#------------------------------------------------------------------------------ #$Date: 2022-05-21 03:02:35 +0100 (Sat, 21 May 2022) $ #$Revision: 275592 $ #$URL: svn://www.crystallography.net/cod/hkl/2/24/41/2244101.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_2244101 _cell_angle_alpha 90.000 _cell_angle_beta 103.003 _cell_angle_gamma 90.000 _cell_length_a 4.9225 _cell_length_b 22.7572 _cell_length_c 7.5601 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7184 _cod_data_source_file jq2017IIsup3.hkl _cod_data_source_block II _shelx_title ' PRIST_S4XA1_14022020_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.33 _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 1 0 0 166.68 125.74 6.63 o 2 0 0 5889.62 5638.29 106.31 o 3 0 0 7682.49 7361.81 142.53 o 4 0 0 300.73 375.10 23.02 o 5 0 0 204.71 257.55 22.43 o 6 0 0 626.78 628.93 49.98 o 1 1 0 1688.62 1781.07 25.85 o 2 1 0 9220.63 8912.84 112.38 o 3 1 0 955.40 1006.66 29.59 o 4 1 0 2492.58 2661.27 56.52 o 5 1 0 972.82 1027.61 29.42 o 6 1 0 38.96 30.88 17.22 o 1 2 0 3505.36 3441.92 51.74 o 2 2 0 1375.32 1304.48 33.46 o 3 2 0 2273.26 2255.06 40.43 o 4 2 0 700.40 700.73 22.75 o 5 2 0 230.89 292.56 16.83 o 6 2 0 212.65 229.26 24.28 o 1 3 0 5014.62 5006.53 74.71 o 2 3 0 2002.30 1920.63 32.53 o 3 3 0 1352.43 1440.63 30.28 o 4 3 0 244.92 215.88 13.57 o 5 3 0 529.13 536.36 26.40 o 6 3 0 1.25 4.35 11.81 o 0 4 0 334.67 259.57 23.00 o 1 4 0 2977.97 3039.21 44.12 o 2 4 0 590.68 605.00 17.61 o 3 4 0 1193.83 1196.80 27.41 o 4 4 0 245.49 259.00 14.70 o 5 4 0 205.62 199.04 14.56 o 6 4 0 86.32 90.46 17.52 o 1 5 0 3607.18 3584.93 59.37 o 2 5 0 302.41 305.92 11.97 o 3 5 0 50.46 47.52 6.55 o 4 5 0 88.07 90.97 11.87 o 5 5 0 70.93 69.05 11.20 o 6 5 0 29.16 -1.67 23.00 o 0 6 0 20.52 20.51 4.99 o 1 6 0 0.96 0.34 2.29 o 2 6 0 466.84 480.78 16.95 o 3 6 0 226.58 212.41 13.45 o 4 6 0 1.90 -3.45 5.40 o 5 6 0 166.84 158.08 16.20 o 6 6 0 0.49 18.97 45.86 o 1 7 0 1584.29 1541.21 29.36 o 2 7 0 1719.36 1769.62 37.73 o 3 7 0 2.44 -0.76 4.03 o 4 7 0 454.71 420.24 18.71 o 5 7 0 416.02 438.03 20.81 o 6 7 0 5.36 16.44 11.82 o 0 8 0 12328.73 11933.24 212.46 o 1 8 0 1522.99 1477.71 29.74 o 2 8 0 1423.31 1455.65 36.45 o 3 8 0 802.80 795.96 23.78 o 4 8 0 751.95 767.40 25.33 o 5 8 0 72.82 72.13 11.22 o 6 8 0 120.16 48.82 33.15 