#------------------------------------------------------------------------------ #$Date: 2020-02-08 08:04:51 +0200 (Sat, 08 Feb 2020) $ #$Revision: 247978 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021973.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_2021973 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 24.1700 _cell_length_b 24.1700 _cell_length_c 12.9160 _exptl_crystal_F_000 3852.00 _reflns_d_resolution_high 0.7181 _cod_data_source_file ef3002Ibsup3.hkl _cod_data_source_block Ib _shelx_title ' exp_3466 in P6(3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 546.97 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, 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 0 1 -17 27.24 -160.75 365.44 o -1 2 -17 17434.48 16549.51 1092.89 o 0 2 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511.51 186.60 o -12 25 0 563.69 808.70 245.60 o -11 25 0 26.20 322.47 175.53 o -10 25 0 2489.71 2262.60 316.04 o -9 25 0 472.63 342.12 171.99 o -8 25 0 12259.61 12444.08 901.57 o -7 25 0 517.32 511.44 206.37 o -6 25 0 800.46 490.39 170.12 o -5 25 0 4097.73 4849.46 440.44 o -4 25 0 374.24 422.06 184.17 o -3 25 0 1294.16 2384.76 366.65 o -2 25 0 1013.16 1520.52 295.48 o -1 25 0 1827.25 2538.81 385.31 o 0 25 0 288.88 1585.75 322.61 o -25 26 0 6870.58 7275.87 627.68 o -24 26 0 1622.10 1452.26 306.49 o -23 26 0 1458.91 2212.59 495.52 o -22 26 0 3732.89 3845.21 422.92 o -21 26 0 2048.63 1698.74 295.80 o -20 26 0 455.73 739.49 267.21 o -19 26 0 6903.63 7363.84 527.72 o -18 26 0 1458.73 1711.51 239.23 o -17 26 0 3477.41 3486.63 327.54 o -16 26 0 447.67 571.82 160.72 o -15 26 0 292.85 210.41 214.05 o -14 26 0 7575.60 8060.51 590.06 o -13 26 0 5448.37 5344.62 487.20 o -12 26 0 7577.85 7934.84 597.41 o -11 26 0 292.80 244.25 198.96 o -10 26 0 447.81 621.81 192.79 o -9 26 0 3481.40 3866.42 424.27 o -8 26 0 1457.74 1730.76 250.26 o -7 26 0 6904.08 7557.72 566.79 o -6 26 0 456.03 236.00 245.96 o -5 26 0 2047.45 1905.59 289.06 o -4 26 0 3732.91 3322.45 509.71 o -3 26 0 1456.43 2445.20 427.50 o -2 26 0 1623.77 1458.82 392.01 o -1 26 0 6863.89 6626.63 596.84 o 0 26 0 675.48 2504.59 828.29 o -26 27 0 1189.31 1556.98 455.69 o -25 27 0 1192.02 1056.31 357.46 o -23 27 0 2126.75 2425.76 493.10 o -22 27 0 749.40 805.86 314.93 o -20 27 0 2779.03 3245.26 394.15 o -19 27 0 1586.91 1755.63 248.70 o -17 27 0 9475.91 9805.81 498.60 o -16 27 0 2929.14 2772.36 310.09 o -14 27 0 13768.29 14331.22 810.38 o -13 27 0 13760.40 14550.86 812.62 o -11 27 0 2930.63 2868.71 377.70 o -10 27 0 9468.47 9656.36 669.50 o -8 27 0 1589.35 1736.29 251.37 o -7 27 0 2777.27 2886.28 365.36 o -5 27 0 750.58 741.34 275.68 o -4 27 0 2125.09 2199.98 423.43 o -2 27 0 1193.08 1002.16 293.30 o -1 27 0 1187.35 1008.02 412.47 o -27 28 0 965.07 1424.16 623.60 o -26 28 0 599.14 431.06 276.85 o -25 28 0 1883.22 3071.99 558.63 o 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171.92 o -18 29 0 764.58 830.12 232.16 o -17 29 0 4372.50 4221.20 398.79 o -16 29 0 539.34 689.17 188.63 o -15 29 0 2803.13 3116.96 400.76 o -14 29 0 2802.83 2717.81 372.88 o -13 29 0 539.95 1383.91 290.62 o -12 29 0 4374.74 5004.23 513.47 o -11 29 0 764.31 681.88 311.29 o -10 29 0 201.83 320.39 141.28 o -9 29 0 4288.85 4465.13 405.64 o -8 29 0 320.19 146.61 169.79 o -7 29 0 3068.77 3403.15 435.05 o -6 29 0 99.85 -90.10 410.89 o -23 30 0 1692.26 1242.28 