#------------------------------------------------------------------------------ #$Date: 2023-04-29 04:48:30 +0300 (Sat, 29 Apr 2023) $ #$Revision: 282920 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022757.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_2022757 _cell_angle_alpha 90.000 _cell_angle_beta 107.645 _cell_angle_gamma 90.000 _cell_length_a 9.5796 _cell_length_b 9.5104 _cell_length_c 9.7960 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.5999 _cod_data_source_file jy2030Isup2.hkl _cod_data_source_block I _shelx_title ' b1473_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.37 _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 52788.96 74368.07 3362.42 o 2 0 0 176.97 211.68 10.22 o 3 0 0 4143.13 3903.75 119.92 o 4 0 0 3446.06 3807.10 273.53 o 5 0 0 49708.00 46931.55 1383.85 o 6 0 0 51743.43 49684.95 1466.06 o 7 0 0 15133.37 15545.55 332.26 o 8 0 0 155.61 217.29 14.07 o 9 0 0 315.67 340.26 16.34 o 10 0 0 1744.49 1673.87 60.44 o 11 0 0 14564.43 14478.23 744.72 o 12 0 0 13394.56 14373.78 446.31 o 13 0 0 2207.75 2456.04 99.00 o 14 0 0 44.84 47.42 23.75 o 15 0 0 44.07 74.58 17.40 o 1 1 0 5305.12 5270.57 109.87 o 2 1 0 25273.08 21329.41 889.15 o 3 1 0 1031.19 1116.24 68.57 o 4 1 0 15221.20 13595.02 326.76 o 5 1 0 10963.11 10400.06 182.51 o 6 1 0 1024.15 1103.68 21.81 o 7 1 0 10119.61 10070.77 178.74 o 8 1 0 2794.27 2869.41 57.75 o 9 1 0 1568.16 1671.13 38.18 o 10 1 0 3777.64 3957.05 89.97 o 11 1 0 150.04 164.61 11.71 o 12 1 0 488.87 524.13 31.99 o 13 1 0 1621.63 1729.14 54.34 o 14 1 0 49.02 50.20 11.63 o 15 1 0 309.18 324.07 23.04 o 0 2 0 198.25 225.89 7.22 o 1 2 0 10124.82 10308.00 163.55 o 2 2 0 46054.92 46219.56 769.06 o 3 2 0 56493.12 54127.00 918.44 o 4 2 0 16496.68 14082.59 335.80 o 5 2 0 1459.26 1380.88 41.22 o 6 2 0 1308.07 1347.75 29.94 o 7 2 0 7092.06 6993.16 128.86 o 8 2 0 13920.70 13980.92 246.44 o 9 2 0 13112.90 13353.14 260.96 o 10 2 0 5057.56 5080.27 119.58 o 11 2 0 187.30 208.03 12.99 o 12 2 0 842.03 878.23 33.39 o 13 2 0 2935.81 3119.77 85.42 o 14 2 0 4059.38 4424.23 141.52 o 15 2 0 2452.88 2633.77 63.46 o 1 3 0 21393.22 21734.12 2329.50 o 2 3 0 14889.49 15998.07 247.17 o 3 3 0 63.16 141.25 5.32 o 4 3 0 10428.20 9787.02 187.88 o 5 3 0 7541.02 7259.96 163.92 o 6 3 0 478.22 451.05 17.57 o 7 3 0 7587.83 7235.39 132.81 o 8 3 0 2850.60 2821.21 57.91 o 9 3 0 1083.28 1109.89 27.12 o 10 3 0 2789.05 2803.13 60.34 o 11 3 0 1112.21 1196.31 30.50 o 12 3 0 102.44 132.37 11.16 o 13 3 0 1517.54 1534.99 49.43 o 14 3 0 244.03 256.55 17.09 o 0 4 0 42667.15 42354.70 1035.42 o 1 4 0 22407.57 22724.21 405.65 o 2 4 0 5407.34 5719.01 122.37 o 3 4 0 1339.03 1485.68 25.11 o 4 4 0 7003.26 7027.01 124.66 o 5 4 0 18815.15 18030.25 313.08 o 6 