o 1 9 0 2028.15 1979.21 37.49 o 2 9 0 6818.48 6765.29 109.95 o 3 9 0 26.20 21.85 9.26 o 4 9 0 385.95 411.88 19.46 o 5 9 0 843.11 834.47 31.09 o 6 9 0 5.65 -18.76 32.76 o 0 10 0 4859.82 4570.03 98.69 o 1 10 0 3646.45 3537.75 67.61 o 2 10 0 1050.20 1086.29 27.89 o 3 10 0 4217.44 4178.70 71.02 o 4 10 0 382.05 377.63 19.43 o 5 10 0 173.42 183.47 24.59 o 1 11 0 8291.75 7953.53 129.14 o 2 11 0 2873.17 2899.16 53.24 o 3 11 0 45.24 65.25 9.30 o 4 11 0 1533.21 1593.03 40.33 o 5 11 0 675.03 630.27 28.01 o 0 12 0 11335.78 10691.00 203.38 o 1 12 0 199.16 177.89 14.71 o 2 12 0 805.02 793.51 25.28 o 3 12 0 4377.38 4538.89 97.38 o 4 12 0 116.15 111.65 12.91 o 5 12 0 214.18 259.31 19.93 o 1 13 0 1360.55 1336.27 39.50 o 2 13 0 871.34 891.50 27.70 o 3 13 0 610.57 642.89 25.39 o 4 13 0 1104.34 1187.28 39.83 o 5 13 0 447.62 404.42 30.94 o 0 14 0 2670.54 2633.90 183.12 o 1 14 0 1370.87 1431.06 36.49 o 2 14 0 1011.36 959.91 29.86 o 3 14 0 273.46 281.31 18.17 o 4 14 0 502.82 516.69 27.49 o 5 14 0 8.79 -2.95 24.29 o 1 15 0 1911.98 1956.62 45.18 o 2 15 0 1756.07 1671.04 43.68 o 3 15 0 215.76 235.51 18.47 o 4 15 0 367.39 377.31 22.53 o 5 15 0 1.84 -16.25 16.25 o 0 16 0 744.70 719.37 44.07 o 1 16 0 163.06 160.93 14.85 o 2 16 0 253.20 249.50 22.09 o 3 16 0 136.60 113.46 16.14 o 4 16 0 17.04 -0.81 15.06 o 5 16 0 2.51 21.04 37.57 o 1 17 0 18.36 21.09 8.06 o 2 17 0 791.45 820.36 30.65 o 3 17 0 103.29 93.63 13.84 o 4 17 0 146.71 136.99 15.87 o 5 17 0 19.56 47.14 27.87 o 0 18 0 1451.66 1426.14 58.08 o 1 18 0 501.24 516.25 26.82 o 2 18 0 284.27 276.66 22.86 o 3 18 0 278.54 255.09 20.69 o 4 18 0 115.24 111.74 14.32 o 5 18 0 0.49 1.56 13.75 o 1 19 0 1296.41 1280.30 42.16 o 2 19 0 702.21 693.90 30.22 o 3 19 0 0.67 -0.96 9.46 o 4 19 0 368.22 346.28 29.63 o 5 19 0 75.61 30.19 19.16 o 0 20 0 754.91 724.89 43.79 o 1 20 0 230.87 251.35 20.71 o 2 20 0 21.26 15.49 9.09 o 3 20 0 973.97 1019.82 39.27 o 4 20 0 150.59 175.80 44.80 o 5 20 0 12.28 -18.89 31.86 o 1 21 0 2745.51 2697.79 63.93 o 2 21 0 725.11 802.81 33.89 o 3 21 0 9.56 -8.82 10.20 o 4 21 0 414.01 510.85 77.32 o 0 22 0 1321.09 1320.79 62.57 o 1 22 0 1276.14 1291.82 43.83 o 2 22 0 583.56 550.35 30.10 o 3 22 0 1394.78 1388.56 51.60 o 4 22 0 213.86 72.19 47.92 o 1 23 0 1392.09 1425.74 47.27 o 2 23 0 1373.66 1483.78 49.24 o 3 23 0 4.07 