545.47 o -22 30 0 1021.92 1292.81 540.40 o -20 30 0 3771.10 3459.18 462.93 o -19 30 0 1051.21 941.92 274.90 o -17 30 0 9063.94 8915.81 580.52 o -16 30 0 2924.01 2806.73 343.14 o -14 30 0 2926.85 2332.64 362.96 o -13 30 0 9058.05 8136.67 656.73 o -11 30 0 1052.37 535.66 357.35 o -10 30 0 3765.86 3527.52 526.97 o -8 30 0 1023.62 932.67 291.86 o -7 30 0 1690.74 1001.70 462.75 o -23 31 0 683.41 961.87 497.98 o -22 31 0 461.13 -126.28 303.62 o -21 31 0 408.11 890.31 515.85 o -20 31 0 11296.34 11920.88 1442.07 o -19 31 0 323.06 396.22 228.82 o -18 31 0 796.99 621.37 430.62 o -17 31 0 282.10 648.67 210.24 o -16 31 0 1206.60 1635.16 313.00 o -15 31 0 1206.73 1117.97 318.60 o -14 31 0 281.88 196.31 467.04 o -13 31 0 796.92 646.04 293.80 o -12 31 0 323.60 752.91 222.91 o -11 31 0 11296.13 11707.05 952.47 o -10 31 0 408.68 422.04 232.76 o -9 31 0 461.92 358.20 340.09 o -22 32 0 90.53 354.40 358.42 o -21 32 0 1784.58 517.27 419.22 o -20 32 0 1439.59 1296.59 365.83 o -19 32 0 2138.32 2189.02 691.64 o -18 32 0 1906.59 1809.03 410.97 o -17 32 0 413.05 782.95 303.67 o -16 32 0 2073.44 1775.11 318.24 o -15 32 0 413.43 111.24 179.56 o -14 32 0 1905.11 1573.42 380.93 o -13 32 0 2135.74 2721.92 509.38 o -12 32 0 1441.46 870.87 453.53 o -20 33 0 1220.85 1576.03 598.50 o -19 33 0 4291.96 3722.07 871.12 o -17 33 0 1652.56 1700.17 580.85 o -16 33 0 1650.39 1468.07 508.25 o -14 33 0 4296.58 4396.95 936.18 o 0 1 1 2.94 7.64 32.09 o -1 2 1 726.44 584.34 49.63 o 0 2 1 6.78 30.52 20.12 o -2 3 1 596.66 635.31 66.64 o -1 3 1 596.52 535.77 42.46 o 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3762.39 103.56 o -1 9 1 10447.95 10015.93 185.61 o -9 10 1 5200.61 5106.78 127.85 o -8 10 1 1100.23 1001.37 56.27 o -7 10 1 2522.70 2291.19 82.17 o -6 10 1 3718.03 3577.68 103.94 o -5 10 1 1010.89 974.69 70.75 o -4 10 1 3719.18 3516.27 102.08 o -3 10 1 2521.77 2407.42 86.77 o -2 10 1 1098.33 1150.60 63.91 o -1 10 1 5201.29 5267.70 133.13 o 0 10 1 100.38 100.39 29.65 o -10 11 1 1597.88 1587.33 75.04 o -9 11 1 5942.87 5845.04 138.00 o -8 11 1 1488.55 1361.51 60.66 o -7 11 1 20953.30 21153.56 292.97 o -6 11 1 7070.73 7069.62 168.67 o -5 11 1 7072.01 7163.35 187.59 o -4 11 1 20941.17 20928.58 299.87 o -3 11 1 1487.76 1402.42 65.16 o -2 11 1 5945.20 5864.87 146.41 o -1 11 1 1597.17 1696.80 80.21 o 0 11 1 187.24 153.32 35.47 o -11 12 1 11492.99 11722.42 251.92 o -10 12 1 16377.32 15969.33 259.06 o -8 12 1 12287.96 12255.24 229.16 o -7 12 1 9101.78 8959.02 212.37 o -5 12 1 9099.86 8612.95 200.47 o -4 12 1 12288.68 11981.51 228.72 o -2 12 1 16375.63 16282.85 278.31 o -1 12 1 11491.69 11432.15 248.66 o -12 13 1 11813.31 11411.78 350.31 o -11 13 1 1884.49 1727.79 104.60 o -10 13 1 1008.72 973.59 73.28 o -9 13 1 3692.07 3613.87 128.14 o -8 13 1 6655.09 6488.05 166.97 o -7 13 1 5847.16 5878.91 171.24 o -6 13 1 5844.94 5572.49 140.33 o -5 13 1 6654.71 6505.11 182.11 o -4 13 1 3694.31 3581.99 119.53 o -3 13 1 1008.72 961.09 81.71 o -2 13 1 1884.13 1819.12 105.72 o -1 13 1 11815.47 11972.28 278.57 o 0 13 1 434.35 539.67 63.37 o -13 14 1 4634.05 4851.41 184.85 o -12 14 1 5524.84 5587.98 180.21 o -11 14 1 1837.12 1697.85 123.82 o -10 14 1 4629.07 4693.46 156.44 o -9 14 1 3692.27 3672.12 197.73 o -8 14 1 2827.70 2931.49 129.96 o -7 14 1 205.87 228.40 38.30 o -6 14 1 2827.48 2608.91 132.25 o -5 14 1 3691.94 3801.67 159.01 o -4 14 1 4632.43 