#------------------------------------------------------------------------------ #$Date: 2018-03-08 09:33:56 +0200 (Thu, 08 Mar 2018) $ #$Revision: 206838 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021052.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_2021052 _cell_angle_alpha 90.000 _cell_angle_beta 95.778 _cell_angle_gamma 90.000 _cell_length_a 22.1150 _cell_length_b 8.4863 _cell_length_c 34.1306 _exptl_crystal_F_000 2624.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file ov31092sup3.hkl _cod_data_source_block 2 _shelx_title ' Elde2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1048.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 34.63 113.95 14.35 o 6 0 0 2.97 29.48 16.97 o 8 0 0 14909.04 15338.45 170.65 o 10 0 0 46.47 38.07 30.60 o 12 0 0 221.98 141.74 40.42 o 14 0 0 235.28 183.23 48.96 o 16 0 0 22226.25 21348.62 451.51 o 18 0 0 198.83 279.81 63.50 o 20 0 0 7547.22 7931.80 315.65 o 22 0 0 341.85 354.22 97.31 o 24 0 0 27.32 94.94 70.23 o 26 0 0 63.41 88.41 68.47 o 1 1 0 42.96 28.75 6.01 o 2 1 0 406.73 297.60 11.88 o 3 1 0 49.32 18.24 7.20 o 4 1 0 42.06 17.38 8.67 o 5 1 0 1097.98 934.10 24.72 o 6 1 0 212.65 177.52 14.10 o 7 1 0 426.13 525.10 21.37 o 8 1 0 58903.61 60807.63 319.01 o 9 1 0 5769.13 6020.56 90.44 o 10 1 0 33.52 480.71 214.98 o 11 1 0 11529.59 11781.84 182.99 o 12 1 0 9719.70 9289.42 180.17 o 13 1 0 63.89 125.03 31.69 o 14 1 0 839.56 841.01 60.86 o 15 1 0 2019.49 1887.47 95.85 o 16 1 0 6664.81 6878.92 159.65 o 17 1 0 198.64 145.85 28.32 o 18 1 0 76.67 73.24 27.94 o 19 1 0 2710.25 2441.66 118.82 o 20 1 0 1567.16 1547.47 97.85 o 21 1 0 551.06 538.25 63.75 o 22 1 0 102.82 65.38 33.37 o 23 1 0 5.56 3.86 38.91 o 24 1 0 3473.16 3984.70 177.01 o 25 1 0 58.84 85.01 39.13 o 26 1 0 145.80 94.27 47.06 o 27 1 0 416.77 451.19 72.08 o 0 2 0 5728.25 6515.11 79.26 o 1 2 0 221.66 237.17 12.37 o 2 2 0 382.13 366.73 28.23 o 3 2 0 391.66 303.30 15.45 o 4 2 0 44784.48 46263.45 293.08 o 5 2 0 4856.70 4695.11 62.85 o 6 2 0 266.13 225.30 19.65 o 7 2 0 4181.08 4343.41 99.55 o 8 2 0 3588.47 3733.21 80.50 o 9 2 0 228.75 199.56 22.89 o 10 2 0 439.51 466.91 41.99 o 11 2 0 3.38 63.23 24.41 o 12 2 0 1319.36 1199.10 61.57 o 13 2 0 89.78 94.63 23.77 o 14 2 0 344.34 308.93 33.76 o 15 2 0 5752.82 5484.90 159.49 o 16 2 0 2540.38 2569.34 113.53 o 17 2 0 40.96 41.99 36.01 o 18 2 0 3.29 -21.26 25.20 o 19 2 0 291.56 253.22 39.20 o 20 2 0 1744.83 1627.68 103.23 o 21 2 0 376.07 422.63 51.39 o 22 2 0 51.70 125.76 44.40 o 23 2 0 1192.15 1295.16 100.11 o 24 2 0 569.45 569.68 74.40 o 25 2 0 54.95 123.21 52.51 o 26 2 0 4.47 11.65 60.25 o 27 2 0 979.46 1047.40 113.42 o 1 3 0 1922.51 2001.24 41.56 o 2 3 0 330.97 304.76 24.60 o 3 3 0 134.86 118.82 13.31 o 4 3 0 49794.75 50849.14 437.62 o 5 3 0 370.86 396.26 32.29 o 6 3 0 61.37 45.05 19.16 o 7 3 0 337.77 284.42 23.50 o 8 3 0 2465.61 3086.03 78.74 o 9 3 0 426.62 401.10 32.88 o 10 3 0 710.14 686.46 45.42 o 11 3 0 382.30 446.59 41.85 o 12 3 0 2510.85 