#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108857.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_2108857 _cell_angle_alpha 90.000 _cell_angle_beta 129.573 _cell_angle_gamma 90.000 _cell_length_a 36.5224 _cell_length_b 3.8282 _cell_length_c 28.6392 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7207 _cod_data_source_file xk5085100Ksup2.hkl _cod_data_source_block 100K _shelx_title ' 100K in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.28 _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 6 0 0 381.54 437.18 81.51 o 8 0 0 2317.17 2265.53 50.84 o 10 0 0 8285.61 8825.11 100.76 o 12 0 0 16570.61 15609.17 115.10 o 14 0 0 11464.67 11273.70 132.22 o 16 0 0 14235.14 14117.66 225.37 o 18 0 0 4752.00 4450.87 91.19 o 20 0 0 208.32 239.31 46.70 o 22 0 0 480.02 407.20 77.60 o 24 0 0 209.34 207.02 75.27 o 26 0 0 2961.20 3082.28 97.99 o 28 0 0 391.45 262.07 73.29 o 30 0 0 2537.48 2333.64 180.92 o 32 0 0 1183.24 1176.52 160.71 o 34 0 0 3244.87 3508.08 262.66 o 36 0 0 1223.47 1080.44 366.45 o 1 1 0 712.98 625.96 52.67 o 3 1 0 5364.48 5278.36 66.10 o 5 1 0 2287.97 2402.25 42.44 o 7 1 0 53762.60 55781.61 228.77 o 9 1 0 1081.81 1059.37 36.48 o 11 1 0 20945.71 21624.85 131.88 o 13 1 0 3006.04 3070.00 42.86 o 15 1 0 6315.96 6205.68 81.32 o 17 1 0 6302.48 6808.03 108.38 o 19 1 0 8240.24 7922.37 151.65 o 21 1 0 971.63 1059.06 62.29 o 23 1 0 8353.01 8164.69 120.59 o 25 1 0 7157.22 6903.75 108.42 o 27 1 0 9044.34 9057.80 145.91 o 29 1 0 2310.93 2194.51 98.74 o 31 1 0 24.45 55.33 91.56 o 33 1 0 4.39 54.90 135.52 o 35 1 0 983.95 926.42 241.62 o 37 1 0 685.77 830.99 347.31 o 0 2 0 6099.73 5277.65 102.70 o 2 2 0 29632.62 29542.58 419.24 o 4 2 0 6601.17 6109.40 99.31 o 6 2 0 4559.24 4704.71 73.11 o 8 2 0 9.89 14.13 41.20 o 10 2 0 5419.20 5402.25 70.98 o 12 2 0 1183.27 1170.77 45.54 o 14 2 0 6509.21 6439.91 90.60 o 16 2 0 428.07 448.46 40.91 o 18 2 0 3945.41 3723.81 67.39 o 20 2 0 1641.26 1622.03 64.72 o 22 2 0 390.12 321.01 47.15 o 24 2 0 144.20 138.06 57.46 o 26 2 0 1373.14 1236.77 96.70 o 28 2 0 710.04 717.95 93.55 o 30 2 0 927.21 679.14 97.20 o 32 2 0 2027.71 2048.26 153.99 o 34 2 0 9486.92 10336.22 671.45 o 1 3 0 484.11 419.55 44.89 o 3 3 0 322.73 309.88 46.87 o 5 3 0 7387.72 6816.37 248.89 o 7 3 0 950.65 883.88 57.81 o 9 3 0 41194.82 39865.33 440.50 o 11 3 0 665.42 651.23 62.52 o 13 3 0 2590.70 2673.80 88.57 o 15 3 0 2363.00 2314.99 89.57 o 17 3 0 1245.37 1172.14 76.53 o 19 3 0 1.16 -18.58 74.94 o 21 3 0 6623.10 6284.35 179.82 o 23 3 0 376.01 420.49 137.33 o 25 3 0 4162.62 4247.11 198.27 o 27 3 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234.15 251.50 31.43 o -13 1 1 13580.74 13937.27 151.40 o -11 1 1 2096.35 2222.26 41.59 o -9 1 1 9604.31 10262.69 66.31 o -7 1 1 14133.45 14451.98 78.86 o -5 1 1 50116.93 52851.68 223.44 o -3 1 1 3971.38 4071.75 63.23 o -1 1 1 2.67 39.82 48.55 o 1 1 1 4742.71 5268.61 71.76 o 3 1 1 512.55 422.82 42.56 o 5 1 1 68.10 