#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108859.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_2108859 _cell_angle_alpha 90.000 _cell_angle_beta 129.646 _cell_angle_gamma 90.000 _cell_length_a 36.5531 _cell_length_b 3.8547 _cell_length_c 28.6866 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7198 _cod_data_source_file xk5085200Ksup4.hkl _cod_data_source_block 200K _shelx_title ' 200K in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.18 _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 13360.47 13467.58 93.23 o 6 0 0 444.74 436.11 53.25 o 8 0 0 2009.79 1849.82 43.47 o 10 0 0 8162.52 8364.97 103.46 o 12 0 0 15451.73 14696.55 146.62 o 14 0 0 11203.48 10859.92 149.94 o 16 0 0 12152.81 12248.86 132.11 o 18 0 0 3878.52 3518.48 75.04 o 20 0 0 244.04 261.62 39.48 o 22 0 0 287.93 199.81 67.03 o 24 0 0 98.33 47.39 65.56 o 26 0 0 2084.50 2247.30 87.72 o 28 0 0 295.85 182.78 66.39 o 30 0 0 1794.15 1656.74 147.60 o 32 0 0 810.21 1002.16 140.43 o 34 0 0 2234.24 2530.55 175.07 o 36 0 0 721.74 1126.37 343.92 o 1 1 0 745.20 664.65 42.14 o 3 1 0 4938.23 4887.32 50.51 o 5 1 0 2157.38 2309.62 34.17 o 7 1 0 50832.65 52546.36 169.55 o 9 1 0 1003.85 948.94 28.86 o 11 1 0 19829.54 20117.93 118.01 o 13 1 0 2819.46 2830.14 38.50 o 15 1 0 5857.68 5668.17 79.11 o 17 1 0 5672.19 5922.54 168.64 o 19 1 0 7073.62 6833.72 67.95 o 21 1 0 747.79 826.95 51.39 o 23 1 0 6088.68 6155.20 99.12 o 25 1 0 5998.24 6004.29 98.19 o 27 1 0 7340.29 7526.49 104.70 o 29 1 0 1790.77 1754.91 83.96 o 31 1 0 2.19 -9.69 76.40 o 33 1 0 18.56 68.81 119.16 o 35 1 0 650.72 595.16 210.39 o 37 1 0 455.54 577.29 322.21 o 0 2 0 5418.41 4828.25 120.76 o 2 2 0 27449.10 27610.87 218.42 o 4 2 0 6205.35 5752.50 86.62 o 6 2 0 3774.39 3864.66 234.52 o 8 2 0 1.05 -4.46 32.11 o 10 2 0 4473.55 4441.08 113.71 o 12 2 0 1063.53 1071.27 38.00 o 14 2 0 5581.98 5538.43 89.45 o 16 2 0 371.98 341.03 33.37 o 18 2 0 3045.42 2822.41 93.94 o 20 2 0 1673.12 1593.03 72.01 o 22 2 0 414.34 379.56 31.45 o 24 2 0 115.11 137.44 48.20 o 26 2 0 721.69 587.32 79.52 o 28 2 0 436.09 443.43 76.26 o 30 2 0 666.27 583.77 82.45 o 32 2 0 1125.48 1418.88 132.73 o 34 2 0 6581.60 7284.82 541.66 o 1 3 0 429.81 416.79 39.21 o 3 3 0 259.95 275.76 41.00 o 5 3 0 5974.38 5642.64 111.37 o 7 3 0 712.51 683.53 49.71 o 9 3 0 31528.48 31104.70 402.58 o 11 3 0 491.00 581.94 54.80 o 13 3 0 1972.10 1886.58 70.42 o 15 3 0 2223.41 1948.65 125.75 o 17 3 0 863.19 915.93 62.54 o 19 3 0 0.85 44.75 65.64 o 21 3 0 4617.76 4505.60 130.97 o 23 3 0 214.79 142.17 119.87 o 