2220.25 84.79 o 13 3 0 819.22 1117.91 67.26 o 14 3 0 1313.19 1617.56 85.87 o 15 3 0 4656.10 4808.98 138.15 o 16 3 0 3866.94 4072.23 128.25 o 17 3 0 142.53 267.22 41.35 o 18 3 0 730.52 808.21 69.39 o 19 3 0 246.91 177.04 38.92 o 20 3 0 7.91 -29.23 45.13 o 21 3 0 5.58 -38.01 38.01 o 22 3 0 176.21 107.79 55.32 o 23 3 0 571.19 555.41 76.26 o 24 3 0 1107.88 1146.07 108.37 o 25 3 0 441.47 458.90 84.06 o 26 3 0 150.48 111.65 56.31 o 0 4 0 18559.76 19357.93 233.11 o 1 4 0 106.62 146.22 16.23 o 2 4 0 1556.62 1585.54 76.94 o 3 4 0 249.51 290.47 24.77 o 4 4 0 9219.17 9162.40 132.20 o 5 4 0 7911.95 8350.24 143.83 o 6 4 0 21.08 310.97 81.91 o 7 4 0 3050.69 3466.21 106.08 o 8 4 0 89.29 64.22 21.21 o 9 4 0 195.24 203.51 27.21 o 10 4 0 148.97 138.89 30.16 o 11 4 0 156.20 131.26 25.20 o 12 4 0 5677.29 5836.39 131.52 o 13 4 0 1328.54 1367.84 68.65 o 14 4 0 1885.44 1986.20 89.32 o 15 4 0 161.05 167.85 29.96 o 16 4 0 6413.88 6520.01 162.95 o 17 4 0 70.21 74.02 32.83 o 18 4 0 190.00 165.08 40.35 o 19 4 0 1075.79 1058.70 81.48 o 20 4 0 154.48 101.18 52.58 o 21 4 0 15.16 7.82 44.01 o 22 4 0 147.85 196.02 51.53 o 23 4 0 2738.34 2472.57 155.94 o 24 4 0 76.91 52.43 58.08 o 25 4 0 1297.38 1581.38 147.09 o 1 5 0 488.69 484.22 30.43 o 2 5 0 23.50 47.19 17.88 o 3 5 0 789.77 764.64 43.57 o 4 5 0 10381.52 10739.17 158.62 o 5 5 0 1524.78 1496.21 61.28 o 6 5 0 313.26 247.86 29.69 o 7 5 0 1216.04 1048.47 68.28 o 8 5 0 4152.35 3743.85 129.65 o 9 5 0 34.35 92.17 30.21 o 10 5 0 36.78 65.37 34.53 o 11 5 0 2371.45 2086.26 104.96 o 12 5 0 2496.01 2393.44 94.17 o 13 5 0 4192.14 4437.68 147.16 o 14 5 0 1239.26 1427.99 88.67 o 15 5 0 6569.28 6671.76 186.45 o 16 5 0 2095.55 2228.75 105.71 o 17 5 0 949.39 950.03 74.83 o 18 5 0 24.16 155.79 37.63 o 19 5 0 1243.71 1374.59 90.12 o 20 5 0 356.30 370.36 49.44 o 21 5 0 1.97 19.06 46.54 o 22 5 0 121.32 85.02 42.86 o 23 5 0 45.93 16.75 43.87 o 24 5 0 840.92 774.68 90.13 o 0 6 0 503.77 562.95 51.30 o 1 6 0 2549.07 2446.00 75.30 o 2 6 0 54.19 92.97 40.65 o 3 6 0 81.49 61.65 20.80 o 4 6 0 9378.71 8857.05 169.11 o 5 6 0 57.60 56.38 24.77 o 6 6 0 136.44 127.28 33.51 o 7 6 0 1490.18 1676.04 83.90 o 8 6 0 0.13 -7.09 25.00 o 9 6 0 18.75 -31.80 31.80 o 10 6 0 64.86 72.66 38.45 o 11 6 0 411.38 369.67 47.10 o 12 6 0 38.31 20.20 39.60 o 13 6 0 1.06 12.13 35.73 o 14 6 0 13.93 46.89 29.69 o 15 6 0 894.32 991.28 82.69 o 16 6 0 2690.67 2774.50 138.80 o 17 6 0 620.50 566.83 69.65 o 18 6 0 11.56 52.69 54.56 o 19 6 0 709.12 946.12 94.89 o 20 6 0 2623.15 2956.60 170.23 o 21 6 0 52.34 214.76 66.36 o 22 6 0 12.98 106.95 56.53 o 1 7 0 85.30 50.87 29.56 o 2 7 0 85.20 110.41 31.59 o 3 7 0 132.97 101.84 37.19 o 4 7 0 1394.94 1255.65 70.18 o 5 7 0 127.85 128.39 30.72 o 6 7 0 31.20 -7.21 28.43 o 7 7 0 528.18 498.15 55.31 o 8 7 0 119.24 137.17 47.19 o 9 7 0 1786.38 1710.24 95.45 o 10 7 0 144.13 232.18 46.04 o 11 7 0 1647.53 1801.92 115.51 o 12 7 0 22825.37 22422.25 443.32 o 13 7 0 397.80 298.23 66.60 o 14 7 0 399.39 329.64 53.83 o 