7 14 0 409.03 407.75 30.86 o 8 14 0 544.48 549.18 30.91 o 9 14 0 309.28 376.61 32.89 o 10 14 0 160.16 179.26 28.56 o 11 14 0 92.30 60.14 37.19 o 12 14 0 156.10 150.07 44.47 o 1 15 0 258.12 228.46 17.43 o 2 15 0 424.32 404.67 22.26 o 3 15 0 6.07 2.42 10.68 o 4 15 0 363.50 354.72 26.16 o 5 15 0 877.05 947.13 40.04 o 6 15 0 267.75 314.77 28.18 o 7 15 0 641.16 618.40 36.90 o 8 15 0 1603.79 1657.63 52.13 o 9 15 0 260.34 246.72 28.56 o 10 15 0 72.64 86.11 33.97 o 11 15 0 192.43 180.88 43.92 o 12 15 0 804.80 769.42 76.34 o 0 16 0 20.57 47.14 13.62 o 1 16 0 238.58 259.19 18.80 o 2 16 0 6065.31 5883.73 126.78 o 3 16 0 3343.28 3490.94 66.94 o 4 16 0 4040.38 4122.30 85.57 o 5 16 0 5856.39 5878.16 130.15 o 6 16 0 5103.63 5069.95 103.21 o 7 16 0 566.28 526.34 35.51 o 8 16 0 435.71 419.75 34.49 o 9 16 0 662.28 633.76 41.76 o 10 16 0 749.96 785.90 57.19 o 11 16 0 198.81 152.37 44.26 o 12 16 0 152.97 118.36 64.59 o 1 17 0 14.38 12.13 14.34 o 2 17 0 1070.26 1005.61 44.62 o 3 17 0 543.02 578.30 29.13 o 4 17 0 213.87 165.41 21.73 o 5 17 0 1261.85 1216.99 48.47 o 6 17 0 533.42 504.03 34.10 o 7 17 0 291.95 268.59 29.36 o 8 17 0 5.01 -20.50 27.05 o 9 17 0 1.09 -24.64 24.64 o 10 17 0 34.05 -35.55 36.81 o 11 17 0 133.84 132.09 43.12 o 0 18 0 123.42 124.23 30.15 o 1 18 0 450.99 437.64 24.10 o 2 18 0 237.96 227.26 25.33 o 3 18 0 5.18 8.64 22.09 o 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29.31 o -11 2 1 14.76 -21.51 21.51 o -10 2 1 52.03 37.61 17.57 o -9 2 1 993.48 980.53 35.27 o -8 2 1 2495.34 2383.17 52.36 o -7 2 1 1703.01 1777.91 35.52 o -6 2 1 450.70 369.32 24.34 o -5 2 1 118.68 102.24 8.60 o -4 2 1 83.78 112.78 6.22 o -3 2 1 17121.03 17496.93 143.08 o -2 2 1 6471.46 7334.02 183.51 o -1 2 1 208.81 75.23 36.91 o 0 2 1 1326.30 1142.65 434.21 o 1 2 1 9109.74 8571.56 1581.40 o 2 2 1 2836.35 2958.74 24.71 o 3 2 1 1628.81 1430.45 17.77 o 4 2 1 23.26 12.31 7.44 o 5 2 1 1734.69 1882.59 58.15 o 6 2 1 1.34 13.05 11.15 o 7 2 1 3.15 -3.57 11.65 o 8 2 1 504.91 485.25 23.03 o 9 2 1 1349.34 1254.55 37.35 o 10 2 1 868.16 917.02 36.82 o 11 2 1 537.27 566.19 32.72 o 12 2 1 990.50 1032.28 132.78 o 13 2 1 69.35 88.96 41.27 o 14 2 1 64.88 36.28 51.56 o -14 3 1 131.45 107.80 53.63 o -13 3 1 105.62 118.63 37.52 o -12 3 1 28.13 28.68 25.33 o -11 3 1 96.80 123.76 23.71 o -10 3 1 294.10 293.74 27.16 o -9 3 1 517.29 555.19 38.08 o -8 3 1 1231.37 1270.97 31.38 o -7 3 1 4882.97 4954.46 67.63 o 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18095.72 161.31 o -1 4 1 3504.57 3254.67 285.59 o 0 4 1 51.06 23.33 6.70 o 1 4 1 2.59 19.65 6.47 o 2 4 1 193.10 234.72 10.94 o 3 4 1 596.44 473.38 13.09 o 4 4 1 1586.59 1603.41 30.31 o 5 4 1 3064.25 3345.65 55.30 o 6 4 1 3416.44 3700.28 59.64 o 7 4 1 458.63 497.48 17.52 o 8 4 1 603.47 591.74 20.24 o 9 4 1 529.87 482.99 30.62 o 10 4 1 47.97 33.63 18.86 o 11 4 1 229.30 193.93 33.14 o 12 4 1 511.96 521.07 40.02 o 13 4 1 2.83 9.82 37.68 o -14 5 1 57.69 54.67 35.38 o -13 5 1 0.63 -34.75 34.75 o -12 5 1 165.87 202.86 26.02 o -11 5 1 37.29 5.48 22.84 o -10 5 1 1338.17 1320.46 49.97 o -9 5 1 440.39 389.77 28.48 o -8 5 1 87.80 95.23 13.70 o -7 5 1 2003.53 1925.21 40.51 o -6 5 1 332.57 343.02 17.41 o -5 5 1 2642.68 2664.34 49.34 o -4 5 1 5550.13 5518.96 79.80 o -3 5 1 78.73 105.07 11.41 o -2 5 1 13089.40 13282.75 134.86 o -1 5 1 9023.76 8528.95 210.12 o 0 5 1 275.67 337.48 9.16 o 1 5 1 1508.36 1342.15 18.47 o 2 5 1 135.83 182.52 8.71 o 3 5 1 0.96 16.38 13.73 o 4 5 1 198.28 189.76 11.74 o 5 5 1 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