#------------------------------------------------------------------------------ #$Date: 2022-09-23 05:04:31 +0300 (Fri, 23 Sep 2022) $ #$Revision: 278102 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244165.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_2244165 _cell_angle_alpha 90.000 _cell_angle_beta 102.491 _cell_angle_gamma 90.000 _cell_length_a 10.8507 _cell_length_b 23.4045 _cell_length_c 13.3019 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.7613 _cod_data_source_file hb80344sup4.hkl _cod_data_source_block 4 _shelx_title ' HP4 IN P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.22 _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 91517.78 83376.24 213.46 o 3 0 0 606.46 564.12 24.92 o 4 0 0 14678.17 14536.31 415.92 o 5 0 0 1131.65 1151.36 39.17 o 6 0 0 3739.45 3925.75 135.63 o 7 0 0 275.05 289.79 43.52 o 8 0 0 6668.49 6156.04 138.44 o 9 0 0 3412.58 3578.43 127.82 o 10 0 0 679.34 665.18 103.40 o 11 0 0 1196.83 1414.41 122.24 o 12 0 0 241.37 208.41 109.14 o 13 0 0 455.43 561.54 107.08 o 2 1 0 36246.79 36667.91 197.50 o 3 1 0 362.97 433.84 18.22 o 4 1 0 46193.83 44535.44 320.78 o 5 1 0 2766.72 2540.19 48.50 o 6 1 0 18164.97 16104.35 244.00 o 7 1 0 4337.86 4071.52 51.95 o 8 1 0 2162.17 1843.61 68.85 o 9 1 0 980.73 951.70 68.40 o 10 1 0 3.83 73.15 65.74 o 11 1 0 386.90 494.73 75.22 o 12 1 0 31.54 59.65 69.23 o 13 1 0 260.57 346.58 77.97 o 2 2 0 25925.88 27750.75 301.80 o 3 2 0 23099.17 22451.30 109.34 o 4 2 0 7148.67 7505.85 50.91 o 5 2 0 1047.93 1038.79 24.49 o 6 2 0 2192.84 2231.11 29.26 o 7 2 0 3409.70 3349.42 48.91 o 8 2 0 6509.64 6320.19 100.66 o 9 2 0 2847.47 3282.50 89.54 o 10 2 0 2735.67 2408.45 89.57 o 11 2 0 1082.00 1199.09 79.19 o 12 2 0 386.94 284.80 108.77 o 13 2 0 456.76 520.43 83.10 o 1 3 0 11.92 45.71 10.21 o 2 3 0 796.23 1085.18 29.05 o 3 3 0 5645.22 5482.09 36.92 o 4 3 0 30868.23 29818.98 173.79 o 5 3 0 11845.77 11223.30 84.00 o 6 3 0 19292.99 18986.04 277.13 o 7 3 0 3332.79 3128.91 57.14 o 8 3 0 1284.55 1066.66 64.55 o 9 3 0 167.74 113.16 55.59 o 10 3 0 77.89 23.69 59.91 o 11 3 0 14.05 48.19 70.45 o 12 3 0 1.48 -12.54 76.06 o 13 3 0 40.76 141.55 71.64 o 0 4 0 22642.21 22125.05 173.15 o 1 4 0 2540.19 2598.87 28.41 o 3 4 0 6174.50 6316.10 56.67 o 4 4 0 876.24 924.16 25.60 o 5 4 0 410.19 357.37 20.65 o 6 4 0 1724.23 1748.11 65.54 o 7 4 0 773.71 821.70 42.91 o 8 4 0 3456.65 3331.37 63.50 o 9 4 0 550.25 577.38 60.47 o 10 4 0 1788.99 1496.20 75.81 o 11 4 0 879.18 1029.82 106.77 o 12 4 0 111.17 169.29 63.52 o 13 4 0 8.32 -2.42 65.05 o 1 5 0 5439.95 5780.67 35.65 o 2 5 0 20481.76 21320.35 235.04 o 3 5 0 3093.91 3121.27 93.70 o 4 5 0 13468.06 13395.58 132.57 o 5 5 0 761.51 748.19 33.68 o 6 5 0 2526.33 2376.72 54.30 o 7 5 0 564.27 560.80 40.31 o 8 5 0 4.10 4.88 61.22 o 9 5 0 32.46 32.77 53.32 o 10 5 0 421.51 447.65 65.40 o 11 5 0 12.34 28.26 67.42 o 12 5 0 297.94 290.35 73.60 o 13 5 0 94.37 25.15 105.95 o 0 6 0 15935.67 17570.96 147.92 o 1 6 0 1779.18 1839.36 