25 3 0 2626.71 2677.76 161.89 o 27 3 0 805.32 674.99 123.72 o 29 3 0 263.23 226.00 104.50 o 31 3 0 63.49 -9.89 205.02 o 0 4 0 1868.99 1839.10 262.99 o 2 4 0 7427.16 7967.83 286.96 o 4 4 0 703.65 779.83 134.80 o 6 4 0 3038.54 3212.07 131.99 o 8 4 0 17.60 15.64 72.12 o 10 4 0 1244.98 1370.84 108.36 o 12 4 0 163.83 172.51 85.56 o 14 4 0 790.71 752.75 98.72 o 16 4 0 1324.23 1172.01 111.28 o 18 4 0 773.56 799.80 115.46 o 20 4 0 212.74 218.96 123.61 o 22 4 0 340.31 389.85 219.96 o 24 4 0 15.13 167.35 296.50 o 26 4 0 2.60 291.48 345.55 o 1 5 0 467.99 510.60 222.78 o 3 5 0 59.87 97.14 193.28 o 5 5 0 12.09 -29.22 188.97 o 7 5 0 177.27 166.79 195.61 o 9 5 0 2.10 3.06 181.14 o 11 5 0 194.90 -86.73 221.06 o 13 5 0 434.46 372.67 274.80 o -37 1 1 14.02 -155.89 273.38 o -35 1 1 307.13 379.51 127.37 o -33 1 1 115.88 180.66 88.98 o -31 1 1 863.61 788.45 88.84 o -29 1 1 4097.00 3893.27 110.62 o -27 1 1 5812.58 5782.80 94.21 o -25 1 1 87.57 51.72 41.45 o -23 1 1 1819.56 1764.26 43.46 o -21 1 1 1016.94 961.71 35.49 o -19 1 1 15.25 26.02 26.36 o -17 1 1 104.18 50.28 26.81 o -15 1 1 241.78 242.17 25.25 o -13 1 1 12919.96 13268.74 78.04 o -11 1 1 1772.59 1907.38 36.43 o -9 1 1 9689.92 10441.66 62.16 o -7 1 1 13902.40 14229.90 79.47 o -5 1 1 47835.61 49622.77 162.93 o -3 1 1 3989.88 3965.75 45.14 o -1 1 1 5.38 44.18 40.72 o 1 1 1 4578.36 4944.61 62.12 o 3 1 1 612.77 532.40 33.86 o 5 1 1 44.25 30.31 27.12 o 7 1 1 4616.42 4698.88 47.97 o 9 1 1 14.66 13.74 24.24 o 11 1 1 9721.20 9365.68 77.95 o 13 1 1 11898.45 12190.74 140.19 o 15 1 1 10394.07 10092.20 96.67 o 17 1 1 2602.42 2559.92 42.42 o 19 1 1 436.39 366.52 34.84 o 21 1 1 6215.64 5726.10 105.84 o 23 1 1 3106.09 3404.27 80.24 o 25 1 1 331.60 364.76 41.51 o 27 1 1 10.88 6.44 52.54 o 29 1 1 92.68 153.46 60.73 o 31 1 1 572.28 471.63 95.55 o 33 1 1 1347.31 1142.77 137.93 o 35 1 1 1329.33 1107.36 336.05 o -34 2 1 970.95 864.55 208.67 o -32 2 1 1217.09 1413.01 112.79 o -30 2 1 0.56 39.03 70.73 o -28 2 1 174.60 152.72 68.86 o -26 2 1 1070.22 1107.05 88.99 o -24 2 1 709.99 762.03 47.61 o -22 2 1 471.01 372.33 36.21 o -20 2 1 6070.81 6026.31 110.84 o -18 2 1 126.26 151.55 32.44 o -16 2 1 102.89 88.31 30.71 o -14 2 1 216.48 190.58 30.18 o -12 2 1 576.70 588.56 36.51 o -10 2 1 1.27 14.09 31.70 o -8 2 1 21151.32 21417.56 174.66 o -6 2 1 1.22 5.56 31.34 o -4 2 1 5054.86 5138.31 80.91 o -2 2 1 3196.53 3549.38 62.10 o 0 2 1 4029.74 3729.86 65.90 o 2 2 1 3343.78 3115.59 191.58 o 4 2 1 23159.78 23259.99 284.27 o 6 2 1 7069.13 7129.90 86.34 o 8 2 1 16.48 10.15 25.82 o 