#------------------------------------------------------------------------------ #$Date: 2021-07-31 08:52:36 +0300 (Sat, 31 Jul 2021) $ #$Revision: 267851 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243882.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_2243882 _cell_angle_alpha 90.000 _cell_angle_beta 95.230 _cell_angle_gamma 90.000 _cell_length_a 7.3643 _cell_length_b 17.9094 _cell_length_c 16.7104 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7267 _cod_data_source_file zl5019Isup2.hkl _cod_data_source_block I _shelx_title ' THIS IS THE DEFAULT SETTING FOR THE TITL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.39 _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 2 0 0 114.59 83.38 39.41 o 3 0 0 13711.43 14947.31 476.35 o 4 0 0 5534.65 4920.10 169.07 o 5 0 0 1676.18 1535.40 84.22 o 6 0 0 10.33 -7.61 12.38 o 7 0 0 226.29 253.02 37.97 o 8 0 0 2613.45 2430.88 196.21 o 9 0 0 1822.93 1855.75 176.03 o 2 1 0 1049.86 169.77 83.03 o 3 1 0 1302.96 1397.35 42.94 o 4 1 0 12.66 39.23 10.44 o 5 1 0 84.34 34.92 9.34 o 6 1 0 524.78 465.34 29.75 o 7 1 0 1018.25 1013.71 52.82 o 8 1 0 97.32 82.03 38.39 o 9 1 0 29.47 25.53 40.91 o 10 1 0 0.05 105.69 132.11 o 2 2 0 1401.11 618.64 90.25 o 3 2 0 81.33 32.07 8.19 o 4 2 0 5479.14 5577.75 139.85 o 5 2 0 1221.02 1147.28 54.80 o 6 2 0 12.63 11.54 11.48 o 7 2 0 88.50 36.47 24.38 o 8 2 0 115.45 133.97 42.56 o 9 2 0 123.38 126.97 46.00 o 10 2 0 12.00 92.65 144.13 o 1 3 0 656.26 608.34 33.55 o 2 3 0 2449.88 841.70 118.49 o 3 3 0 1187.57 1421.81 38.22 o 4 3 0 95.13 162.81 11.97 o 5 3 0 452.17 421.35 20.02 o 6 3 0 5.63 1.30 10.90 o 7 3 0 37.98 19.44 22.82 o 8 3 0 748.91 675.55 67.88 o 9 3 0 53.76 7.04 41.01 o 1 4 0 5547.32 5192.97 142.05 o 2 4 0 1023.61 1107.70 33.79 o 3 4 0 2752.73 2754.30 67.88 o 4 4 0 1325.35 1070.97 40.35 o 5 4 0 1528.85 1481.51 44.90 o 6 4 0 39.54 16.59 13.48 o 7 4 0 1964.00 1856.22 87.72 o 8 4 0 1079.64 1196.00 92.39 o 9 4 0 131.16 69.57 49.53 o 1 5 0 6.07 -0.26 6.46 o 2 5 0 3518.68 3288.30 75.39 o 3 5 0 234.41 224.23 16.83 o 4 5 0 38.27 38.40 8.68 o 5 5 0 0.09 0.13 6.70 o 6 5 0 168.50 151.21 19.23 o 7 5 0 15.20 24.92 23.54 o 8 5 0 687.16 848.25 77.41 o 9 5 0 21.03 49.00 54.08 o 0 6 0 6791.92 6544.20 215.97 o 1 6 0 4991.33 4557.18 102.28 o 2 6 0 878.43 1020.08 31.08 o 3 6 0 353.41 363.91 18.00 o 4 6 0 13363.88 12938.50 289.19 o 5 6 0 3213.75 3220.61 88.89 o 6 6 0 16.10 2.14 13.37 o 7 6 0 697.48 786.32 93.96 o 8 6 0 381.35 485.22 67.72 o 9 6 0 74.15 66.48 66.49 o 1 7 0 4233.98 4273.08 91.05 o 2 7 0 16786.12 16512.96 339.45 o 3 7 0 15781.09 17375.08 338.99 o 4 7 0 1052.09 1066.26 36.34 o 5 7 0 510.04 463.60 30.87 o 6 7 0 945.40 1101.22 54.30 o 7 7 0 499.32 439.29 59.24 o 8 7 0 47.16 19.11 40.20 o 9 7 0 27.76 20.58 82.46 o 0 8 0 1188.02 1292.03 58.10 o 1 8 0 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11 0 49.14 85.28 43.86 o 0 12 0 9.24 76.28 26.62 o 1 12 0 79.51 60.86 14.20 o 2 12 0 866.18 868.30 41.11 o 3 12 0 0.73 36.20 16.67 o 4 12 0 682.64 687.61 36.20 o 5 12 0 12.48 53.83 25.43 o 6 12 0 15.10 5.19 33.57 o 7 12 0 7.69 30.16 39.86 o 8 12 0 10.90 32.56 80.17 o 1 13 0 2875.16 3075.31 103.16 o 2 13 0 4407.42 4120.03 128.56 o 3 13 0 5081.27 5639.13 161.83 o 4 13 0 77.16 79.95 18.81 o 5 13 0 4.20 21.65 28.97 o 6 13 0 1236.94 1360.26 117.88 o 7 13 0 1296.29 1175.01 93.49 o 8 13 0 490.70 440.95 103.92 o 0 14 0 2101.94 2362.81 129.02 o 1 14 0 1565.01 1376.83 63.36 o 2 14 0 0.54 -20.08 20.08 o 3 14 0 753.40 733.94 53.36 o 4 14 0 214.17 243.65 30.09 o 5 14 