1.09 17.28 o 0 24 0 759.01 895.97 54.95 o 1 24 0 234.95 259.04 33.50 o 2 24 0 26.03 25.82 12.51 o 3 24 0 530.61 490.05 33.91 o 1 25 0 439.45 438.20 31.10 o 2 25 0 57.17 24.61 22.57 o 3 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103.56 13.38 o 5 2 1 330.14 336.10 23.91 o 6 2 1 49.71 35.75 18.76 o -6 3 1 436.98 442.80 40.47 o -5 3 1 110.22 137.41 14.89 o -4 3 1 835.31 896.29 20.88 o -3 3 1 2782.72 2829.34 54.85 o -2 3 1 650.26 677.45 12.18 o -1 3 1 3836.65 3692.18 55.79 o 0 3 1 861.21 983.94 21.52 o 1 3 1 11572.23 11304.73 511.97 o 2 3 1 1788.79 1773.39 41.21 o 3 3 1 3680.93 3743.29 64.45 o 4 3 1 817.11 816.72 27.80 o 5 3 1 525.53 513.16 26.28 o 6 3 1 314.80 207.33 30.40 o -6 4 1 8.33 1.41 14.52 o -5 4 1 696.41 662.94 31.67 o -4 4 1 1142.55 1174.26 24.39 o -3 4 1 18.59 24.49 3.72 o -2 4 1 4653.92 4556.74 59.12 o -1 4 1 9139.70 8581.33 109.72 o 0 4 1 773.15 771.96 24.48 o 2 4 1 2117.27 1985.10 38.89 o 3 4 1 606.04 632.44 24.99 o 4 4 1 1443.67 1518.35 39.06 o 5 4 1 769.22 803.75 41.36 o 6 4 1 1.81 -11.56 23.38 o -6 5 1 927.35 945.72 62.31 o -5 5 1 21.93 26.30 4.23 o -4 5 1 1459.68 1527.41 28.94 o -3 5 1 5122.82 5206.80 81.16 o -2 5 1 235.23 320.22 9.26 o -1 5 1 10385.39 9551.10 130.07 o 0 5 1 7018.84 6909.84 118.22 o 1 5 1 1451.72 1563.83 43.29 o 2 5 1 175.85 160.09 12.19 o 3 5 1 5332.15 5353.60 85.31 o 4 5 1 280.59 265.22 17.59 o 5 5 1 114.35 102.41 15.31 o 6 5 1 528.95 431.75 57.81 o -6 6 1 181.92 168.41 31.86 o -5 6 1 679.36 692.23 14.06 o -4 6 1 2090.82 2139.89 45.31 o -3 6 1 1200.97 1262.28 25.55 o -2 6 1 3158.62 2923.78 43.45 o -1 6 1 8974.94 8130.62 103.34 o 0 6 1 678.55 697.42 17.21 o 1 6 1 2198.59 2186.37 74.12 o 2 6 1 7010.08 6891.98 98.24 o 3 6 1 2.11 -7.24 7.24 o 4 6 1 2500.99 2533.86 54.11 o 5 6 1 287.43 240.83 28.52 o 6 6 1 0.23 -18.80 18.80 o -6 7 1 538.43 578.70 57.56 o -5 7 1 140.12 95.61 17.65 o -4 7 1 966.00 974.15 57.74 o -3 7 1 4085.27 3999.88 59.94 o -2 7 1 4700.08 4872.67 68.47 o -1 7 1 2503.32 2504.17 48.99 o 1 7 1 241.42 227.00 18.57 o 2 7 1 1280.88 1320.67 31.71 o 3 7 1 2555.08 2639.40 77.46 o 4 7 1 42.69 39.23 9.25 o 5 7 1 83.58 71.56 14.09 o 6 7 1 368.62 343.62 44.71 o -6 8 1 0.42 19.91 22.61 o -5 8 1 695.64 621.50 73.35 o -4 8 1 1296.44 1369.57 61.02 o -3 8 1 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