10 2 1 1032.79 864.69 35.83 o 12 2 1 10694.42 10963.93 100.33 o 14 2 1 509.66 440.26 35.04 o 16 2 1 3682.96 3426.73 82.57 o 18 2 1 44.94 5.20 30.09 o 20 2 1 3095.94 2864.92 132.42 o 22 2 1 2446.75 2207.62 115.21 o 24 2 1 2729.37 2790.74 92.98 o 26 2 1 705.25 746.81 80.23 o 28 2 1 748.80 865.30 85.76 o 30 2 1 347.14 349.14 104.85 o 32 2 1 984.71 740.16 132.15 o -33 3 1 72.50 -286.96 286.96 o -31 3 1 356.10 345.57 134.05 o -29 3 1 15.21 100.99 107.88 o -27 3 1 72.30 136.03 117.07 o -25 3 1 500.75 473.19 119.68 o -23 3 1 470.41 468.16 124.01 o -21 3 1 784.77 720.67 78.41 o -19 3 1 1706.69 1628.15 75.07 o -17 3 1 41.99 27.57 49.17 o -15 3 1 787.35 668.34 58.57 o -13 3 1 51.68 79.05 45.18 o -11 3 1 6344.12 6376.65 107.91 o -9 3 1 1573.11 1594.37 61.27 o -7 3 1 0.88 -6.33 34.11 o -5 3 1 373.37 385.42 54.93 o -3 3 1 567.25 498.62 32.31 o -1 3 1 63.79 87.80 32.37 o 1 3 1 436.93 417.72 39.52 o 3 3 1 1.77 2.69 48.45 o 5 3 1 4853.87 4662.38 87.92 o 7 3 1 8962.98 8820.48 123.77 o 9 3 1 181.53 210.52 49.03 o 11 3 1 1387.61 1344.93 66.54 o 13 3 1 0.33 -4.69 44.91 o 15 3 1 1696.45 1723.86 69.14 o 17 3 1 9330.24 9562.70 136.85 o 19 3 1 372.40 464.50 84.27 o 21 3 1 1439.32 1218.23 108.37 o 23 3 1 1669.02 2043.35 164.11 o 25 3 1 828.61 728.54 125.62 o 27 3 1 84.22 102.27 103.36 o 29 3 1 921.67 949.85 135.71 o 31 3 1 2643.37 2748.68 275.84 o -24 4 1 88.27 21.49 282.71 o -22 4 1 1873.94 2024.20 196.58 o -20 4 1 539.96 494.44 136.06 o -18 4 1 5706.75 5844.86 188.69 o -16 4 1 69.16 95.33 86.82 o -14 4 1 4282.69 4034.95 161.16 o -12 4 1 679.16 720.39 101.50 o -10 4 1 859.40 838.91 99.08 o -8 4 1 14.90 -22.64 76.77 o -6 4 1 6.64 13.77 61.25 o -4 4 1 1624.81 1597.78 83.70 o -2 4 1 44.13 8.06 80.00 o 0 4 1 299.05 334.67 81.94 o 2 4 1 1979.04 1925.06 120.81 o 4 4 1 76.65 132.40 77.74 o 6 4 1 422.30 416.75 124.63 o 8 4 1 18.97 60.17 76.76 o 10 4 1 564.03 658.93 96.14 o 12 4 1 0.10 1.32 79.21 o 14 4 1 1593.39 1472.17 105.87 o 16 4 1 55.09 7.36 80.21 o 18 4 1 909.11 1099.73 136.43 o 20 4 1 8.01 52.79 168.40 o 22 4 1 517.03 756.80 214.06 o 24 4 1 1014.75 1155.85 346.99 o -13 5 1 54.33 66.84 186.21 o -11 5 1 647.25 627.55 198.99 o -9 5 1 1937.10 2202.01 270.57 o -7 5 1 158.22 65.42 172.29 o -5 5 1 374.14 513.18 192.59 o -3 5 1 0.82 -28.44 195.22 o -1 5 1 670.26 751.56 243.93 o 1 5 1 26.11 118.10 292.42 o 3 5 1 852.73 1253.79 240.11 o 5 5 1 105.91 218.83 235.07 o 7 5 1 1646.35 1891.17 241.20 o 9 5 1 91.89 168.82 185.09 o 11 5 1 20.20 -55.02 294.30 o -38 0 2 399.45 48.55 245.94 o -36 0 2 4.02 32.44 131.12 o -34 0 