#------------------------------------------------------------------------------ #$Date: 2023-03-14 05:13:08 +0200 (Tue, 14 Mar 2023) $ #$Revision: 281862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244226.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_2244226 _cell_angle_alpha 90.000 _cell_angle_beta 128.954 _cell_angle_gamma 90.000 _cell_length_a 22.8730 _cell_length_b 12.3070 _cell_length_c 16.6330 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8310 _cod_data_source_file pk2681IIsup3.hkl _cod_data_source_block II _shelx_title ' 104' _shelx_refln_list_code 4 _shelx_f_calc_maximum 704.90 _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 2 0 0 166.70 152.45 25.58 o 4 0 0 73400.10 76507.39 986.32 o 6 0 0 47637.05 46834.27 327.35 o 8 0 0 18137.48 16907.66 237.60 o 10 0 0 708.09 787.61 27.62 o 12 0 0 103066.46 103684.96 845.25 o 14 0 0 514.32 638.26 32.99 o 16 0 0 5942.13 6032.41 95.99 o 18 0 0 5868.25 5922.06 133.15 o 20 0 0 320.15 326.94 31.95 o 1 1 0 28709.12 30646.99 255.13 o 3 1 0 6439.26 6465.67 64.38 o 5 1 0 21993.78 21879.38 206.32 o 7 1 0 8024.59 9634.62 87.91 o 9 1 0 95.93 205.24 12.75 o 11 1 0 175.37 326.06 13.41 o 13 1 0 42837.78 42668.05 312.76 o 15 1 0 1629.71 1835.01 39.56 o 17 1 0 6524.38 6445.88 112.54 o 19 1 0 1301.97 1354.25 36.99 o 21 1 0 5345.09 5330.53 104.56 o 0 2 0 379.02 452.68 25.34 o 2 2 0 117067.83 120472.16 877.26 o 4 2 0 884.92 872.65 21.48 o 6 2 0 81586.62 83943.55 465.57 o 8 2 0 5675.12 6020.39 43.17 o 10 2 0 16928.96 17554.90 115.98 o 12 2 0 62.05 59.92 10.67 o 14 2 0 50491.41 49145.17 345.42 o 16 2 0 10.02 10.44 15.41 o 18 2 0 20410.11 20833.23 322.53 o 20 2 0 1583.89 1597.27 43.10 o 1 3 0 78051.42 79000.34 557.69 o 3 3 0 5522.63 6048.52 46.21 o 5 3 0 73948.74 72477.16 333.43 o 7 3 0 9952.51 9056.54 83.98 o 9 3 0 20971.90 21247.57 149.42 o 11 3 0 13647.09 13779.79 91.25 o 13 3 0 18705.66 18453.50 145.50 o 15 3 0 69.25 86.03 13.08 o 17 3 0 3640.49 3615.28 68.51 o 19 3 0 45.79 50.91 20.25 o 0 4 0 196706.62 193804.59 2561.80 o 2 4 0 989.62 985.09 21.66 o 4 4 0 65721.46 63184.87 344.38 o 6 4 0 5342.22 5475.10 57.56 o 8 4 0 78529.39 81598.92 432.75 o 10 4 0 33.59 15.30 8.10 o 12 4 0 26892.52 26384.82 175.98 o 14 4 0 1262.98 1272.54 25.25 o 16 4 0 8644.95 9101.30 132.33 o 18 4 0 49.46 43.26 20.47 o 20 4 0 1429.10 1396.84 39.87 o 1 5 0 26788.75 29706.55 188.35 o 3 5 0 8904.36 9925.05 76.42 o 5 5 0 22741.60 24330.88 153.86 o 7 5 0 21536.07 22268.48 143.26 o 9 5 0 12984.83 12929.44 92.18 o 11 5 0 14182.62 14009.65 113.23 o 13 5 0 24513.28 23781.69 224.00 o 15 5 0 3566.73 3540.47 51.42 o 17 5 0 14037.33 13779.05 248.40 o 19 5 0 10077.78 10035.04 170.10 o 0 6 0 1287.41 1331.39 34.49 o 2 6 0 52.31 79.09 