0 50.81 30.03 29.98 o 6 14 0 619.44 699.32 73.50 o 7 14 0 359.63 437.03 65.86 o 8 14 0 60.68 -24.46 69.77 o 1 15 0 95.94 104.36 21.51 o 2 15 0 825.66 757.48 55.00 o 3 15 0 5.19 -17.61 25.23 o 4 15 0 945.27 871.81 60.89 o 5 15 0 266.95 340.37 51.03 o 6 15 0 150.04 168.26 50.81 o 7 15 0 1051.35 1341.53 208.27 o 8 15 0 634.10 550.72 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0 334.79 405.58 157.17 o 0 22 0 606.85 639.42 246.69 o 1 22 0 605.80 631.42 68.55 o 2 22 0 131.02 61.10 56.88 o 3 22 0 41.44 31.16 47.52 o 1 23 0 2.28 -2.71 67.90 o 2 23 0 104.71 86.21 53.94 o 3 23 0 95.12 461.17 150.99 o 0 24 0 217.52 507.15 186.30 o 1 24 0 157.65 48.73 144.81 o 2 24 0 18.28 325.96 176.69 o -10 1 1 47.74 63.48 127.31 o -9 1 1 12.62 -38.46 38.46 o -8 1 1 916.05 799.63 73.61 o -7 1 1 18.05 70.43 21.27 o -6 1 1 118.25 137.88 17.95 o -5 1 1 1680.19 1706.59 53.12 o -4 1 1 1595.23 1854.65 66.71 o -3 1 1 207.82 206.11 19.67 o 2 1 1 128.56 51.57 16.86 o 3 1 1 1690.54 1519.47 41.70 o 4 1 1 4032.63 4262.93 103.47 o 5 1 1 1930.79 1870.10 54.50 o 6 1 1 60.82 64.34 12.12 o 7 1 1 1703.89 1798.96 92.79 o 8 1 1 1750.25 1895.42 119.55 o 9 1 1 187.52 181.85 50.98 o -10 2 1 189.75 181.84 131.77 o -9 2 1 42.29 1.51 40.52 o -8 2 1 218.11 174.86 45.53 o -7 2 1 3049.53 2978.31 105.89 o -6 2 1 799.09 853.54 37.97 o -5 2 1 453.91 474.46 24.74 o -4 2 1 27.95 -3.42 8.27 o -3 2 1 5889.58 6871.76 166.47 o -1 2 1 4.56 4.82 2.54 o 2 2 1 626.23 464.72 38.44 o 3 2 1 426.18 299.69 14.06 o 4 2 1 394.46 411.43 24.30 o 5 2 1 17.26 -10.14 10.88 o 6 2 1 44.09 16.27 11.06 o 7 2 1 35.97 75.16 22.26 o 8 2 1 246.52 254.76 53.37 o 9 2 1 41.64 32.06 40.75 o 10 2 1 107.52 193.16 145.84 o -9 3 1 391.41 464.91 63.44 o -8 3 1 2000.44 1933.87 120.20 o -7 3 1 1859.51 1846.51 95.87 o -6 3 1 933.31 995.08 39.60 o -5 3 1 76.30 62.89 11.39 o -4 3 1 1218.82 1420.95 44.41 o -3 3 1 444.72 472.83 18.35 o -2 3 1 5045.47 4838.50 141.42 o -1 3 1 4426.15 4885.40 166.55 o 1 3 1 3687.69 1759.19 169.52 o 2 3 1 1587.47 1777.13 46.02 o 3 3 1 25820.22 25312.64 532.05 o 4 3 1 5997.43 5911.46 140.93 o 5 3 1 234.38 182.95 17.00 o 6 3 1 8.57 10.46 10.25 o 7 3 1 6165.77 6273.97 198.10 o 8 3 1 2731.96 2789.60 152.97 o 9 3 1 158.94 228.50 57.83 o -9 4 1 275.50 241.34 61.32 o -8 4 1 1.08 60.26 38.80 o -7 4 1 393.62 423.42 40.80 o -6 4 1 739.99 777.10 30.95 o -5 4 1 685.64 595.78 26.17 o -4 4 1 2976.86 2910.16 80.71 o -3 4 1 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128.49 17.28 o 5 11 1 748.97 766.95 39.03 o 6 11 1 13.03 11.42 32.57 o 7 11 1 157.40 136.40 46.20 o 8 11 1 118.46 195.27 56.72 o -8 12 1 741.30 634.17 95.49 o -7 12 1 638.35 694.61 75.67 o -6 12 1 1.75 31.86 27.57 o -5 12 1 2072.80 1966.68 93.35 o -4 12 1 5178.56 5760.73 151.41 o -3 12 1 3648.37 3464.39 111.09 o -2 12 1 530.79 562.66 35.37 o -1 12 1 8766.54 9201.10 225.12 o 0 12 1 5163.20 4696.63 132.05 o 1 12 1 5148.30 4992.38 124.30 o 2 12 1 65.70 57.11 17.09 o 3 12 1 2179.13 2306.03 72.34 o 4 12 1 558.82 592.68 32.91 o 5 12 1 1472.83 1528.28 90.45 o 6 12 1 14.06 -27.52 32.29 o 7 12 1 519.26 540.68 71.43 o 8 12 1 161.25 32.30 63.87 o -8 13 1 8.21 79.45 68.15 o -7 13 1 335.98 333.40 54.25 o -6 13 1 1499.04 1579.83 104.97 o -5 13 1 838.22 826.30 65.54 o -4 13 1 16.50 25.66 18.37 o -3 13 1 4414.85 4644.19 150.85 o -2 13 1 2897.43 2883.10 105.21 o -1 13 1 46.69 54.23 18.11 o 0 13 1 1796.02 1946.58 71.45 o 1 13 1 2345.84 2132.05 73.63 o 2 13 1 4293.61 4666.32 136.30 o 3 13 1 81.78 120.51 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