17.95 o 2 6 0 14811.49 15342.24 110.26 o 3 6 0 1272.27 1234.41 27.94 o 4 6 0 357.67 380.31 21.85 o 5 6 0 5610.30 5490.03 71.05 o 6 6 0 2822.51 2645.73 39.78 o 7 6 0 258.70 272.71 53.40 o 8 6 0 471.24 432.48 45.05 o 9 6 0 644.08 644.23 61.30 o 10 6 0 592.65 440.81 65.75 o 11 6 0 724.71 701.92 67.49 o 12 6 0 42.78 193.83 112.67 o 1 7 0 7288.85 7499.64 66.77 o 2 7 0 20358.75 21161.83 210.79 o 3 7 0 2672.53 2822.82 38.06 o 4 7 0 908.65 952.22 24.96 o 5 7 0 47.71 50.81 23.33 o 6 7 0 222.90 205.14 27.48 o 7 7 0 919.04 875.59 51.93 o 8 7 0 20.32 14.19 48.33 o 9 7 0 675.78 546.90 57.14 o 10 7 0 28.55 7.90 91.35 o 11 7 0 351.82 274.41 119.54 o 12 7 0 0.89 -45.31 100.58 o 0 8 0 4140.92 4310.40 111.72 o 1 8 0 2784.65 2923.76 24.83 o 2 8 0 4963.34 4798.09 44.84 o 3 8 0 4532.58 4586.52 34.66 o 4 8 0 308.43 255.11 20.48 o 5 8 0 17581.98 16867.55 272.66 o 6 8 0 993.29 979.25 46.64 o 7 8 0 3145.25 2910.66 151.75 o 8 8 0 2897.34 2426.09 139.56 o 9 8 0 19.02 42.29 94.31 o 10 8 0 4.97 62.05 87.57 o 11 8 0 36.91 -82.17 108.91 o 12 8 0 0.47 106.37 86.14 o 1 9 0 11968.95 12266.60 50.78 o 2 9 0 1705.70 1728.48 23.34 o 3 9 0 4055.75 4212.17 48.99 o 4 9 0 426.27 388.35 21.60 o 5 9 0 4703.47 4582.23 149.78 o 6 9 0 940.76 870.39 38.87 o 7 9 0 30.99 50.06 36.48 o 8 9 0 441.16 365.51 86.38 o 9 9 0 246.47 184.75 101.29 o 10 9 0 1477.60 1389.82 117.71 o 11 9 0 22.80 0.78 97.85 o 12 9 0 541.42 470.63 129.03 o 0 10 0 7952.59 7360.71 124.44 o 1 10 0 1886.29 2049.13 28.03 o 2 10 0 3388.33 3261.28 39.57 o 3 10 0 6417.94 6832.18 69.77 o 4 10 0 1849.06 1650.34 29.75 o 5 10 0 2099.41 2059.25 46.77 o 6 10 0 1394.58 1399.28 49.66 o 7 10 0 260.15 241.98 63.42 o 8 10 0 586.37 547.39 90.58 o 9 10 0 349.16 366.42 107.16 o 10 10 0 637.98 499.81 108.14 o 11 10 0 78.42 53.40 98.62 o 12 10 0 120.55 205.66 126.64 o 1 11 0 17970.43 17924.64 163.71 o 2 11 0 429.17 378.98 20.43 o 3 11 0 8734.38 8412.45 61.26 o 4 11 0 2883.86 2695.74 40.97 o 5 11 0 2279.80 2211.01 59.94 o 6 11 0 6695.28 6483.28 79.91 o 7 11 0 535.60 482.69 64.43 o 8 11 0 1974.56 1711.67 81.47 o 9 11 0 58.06 99.07 101.93 o 10 11 0 404.16 412.36 107.29 o 11 11 0 312.45 201.91 99.48 o 12 11 0 11.46 -9.61 125.29 o 0 12 0 20022.87 19225.27 105.78 o 1 12 0 26.93 152.43 27.28 o 2 12 0 33810.85 33539.39 324.79 o 3 12 0 2484.00 2497.34 41.37 o 4 12 0 4598.79 4614.67 53.27 o 5 12 0 1763.19 1754.62 47.50 o 6 12 0 1174.43 1216.69 69.06 o 7 12 0 5684.29 5080.60 164.68 o 8 12 0 1373.34 1304.61 130.78 o 9 12 0 1890.41 1819.37 128.48 o 10 12 0 379.35 282.35 101.77 o 11 12 0 52.63 121.15 105.33 o 12 12 0 54.76 206.27 133.31 o 1 13 0 3725.60 3829.93 37.32 o 2 13 0 4102.60 4263.71 41.86 o 3 13 0 1338.83 1333.66 34.70 o 4 13 0 15405.20 15162.55 102.69 o 5 13 0 338.98 308.00 43.90 o 6 13 0 2749.16 2710.27 227.70 o 7 13 0 2287.72 2038.10 83.91 o 8 13 0 2353.83 2340.45 92.59 o 9 13 0 184.82 124.28 94.93 o 10 13 0 9.69 -45.47 87.05 o 11 13 0 36.11 74.79 112.22 o 0 14 0 24211.94 23639.90 204.10 o 1 14 0 34.24 74.41 