9.97 o 4 6 0 32584.30 33382.11 195.76 o 6 6 0 10859.99 10849.59 84.38 o 8 6 0 1761.07 1555.47 24.00 o 10 6 0 247.07 241.43 14.20 o 12 6 0 31.51 55.03 12.97 o 14 6 0 7047.24 6939.76 96.48 o 16 6 0 4904.09 4818.68 88.82 o 18 6 0 20140.85 19931.44 300.95 o 1 7 0 32157.07 33288.85 216.46 o 3 7 0 40791.07 40791.68 258.34 o 5 7 0 110249.93 109419.80 637.45 o 7 7 0 53785.92 52895.55 337.25 o 9 7 0 31209.78 31150.95 230.09 o 11 7 0 4188.13 4116.10 82.10 o 13 7 0 378.39 410.79 24.03 o 15 7 0 5829.37 5927.16 115.61 o 17 7 0 10972.27 11197.62 201.59 o 0 8 0 16617.19 17268.23 173.66 o 2 8 0 6683.01 6899.87 61.80 o 4 8 0 24669.34 24383.64 171.97 o 6 8 0 6635.64 6755.19 60.16 o 8 8 0 19702.79 19368.86 193.63 o 10 8 0 6941.71 6737.99 104.85 o 12 8 0 5934.12 5747.99 87.87 o 14 8 0 288.36 302.27 25.50 o 16 8 0 3604.01 3745.18 82.67 o 1 9 0 1933.47 1957.28 31.45 o 3 9 0 4681.81 4727.04 48.89 o 5 9 0 21.45 41.51 11.69 o 7 9 0 14869.70 15332.91 219.10 o 9 9 0 16982.19 17119.90 182.58 o 11 9 0 50880.68 49014.51 657.74 o 13 9 0 6795.60 7098.87 316.05 o 15 9 0 489.83 503.18 26.92 o 0 10 0 27125.36 26338.60 353.49 o 2 10 0 9829.96 9579.96 117.32 o 4 10 0 56122.05 57084.66 410.89 o 6 10 0 765.68 923.19 34.48 o 8 10 0 7809.73 8451.01 146.49 o 10 10 0 10397.36 10090.29 193.58 o 12 10 0 5933.31 5821.45 292.29 o 14 10 0 549.84 522.01 30.81 o 1 11 0 14628.95 14515.64 131.06 o 3 11 0 9287.52 9868.60 154.81 o 5 11 0 18105.07 18436.91 251.80 o 7 11 0 11832.15 11846.87 189.71 o 9 11 0 11580.17 11468.54 207.82 o 11 11 0 3820.87 3902.26 128.86 o 13 11 0 3488.81 3503.06 137.42 o 0 12 0 189.34 168.85 25.03 o 2 12 0 960.29 945.00 30.12 o 4 12 0 5583.86 5364.64 99.55 o 6 12 0 10228.38 9832.09 484.70 o 8 12 0 7103.32 7295.37 136.17 o 10 12 0 4025.58 4159.91 108.04 o 12 12 0 535.49 669.32 121.67 o 1 13 0 1225.13 1259.70 48.34 o 3 13 0 153.89 194.46 23.97 o 5 13 0 622.03 660.84 37.83 o 7 13 0 51.05 67.09 26.94 o 9 13 0 8754.18 8995.17 198.01 o 0 14 0 34807.74 34859.75 830.68 o 2 14 0 406.37 411.55 34.98 o 4 14 0 28416.26 28146.31 403.74 o 6 14 0 297.28 289.72 35.73 o -21 1 1 1281.55 1229.24 33.59 o -19 1 1 7457.80 7651.80 288.36 o -17 1 1 2669.75 2772.23 53.33 o -15 1 1 4259.11 4095.98 66.32 o -13 1 1 54617.68 54210.34 341.88 o -11 1 1 71.75 79.97 9.51 o -9 1 1 5140.19 4407.84 48.11 o -7 1 1 1283.89 1386.94 32.53 o -5 1 1 26557.34 26954.99 170.37 o -3 1 1 23699.71 24501.50 149.75 o -1 1 1 85594.31 85949.75 1717.90 o 1 1 1 23653.29 25143.55 233.70 o 3 1 1 1399.54 1657.80 26.42 o 5 1 1 7157.80 6759.53 51.32 o 7 1 1 2160.43 2808.67 38.57 o 9 1 1 11698.24 11143.21 83.10 o 11 1 1 3933.64 3455.10 38.55 o 13 1 1 4093.75 3998.21 47.09 o 15 1 1 1071.73 1136.41 27.46 o 17 1 1 15434.40 15555.01 195.56 