#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108860.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_2108860 _cell_angle_alpha 90.000 _cell_angle_beta 129.689 _cell_angle_gamma 90.000 _cell_length_a 36.5749 _cell_length_b 3.8697 _cell_length_c 28.7230 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7213 _cod_data_source_file xk5085250Ksup5.hkl _cod_data_source_block 250K _shelx_title ' 250K in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.75 _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 4 0 0 13745.97 14004.35 103.86 o 6 0 0 467.11 493.56 56.37 o 8 0 0 1898.02 1755.34 43.22 o 10 0 0 7922.34 8322.58 74.82 o 12 0 0 14824.75 14242.80 102.24 o 14 0 0 10787.80 10560.27 171.42 o 16 0 0 11523.09 11512.93 121.16 o 18 0 0 3490.92 3203.81 73.05 o 20 0 0 251.37 259.48 39.51 o 22 0 0 206.86 194.91 66.96 o 24 0 0 57.84 81.68 66.34 o 26 0 0 1705.81 1887.36 84.05 o 28 0 0 256.03 246.60 68.00 o 30 0 0 1543.76 1485.25 149.75 o 32 0 0 659.30 802.82 134.35 o 34 0 0 1791.08 1897.73 163.42 o 36 0 0 566.51 529.35 302.99 o 1 1 0 762.26 721.40 44.03 o 3 1 0 4743.13 4795.11 50.32 o 5 1 0 2075.89 2193.53 34.07 o 7 1 0 49659.32 50768.76 231.21 o 9 1 0 928.46 878.38 28.85 o 11 1 0 19101.37 19296.73 116.68 o 13 1 0 2672.61 2675.81 38.27 o 15 1 0 5625.52 5259.01 79.22 o 17 1 0 5400.61 5689.15 90.86 o 19 1 0 6390.54 6375.52 100.06 o 21 1 0 661.97 706.15 49.54 o 23 1 0 5195.65 5238.00 94.40 o 25 1 0 5447.83 5508.93 96.57 o 27 1 0 6613.32 6952.74 101.89 o 29 1 0 1565.94 1543.87 84.12 o 31 1 0 0.80 -26.44 79.38 o 33 1 0 27.87 71.76 99.98 o 35 1 0 503.22 720.63 207.75 o 37 1 0 328.73 109.76 290.77 o 0 2 0 5271.82 4889.75 124.80 o 2 2 0 26388.92 26330.43 345.82 o 4 2 0 5958.21 5418.06 84.77 o 6 2 0 3507.09 3453.50 218.55 o 8 2 0 3.74 24.62 31.74 o 10 2 0 4173.35 4179.73 67.70 o 12 2 0 957.14 1009.71 37.68 o 14 2 0 5107.70 5037.52 70.67 o 16 2 0 326.67 317.06 33.35 o 18 2 0 2631.85 2377.05 88.64 o 20 2 0 1713.08 1685.85 76.86 o 22 2 0 419.10 383.05 31.88 o 24 2 0 103.18 115.34 49.10 o 26 2 0 517.90 423.32 77.18 o 28 2 0 337.78 370.36 77.44 o 30 2 0 543.27 502.86 83.52 o 32 2 0 844.07 1084.76 125.46 o 34 2 0 5387.63 6070.32 352.89 o 1 3 0 392.34 362.53 38.36 o 3 3 0 227.06 227.98 39.85 o 5 3 0 5218.81 5158.89 140.98 o 7 3 0 552.01 522.77 48.67 o 9 3 0 27140.25 26500.81 365.79 o 11 3 0 419.89 446.68 53.27 o 13 3 0 1653.96 1739.72 68.28 o 15 3 0 2111.09 1903.89 120.33 o 17 3 0 690.21 645.58 58.80 o 19 3 0 1.33 -4.47 60.10 o 21 3 0 3790.76 4105.18 127.99 o 23 3 0 155.26 272.04 122.38 o 25 3 0 2070.71 2234.40 156.08 o 27 3 0 