2 712.09 756.58 136.88 o -32 0 2 2108.82 2102.03 161.12 o -30 0 2 583.57 422.10 79.19 o -28 0 2 717.94 705.27 72.70 o -26 0 2 591.64 620.66 70.06 o -24 0 2 18892.97 18867.61 250.88 o -22 0 2 69.47 67.09 54.33 o -20 0 2 44789.53 44528.21 712.02 o -18 0 2 36.88 33.06 34.35 o -16 0 2 9414.54 8286.81 121.28 o -14 0 2 8497.28 9562.41 123.40 o -12 0 2 27544.00 26480.62 151.54 o -10 0 2 17745.79 18504.54 126.07 o -8 0 2 36857.63 35632.21 278.55 o -6 0 2 684.05 747.59 67.79 o -4 0 2 27519.42 27706.97 162.24 o 2 0 2 965.24 1062.50 39.02 o 4 0 2 12128.04 12185.80 119.25 o 6 0 2 3649.38 3215.79 39.06 o 8 0 2 3488.82 3206.10 48.13 o 10 0 2 15084.58 15939.10 128.79 o 12 0 2 1654.26 1835.37 62.47 o 14 0 2 8917.45 8918.56 182.26 o 16 0 2 1993.48 1869.77 47.40 o 18 0 2 185.76 116.69 28.85 o 20 0 2 1975.06 1884.18 64.43 o 22 0 2 5405.34 5459.61 132.04 o 24 0 2 4844.91 4449.94 100.47 o 26 0 2 280.25 344.17 50.14 o 28 0 2 30226.46 30866.47 443.68 o 30 0 2 578.92 596.14 117.12 o 32 0 2 9989.29 9973.29 759.68 o 34 0 2 18.79 213.20 279.16 o -39 1 2 1633.02 2096.86 439.33 o -37 1 2 30.91 48.89 159.66 o -35 1 2 1187.60 1413.68 118.58 o -33 1 2 145.41 67.21 80.29 o -31 1 2 7240.73 7529.97 180.70 o -29 1 2 1447.21 1320.73 74.07 o -27 1 2 13993.13 13824.00 153.32 o -25 1 2 208.51 195.06 35.49 o -23 1 2 1823.14 1849.61 52.43 o -21 1 2 2323.99 2447.48 50.77 o -19 1 2 2644.35 2505.74 116.15 o -17 1 2 1299.66 1414.90 45.28 o -15 1 2 2067.11 1902.78 35.24 o -13 1 2 19.64 51.53 25.11 o -11 1 2 9071.41 9856.55 63.81 o -9 1 2 21449.36 21450.11 100.53 o -7 1 2 10099.85 10826.66 61.81 o -5 1 2 5366.09 5686.81 74.86 o -3 1 2 49955.00 52833.02 359.10 o -1 1 2 5963.07 6544.09 136.01 o 1 1 2 70153.58 72498.72 301.18 o 3 1 2 163364.59 164793.08 508.25 o 5 1 2 1174.31 1287.07 34.55 o 7 1 2 54863.39 56036.76 142.89 o 9 1 2 613.27 647.03 27.03 o 11 1 2 2701.28 2386.61 46.65 o 13 1 2 5434.63 5473.69 64.05 o 15 1 2 268.90 281.12 28.23 o 17 1 2 2187.62 2094.52 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2863.60 126.24 o 12 2 2 1064.08 889.06 37.06 o 14 2 2 6182.41 6122.87 85.47 o 16 2 2 3870.51 3956.35 67.08 o 18 2 2 734.79 664.51 50.93 o 20 2 2 54.77 80.10 39.17 o 22 2 2 1729.14 1641.43 57.54 o 24 2 2 692.31 522.44 75.60 o 26 2 2 148.93 178.42 70.76 o 28 2 2 1.87 27.32 71.17 o 30 2 2 6006.65 6095.64 203.03 o 32 2 2 1947.92 2096.16 349.15 o -33 3 2 2314.69 2706.97 278.94 o -31 3 2 50.32 87.72 107.62 o -29 3 2 3037.71 3096.58 177.43 o -27 3 2 853.25 850.34 127.16 o -25 3 2 2803.16 2754.00 161.23 o -23 3 2 145.85 207.18 