49.62 35.92 o 7 1 1 4765.26 4755.70 53.59 o 9 1 1 7.94 31.88 29.35 o 11 1 1 10295.09 10079.26 112.21 o 13 1 1 12856.56 12945.31 113.84 o 15 1 1 12139.76 12035.75 132.95 o 17 1 1 3129.35 3084.55 49.39 o 19 1 1 585.12 520.70 42.68 o 21 1 1 7613.81 7198.62 113.33 o 23 1 1 3895.49 3870.19 88.63 o 25 1 1 606.31 565.85 57.79 o 27 1 1 2.06 1.24 53.67 o 29 1 1 249.96 313.97 74.94 o 31 1 1 901.79 840.43 121.01 o 33 1 1 2246.91 2021.04 220.84 o 35 1 1 2233.03 2327.33 436.78 o -34 2 1 1630.06 1854.58 266.92 o -32 2 1 2069.94 2083.67 138.37 o -30 2 1 9.64 48.71 87.33 o -28 2 1 286.70 207.07 85.04 o -26 2 1 1622.53 1581.96 110.97 o -24 2 1 1097.38 1127.30 56.77 o -22 2 1 627.01 542.72 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780.80 144.65 o -21 3 1 1122.95 1113.65 92.90 o -19 3 1 1932.45 1991.20 83.35 o -17 3 1 38.96 61.47 63.58 o -15 3 1 1452.33 1325.93 78.16 o -13 3 1 18.66 5.25 58.69 o -11 3 1 8007.59 7734.13 119.11 o -9 3 1 1970.88 1898.07 84.04 o -7 3 1 8.81 222.71 85.62 o -5 3 1 322.94 327.80 63.01 o -3 3 1 577.13 403.08 58.69 o -1 3 1 46.41 39.92 38.55 o 1 3 1 487.86 421.08 46.67 o 3 3 1 4.18 22.76 57.78 o 5 3 1 6533.05 6104.18 170.60 o 7 3 1 10876.52 10635.08 189.73 o 9 3 1 206.50 195.05 56.06 o 11 3 1 1955.04 1838.75 73.50 o 13 3 1 23.17 19.89 51.19 o 15 3 1 1885.06 1809.20 79.97 o 17 3 1 12191.26 12317.44 184.54 o 19 3 1 606.07 579.10 81.30 o 21 3 1 1574.17 1469.99 124.46 o 23 3 1 2497.89 2741.75 185.89 o 25 3 1 1187.30 1260.90 146.16 o 27 3 1 164.53 106.98 113.71 o 29 3 1 1394.94 1373.46 167.07 o 31 3 1 4146.85 4343.34 349.60 o -22 4 1 2715.50 2998.75 377.60 o -20 4 1 963.35 1119.74 168.92 o -18 4 1 8122.43 8509.57 225.00 o -16 4 1 207.60 109.17 99.29 o -14 4 1 7265.20 6965.50 205.14 o -12 4 1 830.69 883.67 110.07 o -10 4 1 1160.85 926.80 109.79 o -8 4 1 35.40 72.74 90.22 o -6 4 1 6.83 -19.41 70.92 o -4 4 1 2358.08 2364.01 182.07 o -2 4 1 88.76 55.43 141.15 o 0 4 1 505.15 499.97 144.93 o 2 4 1 2958.02 2976.37 193.51 o 4 4 1 150.38 138.68 128.45 o 6 4 1 387.14 420.09 131.63 o 8 4 1 98.96 -15.69 125.58 o 10 4 1 743.74 966.34 144.93 o 12 4 1 4.01 -31.33 117.79 o 14 4 1 2407.67 2230.82 145.57 o 16 4 1 70.16 132.82 108.70 o 18 4 1 1183.84 1413.58 205.06 o 20 4 1 3.43 79.95 171.30 o 22 4 1 799.24 783.86 325.05 o 24 4 1 1946.05 1904.17 400.86 o -13 5 1 120.68 224.56 277.73 o -11 5 1 1109.50 997.07 221.40 o -9 5 1 3799.63 4026.42 644.79 o -7 5 1 185.43 213.70 212.00 o -5 5 1 594.62 953.89 232.97 o -3 5 1 46.30 78.33 284.61 o -1 5 1 936.08 1080.92 250.12 o 1 5 1 54.95 -148.16 297.30 o 3 5 1 1382.43 1183.23 333.72 o 5 5 1 164.45 106.74 272.15 o 7 5 1 2780.22 3152.02 299.74 o 9 5 1 42.28 -80.85 191.51 o 11 5 1 55.44 -302.61 302.61 o -38 0 2 816.57 530.38 324.38 o -36 0 2 51.22 -0.20 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5203.98 5185.29 88.56 o 18 2 2 750.13 697.36 66.02 o 20 2 2 57.46 38.11 53.32 o 22 2 2 2247.32 2233.81 78.14 o 24 2 2 1190.41 1147.32 