o 19 1 1 1433.54 1399.65 40.12 o -22 2 1 749.92 809.34 34.26 o -20 2 1 4388.77 4190.28 76.04 o -18 2 1 1214.10 1207.54 32.77 o -16 2 1 1585.86 1483.46 33.80 o -14 2 1 1623.07 1656.79 29.70 o -12 2 1 33.79 28.88 9.37 o -10 2 1 3763.18 4265.83 53.57 o -8 2 1 7256.02 8096.15 72.97 o -6 2 1 31217.09 32531.62 178.43 o -4 2 1 24252.62 25750.81 208.56 o -2 2 1 40.54 60.54 11.02 o 0 2 1 2.08 23.20 11.83 o 2 2 1 708.50 753.45 19.14 o 4 2 1 22920.47 24956.09 143.79 o 6 2 1 83224.05 86618.30 528.52 o 8 2 1 8332.94 9106.91 67.48 o 10 2 1 2253.17 2148.34 29.87 o 12 2 1 23039.81 23647.39 190.04 o 14 2 1 1525.34 1481.00 33.97 o 16 2 1 3892.01 3809.35 75.72 o 18 2 1 373.34 375.26 27.43 o 20 2 1 1246.38 1362.86 40.91 o -21 3 1 138.85 124.51 25.85 o -19 3 1 236.84 235.80 22.39 o -17 3 1 9815.27 10346.42 135.20 o -15 3 1 3006.18 3041.01 49.81 o -13 3 1 26508.85 26264.38 206.26 o -11 3 1 788.56 848.06 17.81 o -9 3 1 5669.51 6040.39 49.92 o -7 3 1 3797.97 3436.44 41.60 o -5 3 1 38503.53 39020.04 271.46 o -3 3 1 19831.08 18434.31 120.20 o -1 3 1 16673.44 17177.35 116.33 o 1 3 1 56043.29 57947.91 387.47 o 3 3 1 23735.58 23795.51 130.44 o 5 3 1 18135.65 17879.96 116.81 o 7 3 1 19283.21 20771.66 148.78 o 9 3 1 8658.47 8796.35 69.28 o 11 3 1 6182.97 6295.35 53.56 o 13 3 1 34627.42 34490.86 258.24 o 15 3 1 9460.02 9041.08 154.04 o 17 3 1 1939.07 2174.17 53.74 o 19 3 1 34.77 28.84 22.20 o -20 4 1 7355.96 7562.88 125.07 o -18 4 1 164.16 152.39 20.52 o -16 4 1 353.51 297.91 18.62 o -14 4 1 683.34 716.58 20.96 o -12 4 1 2793.87 2807.04 36.68 o -10 4 1 1430.71 1246.41 20.87 o -8 4 1 44540.39 44596.01 263.68 o -6 4 1 9592.44 9976.81 67.34 o -4 4 1 9000.86 10500.19 73.18 o -2 4 1 27009.09 25959.99 169.45 o 0 4 1 5255.51 5779.23 47.96 o 2 4 1 3270.41 3098.85 31.71 o 4 4 1 1405.60 1621.19 26.64 o 6 4 1 51659.19 53850.62 301.56 o 8 4 1 5818.08 5906.21 52.30 o 10 4 1 57606.39 58781.44 376.93 o 12 4 1 5089.32 5441.79 70.21 o 14 4 1 185.37 196.18 15.16 o 16 4 1 4648.96 4726.43 86.52 o 18 4 1 130.73 116.73 22.13 o -19 5 1 4845.08 4869.86 88.68 o -17 5 1 276.98 256.32 23.33 o -15 5 1 1749.14 1616.76 31.77 o -13 5 1 12046.65 12107.45 109.38 o -11 5 1 4859.37 4781.62 50.50 o -9 5 1 1333.08 1077.12 20.36 o -7 5 1 3021.45 3433.61 33.50 o -5 5 1 21.86 36.88 8.65 o -3 5 1 773.54 1156.11 22.40 o -1 5 1 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10 1 3354.25 3352.93 86.95 o 10 10 1 15688.05 15561.57 305.26 o 12 10 1 7385.21 6933.18 124.49 o 14 10 1 1162.27 1235.80 39.99 o -15 11 1 1668.69 1720.70 63.55 o -13 11 1 1016.83 1104.67 42.86 o -11 11 1 435.26 404.64 32.25 o -9 11 1 578.96 550.31 30.09 o -7 11 1 1645.94 1543.34 42.06 o -5 11 1 10726.43 10712.74 165.81 o -3 11 1 2079.34 2230.15 