15 7 0 176.61 177.31 54.17 o 16 7 0 111.57 103.78 48.50 o 17 7 0 192.48 220.56 62.13 o 18 7 0 39.39 51.83 48.83 o 19 7 0 563.28 629.12 83.25 o 20 7 0 264.31 314.66 68.79 o 0 8 0 15880.31 16029.81 392.04 o 1 8 0 2779.17 2672.96 114.94 o 2 8 0 322.29 400.18 69.50 o 3 8 0 705.12 655.86 58.86 o 4 8 0 4212.47 4098.77 138.27 o 5 8 0 49.65 34.28 36.67 o 6 8 0 113.77 44.87 58.05 o 7 8 0 280.86 185.19 49.50 o 8 8 0 120.72 84.32 55.88 o 9 8 0 84.86 -9.10 45.11 o 10 8 0 25.28 -23.75 46.81 o 11 8 0 74.58 52.16 41.03 o 12 8 0 148.13 83.51 48.63 o 13 8 0 9.34 50.94 53.43 o 14 8 0 0.06 -31.27 54.50 o 15 8 0 638.72 647.47 85.47 o 16 8 0 626.35 672.45 89.56 o 17 8 0 858.03 964.10 110.13 o 18 8 0 8.56 109.39 71.53 o 1 9 0 0.18 55.68 45.38 o 2 9 0 55.05 95.55 36.70 o 3 9 0 3.50 -9.79 35.07 o 4 9 0 0.12 81.09 48.91 o 5 9 0 196.05 136.56 61.30 o 6 9 0 497.20 502.36 79.17 o 7 9 0 409.99 519.77 79.02 o 8 9 0 2426.42 2564.98 168.97 o 9 9 0 26.31 142.18 61.19 o 10 9 0 164.31 168.53 73.91 o 11 9 0 1050.09 1121.17 132.60 o 12 9 0 1060.29 1254.83 143.59 o 13 9 0 29.25 74.55 57.55 o 14 9 0 1372.91 1467.32 156.97 o 0 10 0 5455.43 5720.28 395.76 o 1 10 0 530.74 588.14 89.69 o 2 10 0 900.13 793.65 111.34 o 3 10 0 142.03 240.16 75.37 o 4 10 0 2816.45 2948.24 219.97 o 5 10 0 641.99 707.83 108.08 o 6 10 0 926.96 787.76 105.02 o 7 10 0 108.10 117.14 63.76 o 8 10 0 196.57 215.19 82.19 o 9 10 0 364.20 474.00 88.44 o -27 0 1 669.44 532.82 100.20 o -25 0 1 169.28 106.26 60.32 o -23 0 1 333.80 368.08 78.41 o -21 0 1 14085.79 12705.68 410.38 o -19 0 1 388.12 465.22 81.38 o -17 0 1 4626.50 4610.93 217.28 o -15 0 1 260.07 189.39 59.75 o -13 0 1 6.60 -8.44 49.36 o -11 0 1 1033.47 1363.44 94.79 o -9 0 1 2701.28 2705.30 106.36 o -7 0 1 162.93 109.83 21.09 o -5 0 1 11.70 33.65 13.32 o 3 0 1 2316.52 2161.92 48.10 o 5 0 1 5827.49 5718.02 85.06 o 7 0 1 68.61 122.66 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124.60 o 0 1 29 813.74 995.06 82.33 o 1 1 29 4633.98 4522.75 168.83 o 2 1 29 6437.37 6358.40 208.00 o 3 1 29 1622.95 1544.96 105.49 o 4 1 29 189.52 368.26 68.55 o 5 1 29 1747.37 1734.98 116.03 o 6 1 29 808.83 805.01 73.26 o 7 1 29 488.50 390.00 60.49 o 8 1 29 2440.87 2306.86 129.71 o 9 1 29 788.35 689.54 81.10 o 10 1 29 656.82 665.47 87.02 o 11 1 29 1610.10 1669.66 133.79 o 12 1 29 0.08 34.57 45.24 o 13 1 29 1363.26 1325.41 124.63 o 14 1 29 0.08 10.89 44.14 o 15 1 29 2007.29 2053.42 163.59 o 16 1 29 68.36 2.94 73.11 o 17 1 29 123.89 169.47 60.48 o 18 1 29 279.34 527.04 93.52 o -21 2 29 87.58 37.92 51.80 o -20 2 29 227.60 105.78 50.15 o -19 2 29 4.45 -46.26 46.26 o -18 2 29 232.67 270.94 67.88 o -17 2 29 398.72 281.89 51.90 o -16 2 29 45.45 15.06 36.22 o -15 2 29 31.72 50.81 37.97 o -14 2 29 4.54 -24.46 31.92 o -13 2 29 3.53 10.99 39.03 o -12 2 29 87.28 46.08 30.77 o -11 2 29 0.66 81.26 37.31 o -10 2 29 1482.61 1256.03 80.01 o -9 2 29 520.38 531.10 52.84 o -8 2 29 516.79 420.55 41.81 o 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