4720.64 153.28 o -3 14 1 1836.38 1691.32 111.69 o -2 14 1 5523.80 5719.38 192.72 o -1 14 1 4630.08 4725.72 180.99 o 0 14 1 217.12 249.28 50.24 o -14 15 1 11398.01 11430.94 296.02 o -13 15 1 26048.59 25732.85 473.54 o -11 15 1 13438.94 13688.75 318.16 o -10 15 1 16050.37 15715.55 370.66 o -8 15 1 17303.00 16738.57 397.81 o -7 15 1 17304.00 16268.40 363.98 o -5 15 1 16051.09 16258.37 357.97 o -4 15 1 13435.78 14349.31 373.76 o -2 15 1 26048.26 25658.89 704.32 o -1 15 1 11395.68 11750.30 263.34 o -15 16 1 10699.36 10542.78 306.99 o -14 16 1 249.38 245.43 58.43 o -13 16 1 1129.36 1053.12 92.35 o -12 16 1 4637.33 4633.18 199.99 o -11 16 1 2977.77 2974.82 164.64 o -10 16 1 1466.02 1499.49 123.61 o -9 16 1 2252.49 2300.05 137.83 o -8 16 1 307.66 327.03 49.31 o -7 16 1 2253.20 2013.14 135.07 o -6 16 1 1465.29 1557.87 113.68 o -5 16 1 2976.02 3054.77 158.72 o -4 16 1 4638.70 4741.34 219.08 o -3 16 1 1130.41 1236.42 122.30 o -2 16 1 249.83 352.29 76.34 o -1 16 1 10700.12 10914.79 284.85 o 0 16 1 399.74 445.03 72.15 o -16 17 1 4550.10 4779.35 212.49 o -15 17 1 5387.31 5513.92 225.41 o -14 17 1 2945.74 2999.58 168.42 o -13 17 1 1851.09 1986.03 134.66 o -12 17 1 3110.64 3286.70 179.52 o -11 17 1 1033.31 1130.28 119.98 o -10 17 1 571.11 546.13 75.62 o -9 17 1 4265.60 4035.63 167.09 o -8 17 1 4267.44 4309.59 208.44 o -7 17 1 570.93 456.66 77.96 o -6 17 1 1032.94 1112.35 102.53 o -5 17 1 3111.89 3294.79 179.05 o -4 17 1 1850.03 1810.39 143.20 o -3 17 1 2944.94 3058.99 185.05 o -2 17 1 5388.31 5520.79 238.27 o -1 17 1 4550.34 4789.07 228.55 o 0 17 1 258.55 202.70 68.92 o -17 18 1 10768.54 11006.53 360.19 o -16 18 1 17166.49 17470.33 451.04 o -14 18 1 22637.86 22583.87 446.88 o -13 18 1 17481.98 17343.35 429.41 o -11 18 1 15116.55 14718.54 420.50 o -10 18 1 7529.50 7497.38 252.57 o -8 18 1 7526.26 8080.09 369.92 o -7 18 1 15114.85 15383.88 431.55 o -5 18 1 17482.33 17949.51 453.27 o -4 18 1 22631.77 23078.27 569.05 o -2 18 1 17165.27 18236.30 503.47 o -1 18 1 10766.55 11573.97 369.29 o -18 19 1 16641.30 16848.27 457.02 o -17 19 1 8804.23 8697.56 322.80 o -16 19 1 1097.58 1243.76 108.13 o -15 19 1 4478.29 4211.83 208.69 o -14 19 1 764.49 811.98 92.27 o -13 19 1 1557.58 1513.56 128.80 o -12 19 1 6294.36 6076.66 296.54 o -11 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1879.02 1755.56 257.64 o -7 22 1 6052.14 5921.22 461.21 o -6 22 1 1304.73 1490.64 192.58 o -5 22 1 1367.56 1322.14 173.20 o -4 22 1 5183.72 5234.99 293.66 o -3 22 1 1002.30 901.41 193.32 o -2 22 1 2242.60 2104.03 243.93 o -1 22 1 11314.44 11081.60 679.28 o 0 22 1 168.17 441.85 181.97 o -22 23 1 771.98 635.46 308.26 o -21 23 1 10571.06 11537.70 488.82 o -20 23 1 867.43 845.08 145.77 o -19 23 1 2540.10 2355.37 251.91 o -18 23 1 6139.41 6314.11 419.94 o -17 23 1 201.69 -6.42 109.59 o -16 23 1 1189.99 1038.17 218.65 o -15 23 1 10722.60 10662.72 749.08 o -14 23 1 3733.25 3651.61 450.83 o -13 23 1 538.47 615.65 169.91 o -12 23 1 7741.71 8643.96 1192.80 o -11 23 1 7744.49 7539.97 525.47 o -10 23 1 538.08 492.49 156.30 o -9 23 1 3732.26 3538.81 367.64 o -8 23 1 10727.29 10714.21 633.49 o -7 23 1 1191.76 1255.00 236.22 o -6 23 1 201.68 51.24 223.20 o -5 23 1 6142.15 5832.47 405.84 o -4 23 1 2541.70 2752.31 280.29 o -3 23 1 866.02 824.17 327.07 o -2 23 1 10574.17 12246.79 728.81 o -1 23 1 771.45 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