23.02 o 2 14 0 13712.22 13085.90 84.76 o 3 14 0 1221.22 1242.36 40.54 o 4 14 0 2629.39 2617.55 53.84 o 5 14 0 537.48 512.32 58.34 o 6 14 0 60.53 67.50 60.48 o 7 14 0 1925.62 1808.81 87.33 o 8 14 0 1580.71 1514.86 82.62 o 9 14 0 524.33 560.13 73.30 o 10 14 0 105.08 207.63 109.56 o 11 14 0 519.13 567.92 129.12 o 1 15 0 780.66 742.17 48.13 o 2 15 0 2277.11 2286.19 45.51 o 3 15 0 4952.34 4909.19 64.14 o 4 15 0 7975.87 8025.85 173.95 o 5 15 0 3216.82 3015.58 146.64 o 6 15 0 694.06 674.32 78.83 o 7 15 0 832.71 880.74 72.93 o 8 15 0 972.32 1079.83 123.09 o 9 15 0 41.01 36.18 74.27 o 10 15 0 456.42 205.84 116.45 o 11 15 0 1.28 -50.50 115.85 o 0 16 0 27696.35 27523.12 238.62 o 1 16 0 272.17 309.91 52.51 o 2 16 0 7986.14 7937.78 100.66 o 3 16 0 189.02 173.05 35.24 o 4 16 0 2832.10 2879.87 91.03 o 5 16 0 724.96 655.60 48.17 o 6 16 0 2815.12 2789.26 87.79 o 7 16 0 196.56 204.00 68.85 o 8 16 0 2099.84 2003.71 89.14 o 9 16 0 738.33 729.02 84.92 o 10 16 0 460.45 483.46 104.03 o 11 16 0 184.17 186.37 103.97 o 1 17 0 808.42 813.81 56.99 o 2 17 0 6002.38 6116.39 214.32 o 3 17 0 0.01 21.13 56.18 o 4 17 0 2654.50 2768.39 78.15 o 5 17 0 194.27 157.49 44.34 o 6 17 0 5133.49 4997.27 115.21 o 7 17 0 237.43 261.62 69.89 o 8 17 0 106.76 57.66 74.38 o 9 17 0 36.10 97.00 83.54 o 10 17 0 9.06 74.34 112.81 o 11 17 0 95.44 228.36 132.91 o 0 18 0 11722.88 12076.48 181.96 o 1 18 0 31.31 56.02 56.69 o 2 18 0 4559.55 4697.81 111.38 o 3 18 0 1723.92 1787.50 72.37 o 4 18 0 213.96 254.66 61.27 o 5 18 0 2.48 -26.60 63.42 o 6 18 0 764.97 704.77 71.45 o 7 18 0 201.78 215.34 67.87 o 8 18 0 1799.02 1832.63 91.21 o 9 18 0 270.81 303.88 73.54 o 10 18 0 710.14 653.04 84.56 o 1 19 0 3332.17 3431.99 124.38 o 2 19 0 962.43 974.14 65.65 o 3 19 0 554.12 609.37 64.72 o 4 19 0 36.95 39.73 62.66 o 5 19 0 301.96 262.87 65.00 o 6 19 0 362.85 458.20 121.09 o 7 19 0 209.33 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9571.24 66.72 o -4 3 1 17368.82 17253.85 167.01 o -3 3 1 26474.11 26730.81 189.51 o -2 3 1 40119.42 39417.71 278.88 o -1 3 1 1711.51 1824.05 51.60 o 0 3 1 8070.25 8506.74 56.56 o 1 3 1 646.09 678.30 23.99 o 2 3 1 76665.55 73391.35 322.24 o 3 3 1 5974.72 5913.74 214.51 o 4 3 1 10002.36 9534.24 86.35 o 5 3 1 142.78 102.54 18.73 o 6 3 1 6807.24 6883.37 99.88 o 7 3 1 858.46 825.24 70.50 o 8 3 1 403.99 455.33 57.21 o 9 3 1 1.08 1.11 56.58 o 10 3 1 0.11 11.13 61.99 o 11 3 1 202.81 191.85 62.90 o 12 3 1 27.28 39.81 72.83 o 13 3 1 240.06 299.61 72.22 o -13 4 1 14.24 100.83 69.57 o -12 4 1 22.14 34.30 71.78 o -11 4 1 684.82 782.42 98.78 o -10 4 1 560.53 462.40 67.89 o -9 4 1 1009.31 1006.78 68.56 o -8 4 1 1054.34 992.95 51.36 o -7 4 1 923.95 932.42 36.73 o -6 4 1 973.20 1141.28 33.87 o -5 4 1 14.64 28.36 11.77 o -4 4 1 27721.80 27654.75 220.96 o -3 4 1 8769.18 9981.83 89.49 o -2 4 1 32534.97 32488.66 261.06 o -1 4 1 1856.12 1964.80 32.31 o 0 4 1 24853.90 24741.14 85.34 o 1 4 1 10.44 13.33 17.43 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