106.05 o 26 2 2 258.60 372.62 93.54 o 28 2 2 2.65 50.05 95.21 o 30 2 2 8746.56 8818.46 237.68 o 32 2 2 3037.29 2843.83 399.79 o -33 3 2 4167.47 4098.76 461.02 o -31 3 2 51.38 98.84 126.01 o -29 3 2 5339.53 5371.76 220.60 o -27 3 2 1142.09 1063.64 144.12 o -25 3 2 4364.87 4433.64 215.25 o -23 3 2 265.02 263.03 76.09 o -21 3 2 3356.52 3473.35 126.04 o -19 3 2 3617.11 3497.72 107.86 o -17 3 2 1827.15 1781.73 89.13 o -15 3 2 1240.20 1159.43 76.25 o -13 3 2 4862.94 4534.03 105.64 o -11 3 2 5197.93 5047.18 175.37 o -9 3 2 1680.32 1555.87 82.98 o -7 3 2 3476.93 3105.29 130.02 o -5 3 2 744.04 675.61 63.16 o -3 3 2 373.85 305.64 50.92 o -1 3 2 256.70 178.90 33.85 o 1 3 2 2694.40 2491.42 71.65 o 3 3 2 2762.33 2767.56 84.88 o 5 3 2 11241.67 10855.58 132.13 o 7 3 2 1677.04 1590.57 66.52 o 9 3 2 610.62 553.85 57.05 o 11 3 2 1284.14 1186.70 67.56 o 13 3 2 9630.41 9198.98 199.12 o 15 3 2 13.79 -7.63 53.61 o 17 3 2 81.20 24.86 63.30 o 19 3 2 6098.61 6509.44 193.12 o 21 3 2 234.00 296.84 129.43 o 23 3 2 3552.53 3596.11 203.39 o 25 3 2 4.46 -70.02 124.59 o 27 3 2 571.00 531.07 122.33 o 29 3 2 12.30 68.33 139.26 o -24 4 2 136.97 75.42 192.69 o -22 4 2 2583.72 2870.24 225.49 o -20 4 2 345.83 339.26 147.46 o -18 4 2 3237.05 3574.20 164.61 o -16 4 2 1.18 -70.28 99.34 o -14 4 2 6788.20 6853.43 324.77 o -12 4 2 1664.62 1618.77 129.61 o -10 4 2 2307.47 2443.03 139.46 o -8 4 2 945.23 936.49 95.39 o -6 4 2 881.16 923.59 89.80 o -4 4 2 297.91 199.17 72.04 o -2 4 2 10048.83 9447.13 495.53 o 0 4 2 584.73 528.39 102.30 o 2 4 2 1822.18 1791.65 125.42 o 4 4 2 187.95 176.18 97.50 o 6 4 2 223.51 140.46 101.15 o 8 4 2 49.17 106.12 125.17 o 10 4 2 316.12 241.94 128.10 o 12 4 2 81.84 -2.98 102.95 o 14 4 2 1.72 102.02 102.94 o 16 4 2 315.40 310.04 135.68 o 18 4 2 515.25 644.75 187.57 o 20 4 2 1018.92 968.57 237.30 o 22 4 2 111.86 485.54 303.71 o 24 4 2 145.39 -175.86 318.25 o -13 5 2 76.59 85.56 190.55 o -11 5 2 0.03 -114.49 248.58 o -9 5 2 5.56 -280.25 325.93 o -7 5 2 353.69 367.30 210.24 o -5 5 2 69.47 255.26 215.30 o -3 5 2 596.85 515.74 308.37 o -1 5 2 575.67 585.78 339.25 o 1 5 2 715.73 547.30 294.95 o 3 5 2 1188.71 1448.77 341.51 o 5 5 2 1680.56 1819.73 253.70 o 7 5 2 352.49 465.03 226.52 o 9 5 2 3591.85 3260.62 305.99 o -39 1 3 13.66 -156.28 309.94 o -37 1 3 110.50 69.58 129.68 o -35 1 3 82.45 56.94 114.12 o -33 1 3 261.76 253.87 93.63 o -31 1 3 2203.76 2238.44 99.95 o -29 1 3 304.13 238.19 41.39 o -27 1 3 144.61 110.01 39.38 o -25 1 3 3296.90 3288.73 70.09 o -23 1 3 610.29 592.51 45.92 o -21 1 3 9.32 17.07 33.52 o -19 1 3 2125.91 2269.55 52.67 o -17 1 3 904.22 1036.01 42.52 o -15 1 3 6101.51 6292.02 57.47 o -13 1 3 16432.18 17547.20 111.37 o -11 1 3 20124.47 21482.05 115.24 o -9 1 3 8621.97 8084.45 58.56 o -7 1 3 43467.85 42785.48 177.83 o -5 1 3 21951.53 22455.03 317.75 o -3 1 3 6717.51 7030.61 184.68 o -1 1 3 14584.00 14767.55 98.66 o 1 1 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