66.95 o -21 3 2 2486.16 2400.99 108.03 o -19 3 2 2422.36 2421.99 84.32 o -17 3 2 1257.34 1400.88 70.19 o -15 3 2 933.23 782.91 64.85 o -13 3 2 3428.93 3335.26 105.86 o -11 3 2 3874.72 3821.92 93.50 o -9 3 2 1414.34 1445.59 77.38 o -7 3 2 3011.09 3216.60 126.60 o -5 3 2 640.30 661.55 55.65 o -3 3 2 377.92 256.92 42.80 o -1 3 2 215.63 221.97 29.82 o 1 3 2 2248.73 2314.31 73.41 o 3 3 2 2186.42 2259.55 75.74 o 5 3 2 8836.48 8681.92 118.78 o 7 3 2 1600.17 1540.83 61.47 o 9 3 2 484.92 409.75 48.80 o 11 3 2 999.37 895.52 57.49 o 13 3 2 7433.69 6931.43 187.53 o 15 3 2 20.27 9.03 48.24 o 17 3 2 156.98 101.35 56.60 o 19 3 2 4551.03 4509.16 130.61 o 21 3 2 169.09 215.43 119.37 o 23 3 2 2662.25 2439.07 179.40 o 25 3 2 7.49 -33.82 110.03 o 27 3 2 264.06 168.30 105.89 o 29 3 2 4.65 53.29 131.30 o -26 4 2 2349.52 2201.47 334.43 o -24 4 2 45.59 77.23 181.38 o -22 4 2 1461.09 1569.13 191.34 o -20 4 2 350.20 370.85 137.22 o -18 4 2 1884.50 2125.87 132.30 o -16 4 2 7.64 -11.16 85.93 o -14 4 2 5164.70 5255.30 178.34 o -12 4 2 1004.24 717.60 97.85 o -10 4 2 1672.09 1790.48 122.31 o -8 4 2 781.83 803.69 83.77 o -6 4 2 614.81 745.62 77.21 o -4 4 2 163.24 210.35 62.30 o -2 4 2 6778.78 6667.85 186.00 o 0 4 2 443.73 441.04 89.87 o 2 4 2 1275.44 1402.34 108.23 o 4 4 2 164.18 136.98 84.04 o 6 4 2 137.69 115.71 86.66 o 8 4 2 35.08 59.62 86.01 o 10 4 2 177.93 202.11 93.58 o 12 4 2 51.03 -14.51 96.16 o 14 4 2 0.67 76.71 96.51 o 16 4 2 290.55 321.99 129.24 o 18 4 2 311.78 333.22 153.03 o 20 4 2 692.32 706.74 176.36 o 22 4 2 75.83 455.44 286.77 o 24 4 2 92.23 -305.30 305.30 o -13 5 2 20.54 -184.03 184.03 o -11 5 2 0.04 164.69 174.12 o -9 5 2 1.69 -31.00 180.96 o -7 5 2 215.41 98.56 200.99 o -5 5 2 31.44 204.81 201.97 o -3 5 2 246.02 93.70 218.05 o -1 5 2 315.95 263.85 283.41 o 1 5 2 458.53 724.18 208.71 o 3 5 2 622.60 552.95 227.12 o 5 5 2 967.67 795.15 209.36 o 7 5 2 150.83 98.56 189.41 o 9 5 2 2236.75 2305.58 248.86 o 11 5 2 6.21 -121.97 248.82 o -39 1 3 18.57 -23.24 310.59 o -37 1 3 93.93 100.02 116.69 o -35 1 3 66.52 97.80 94.17 o -33 1 3 162.49 242.94 82.82 o -31 1 3 1643.90 1691.15 82.89 o -29 1 3 190.73 183.21 35.96 o -27 1 3 110.02 62.30 33.24 o -25 1 3 2460.24 2480.57 76.87 o -23 1 3 454.66 468.19 38.44 o -21 1 3 10.94 31.74 27.00 o -19 1 3 2202.70 2208.62 96.75 o -17 1 3 1031.29 1120.75 37.10 o -15 1 3 5355.69 5690.56 58.15 o -13 1 3 15090.50 15966.42 119.71 o -11 1 3 18969.70 20010.97 102.14 o -9 1 3 8145.23 7629.35 69.84 o -7 1 3 40661.39 39907.02 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