707.29 695.34 121.19 o 29 3 0 221.38 101.66 102.80 o 31 3 0 60.08 -62.78 205.42 o 0 4 0 1672.96 1796.86 228.95 o 2 4 0 5966.67 6045.06 237.78 o 4 4 0 624.39 659.98 134.96 o 6 4 0 2548.75 2600.53 123.62 o 8 4 0 15.13 -21.13 74.91 o 10 4 0 1024.28 1112.56 104.16 o 12 4 0 142.09 165.71 82.86 o 14 4 0 568.83 518.19 90.32 o 16 4 0 1008.46 914.64 119.63 o 18 4 0 696.38 858.80 120.25 o 20 4 0 140.39 180.99 124.48 o 22 4 0 239.70 129.12 149.45 o 24 4 0 5.81 125.01 287.38 o 26 4 0 0.53 -23.89 336.86 o 1 5 0 345.12 138.57 162.48 o 3 5 0 45.41 42.82 194.65 o 5 5 0 9.27 -3.11 186.52 o 7 5 0 131.80 180.17 203.91 o 9 5 0 0.56 -160.99 183.02 o 11 5 0 139.75 284.49 180.44 o 13 5 0 331.28 495.88 286.50 o -37 1 1 19.45 -208.26 277.18 o -35 1 1 196.26 187.08 120.09 o -33 1 1 149.62 177.26 92.32 o -31 1 1 682.52 644.83 86.16 o -29 1 1 3611.21 3526.93 109.18 o -27 1 1 5268.48 5266.78 73.88 o -25 1 1 94.01 82.40 41.64 o -23 1 1 1672.78 1596.84 43.12 o -21 1 1 887.62 828.82 34.61 o 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575.11 608.35 46.82 o -22 2 1 376.15 277.61 36.35 o -20 2 1 5480.26 5471.20 83.67 o -18 2 1 108.97 89.59 31.86 o -16 2 1 68.82 65.50 31.56 o -14 2 1 243.21 206.56 31.79 o -12 2 1 523.09 535.08 36.91 o -10 2 1 2.36 12.66 31.67 o -8 2 1 19654.65 19597.52 244.45 o -6 2 1 7.00 -0.00 31.91 o -4 2 1 4731.95 4650.50 253.33 o -2 2 1 3078.23 3372.35 61.45 o 0 2 1 3761.73 3355.35 64.87 o 2 2 1 2959.77 2799.19 158.49 o 4 2 1 22020.37 22139.62 210.07 o 6 2 1 6680.22 6636.97 101.61 o 8 2 1 26.08 28.11 26.00 o 10 2 1 852.12 758.56 38.30 o 12 2 1 9975.58 10108.18 112.44 o 14 2 1 511.97 438.93 32.82 o 16 2 1 3286.04 3189.60 70.43 o 18 2 1 54.74 19.79 30.08 o 20 2 1 2645.14 2416.43 130.97 o 22 2 1 2022.97 1888.75 93.92 o 24 2 1 2195.55 2092.98 85.64 o 26 2 1 531.06 489.58 77.03 o 28 2 1 500.63 636.45 82.84 o 30 2 1 208.23 223.19 103.02 o 32 2 1 725.07 585.57 136.35 o -33 3 1 37.08 -109.58 295.11 o -31 3 1 252.13 188.36 132.71 o -29 3 1 5.28 -62.32 116.29 o -27 3 1 69.60 142.37 120.10 o -25 3 1 387.71 285.25 115.86 o -23 3 1 404.69 365.59 127.94 o -21 3 1 693.51 717.84 78.31 o -19 3 1 1603.97 1593.71 75.16 o -17 3 1 44.03 53.62 50.12 o -15 3 1 602.33 563.26 55.49 o -13 3 1 64.64 50.47 44.28 o -11 3 1 5670.78 5637.70 103.33 o -9 3 1 1450.06 1417.27 59.93 o -7 3 1 4.02 7.94 35.90 o -5 3 1 374.03 368.01 27.09 o -3 3 1 512.82 484.58 28.50 o -1 3 1 75.60 73.44 31.55 o 1 3 1 432.39 422.69 40.12 o 3 3 1 5.61 -3.27 49.63 o 5 3 1 4268.80 4112.68 84.41 o 7 3 1 8061.48 7943.40 115.74 o 9 3 1 188.23 194.65 49.95 o 11 3 1 1188.24 1111.78 