49.38 o -1 11 1 2141.92 2080.89 41.59 o 1 11 1 1511.94 1470.12 40.58 o 3 11 1 676.58 645.25 24.99 o 5 11 1 26497.68 26436.57 345.40 o 7 11 1 567.21 538.92 30.79 o 9 11 1 458.74 451.53 33.53 o 11 11 1 11.39 16.56 22.30 o 13 11 1 4740.13 4433.57 100.30 o -12 12 1 2891.39 2843.54 90.08 o -10 12 1 198.48 176.57 26.12 o -8 12 1 2763.76 2776.43 64.06 o -6 12 1 16932.62 16850.87 226.50 o -4 12 1 3612.59 3232.59 73.53 o -2 12 1 753.09 769.29 26.70 o 0 12 1 2128.34 2204.82 42.97 o 2 12 1 7793.12 7628.40 145.96 o 4 12 1 145.10 129.00 19.79 o 6 12 1 8524.26 8353.95 441.78 o 8 12 1 597.86 599.94 34.05 o 10 12 1 6143.68 5894.69 147.80 o -11 13 1 302.55 413.11 37.77 o -9 13 1 7238.45 7577.97 172.74 o -7 13 1 279.76 303.85 34.27 o -5 13 1 3142.69 2957.04 59.31 o -3 13 1 1570.02 1601.17 66.95 o -1 13 1 19079.42 19091.42 347.07 o 1 13 1 630.93 613.54 35.87 o 3 13 1 9328.60 9081.51 138.71 o 5 13 1 3805.59 3545.09 77.40 o 7 13 1 91.87 124.17 25.95 o 9 13 1 8290.35 8092.86 185.33 o -6 14 1 2059.16 2117.04 65.58 o -4 14 1 351.62 343.60 28.89 o -2 14 1 8323.90 8384.03 151.27 o 0 14 1 1094.31 1071.28 36.45 o 2 14 1 450.16 433.81 26.91 o 4 14 1 2760.71 2747.55 71.24 o 6 14 1 15.82 13.08 34.19 o -22 0 2 20455.50 20768.98 453.17 o -20 0 2 155.08 98.83 27.22 o -18 0 2 19761.94 20076.39 511.53 o -16 0 2 5340.86 5405.70 116.02 o -14 0 2 79434.49 77977.59 658.02 o -12 0 2 19722.24 20602.10 182.96 o -10 0 2 98951.70 93594.38 704.08 o -8 0 2 10617.03 10618.77 110.78 o -6 0 2 342.49 360.47 24.44 o -4 0 2 4812.59 5116.33 71.63 o -2 0 2 154016.98 141580.86 6555.41 o 0 0 2 10023.43 10425.61 131.45 o 2 0 2 496882.06 339320.16 64733.57 o 4 0 2 17242.48 18371.25 154.67 o 6 0 2 266.10 224.17 19.24 o 8 0 2 20131.05 20802.27 174.16 o 10 0 2 3431.20 3862.96 59.43 o 12 0 2 2541.15 2318.93 58.06 o 14 0 2 574.96 551.93 38.49 o 16 0 2 717.60 631.97 50.01 o 18 0 2 19710.70 19926.50 500.90 o -21 1 2 7.15 25.24 18.47 o -19 1 2 2065.95 1970.98 41.34 o -17 1 2 10547.28 10446.75 125.37 o -15 1 2 3120.70 3359.87 39.43 o -13 1 2 9599.37 10435.54 77.27 o -11 1 2 28972.72 28118.09 170.30 o -9 1 2 21181.68 19902.50 118.58 o -7 1 2 5503.81 5306.79 43.76 o -5 1 2 60975.52 63073.75 308.27 o -3 1 2 832.19 930.44 24.34 o -1 1 2 128040.91 126781.20 1389.01 o 1 1 2 14305.20 14745.31 124.78 o 3 1 2 213242.23 212772.53 1557.03 o 5 1 2 18297.31 18079.32 120.08 o 7 1 2 21053.41 21897.40 183.27 o 9 1 2 4149.92 4671.61 56.12 o 11 1 2 24321.83 23328.32 176.86 o 13 1 2 5273.56 5132.09 76.33 o 15 1 2 5858.94 6076.40 112.97 o 17 1 2 6245.14 6513.99 291.79 o 19 1 2 17.75 27.29 21.07 o -22 2 2 4462.71 4437.69 89.19 o -20 2 2 229.06 263.10 23.15 o -18 2 2 7517.35 7150.39 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