59.57 o 13 3 1 0.27 8.51 44.56 o 15 3 1 1581.40 1560.94 66.86 o 17 3 1 7903.44 8227.64 136.52 o 19 3 1 300.89 314.00 71.46 o 21 3 1 1359.65 1306.99 111.91 o 23 3 1 1301.73 1348.77 145.95 o 25 3 1 667.29 505.83 117.71 o 27 3 1 72.74 229.04 107.74 o 29 3 1 740.35 771.01 132.99 o 31 3 1 2029.76 2197.85 510.08 o -24 4 1 71.63 14.28 189.96 o -22 4 1 1500.82 1445.28 178.69 o -20 4 1 393.81 348.94 134.34 o -18 4 1 4715.56 4881.04 176.77 o -16 4 1 45.32 43.96 87.26 o 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738.84 34.71 o 14 2 2 5745.56 5800.09 97.99 o 16 2 2 3325.66 3338.47 68.93 o 18 2 2 682.12 658.20 49.74 o 20 2 2 59.68 54.55 37.97 o 22 2 2 1475.40 1340.20 61.33 o 24 2 2 537.46 521.42 78.56 o 26 2 2 97.17 173.31 71.64 o 28 2 2 1.47 -21.86 73.55 o 30 2 2 5020.85 5290.93 192.77 o 32 2 2 1609.98 2031.48 342.85 o -33 3 2 1667.53 1796.20 260.94 o -31 3 2 55.82 125.65 113.20 o -29 3 2 2237.98 2071.94 160.58 o -27 3 2 742.52 841.30 125.89 o -25 3 2 2175.12 2281.31 154.74 o -23 3 2 100.20 105.55 64.70 o -21 3 2 2091.00 2156.70 106.47 o -19 3 2 1915.68 1849.04 78.67 o -17 3 2 969.74 962.61 73.06 o -15 3 2 831.98 650.70 79.99 o -13 3 2 2853.43 2682.76 78.88 o -11 3 2 3197.46 3161.86 88.74 o -9 3 2 1246.51 1207.02 49.28 o -7 3 2 2771.48 2622.09 107.55 o -5 3 2 582.31 634.82 54.17 o -3 3 2 365.66 367.18 44.17 o -1 3 2 187.47 165.38 29.69 o 1 3 2 2045.03 2143.07 64.14 o 3 3 2 1983.71 1968.24 73.20 o 5 3 2 7781.47 7738.27 114.10 o 7 3 2 1496.68 1431.64 60.24 o 9 3 2 426.19 385.36 49.34 o 11 3 2 870.79 723.68 55.73 o 13 3 2 6609.78 6414.46 151.45 o 15 3 2 15.89 8.58 46.87 o 17 3 2 196.05 144.84 58.65 o 19 3 2 3871.86 4043.14 126.68 o 21 3 2 151.94 166.50 117.35 o 23 3 2 2220.52 2177.93 173.95 o 25 3 2 7.36 41.24 110.99 o 27 3 2 174.94 52.15 106.59 o 29 3 2 4.63 54.64 125.26 o -26 4 2 1819.50 1830.05 297.15 o -24 4 2 23.24 37.35 175.89 o -22 4 2 1058.87 1331.32 176.49 o -20 4 2 326.59 427.51 140.92 o -18 4 2 1390.42 1549.56 124.89 o -16 4 2 11.76 14.89 86.75 o -14 4 2 4403.60 4401.02 168.90 o -12 4 2 744.35 571.47 95.62 o -10 4 2 1325.74 1436.59 115.88 o -8 4 2 707.19 778.29 84.59 o -6 4 2 494.00 552.77 74.33 o -4 4 2 119.27 80.42 59.65 o -2 4 2 5588.01 5741.76 132.45 o 0 4 2 396.40 388.19 88.89 o 2 4 2 993.12 1075.08 104.36 o 4 4 2 135.35 172.03 80.44 o 6 4 2 114.10 169.05 85.03 o 8 4 2 27.39 35.51 86.52 o 10 4 2 146.31 131.75 71.25 o 12 4 2 39.66 2.62 76.67 o 14 4 2 0.58 -20.70 78.99 o 16 4 2 239.25 266.56 133.53 o 18 4 2 235.45 360.63 148.21 o 20 4 2 576.96 677.59 172.92 o 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