4 0 24108.54 22575.87 391.23 o 7 4 0 11443.88 10707.12 176.97 o 8 4 0 1850.80 1822.19 38.21 o 9 4 0 857.85 858.30 23.23 o 10 4 0 2782.41 2797.74 56.14 o 11 4 0 6143.22 6219.25 111.84 o 12 4 0 5100.80 5297.17 111.64 o 13 4 0 1938.60 2004.32 44.56 o 14 4 0 400.56 406.35 19.05 o 1 5 0 11.76 32.45 2.99 o 2 5 0 41.31 62.81 5.40 o 3 5 0 115.61 154.55 13.11 o 4 5 0 3.60 61.46 8.27 o 5 5 0 33.46 70.68 5.02 o 6 5 0 91.16 147.69 8.63 o 7 5 0 94.87 97.57 8.12 o 8 5 0 68.69 96.83 8.03 o 9 5 0 92.42 97.98 8.22 o 10 5 0 10.05 29.93 6.12 o 11 5 0 8.01 19.64 6.57 o 12 5 0 3.15 18.79 6.40 o 13 5 0 8.85 10.62 6.80 o 14 5 0 1.26 8.99 7.59 o 0 6 0 12601.19 13169.60 236.20 o 1 6 0 10600.20 10956.35 155.65 o 2 6 0 6969.49 7120.13 127.04 o 3 6 0 9154.11 9372.30 181.92 o 4 6 0 11160.88 11652.05 204.83 o 5 6 0 9576.96 9621.65 139.56 o 6 6 0 6839.74 7001.95 111.20 o 7 6 0 3870.40 3904.84 66.93 o 8 6 0 5669.47 5567.30 86.87 o 9 6 0 4169.91 4064.80 67.82 o 10 6 0 3144.04 3209.96 56.07 o 11 6 0 3261.29 3419.59 59.91 o 12 6 0 1510.91 1639.78 38.25 o 13 6 0 1189.30 1192.32 39.13 o 14 6 0 950.47 915.83 31.51 o 1 7 0 39.50 38.40 4.25 o 2 7 0 467.21 509.24 15.28 o 3 7 0 1.84 27.06 8.76 o 4 7 0 100.60 120.53 8.45 o 5 7 0 4.16 27.61 8.87 o 6 7 0 166.07 192.57 8.33 o 7 7 0 167.76 210.08 10.24 o 8 7 0 14.93 34.81 8.43 o 9 7 0 518.29 523.68 17.85 o 10 7 0 98.57 113.51 8.78 o 11 7 0 103.37 98.23 8.65 o 12 7 0 104.64 101.17 10.99 o 13 7 0 7.77 18.29 8.78 o 0 8 0 348.52 390.79 13.55 o 1 8 0 4659.88 4697.90 66.58 o 2 8 0 18418.57 18396.96 319.30 o 3 8 0 20584.29 20092.16 348.46 o 4 8 0 9786.67 9940.20 180.79 o 5 8 0 800.28 898.74 23.09 o 6 8 0 480.27 502.25 16.17 o 7 8 0 2909.23 2828.87 69.68 o 8 8 0 9077.58 9110.85 157.62 o 9 8 0 7355.46 7379.58 125.57 o 10 8 0 2976.57 2988.79 58.00 o 11 8 0 279.60 260.02 15.40 o 12 8 0 262.06 284.87 21.60 o 13 8 0 1794.37 1780.90 47.15 o 1 9 0 3661.39 3726.31 59.05 o 2 9 0 5169.40 5126.56 89.99 o 3 9 0 350.23 378.23 12.86 o 4 9 0 4351.37 4566.07 88.61 o 5 9 0 3099.04 3141.03 62.61 o 6 9 0 411.52 431.19 16.59 o 7 9 0 3605.84 3629.40 76.60 o 8 9 0 919.08 905.21 29.76 o 9 9 0 546.45 540.74 19.67 o 10 9 0 1488.36 1471.63 42.75 o 11 9 0 90.76 87.64 13.43 o 12 9 0 158.38 157.05 17.08 o 0 10 0 17249.81 18027.76 317.16 o 1 10 0 8985.31 9508.82 128.02 o 2 10 0 1927.42 2050.80 37.91 o 3 10 0 381.82 443.57 14.32 o 4 10 0 3363.27 3403.08 70.38 o 5 10 0 9427.95 9147.66 171.51 o 6 10 0 7718.39 7837.95 140.93 o 7 10 0 2882.30 2865.21 64.48 o 8 10 0 437.14 443.16 20.48 o 9 10 0 402.19 390.97 20.82 o 10 10 0 1973.54 1882.82 54.99 o 11 10 0 5386.94 5209.48 111.10 o 1 11 0 3941.16 4163.49 66.77 o 2 11 0 2757.99 2892.70 53.77 o 3 11 0 127.58 123.85 8.70 o 4 11 0 3818.98 3710.64 67.84 o 5 11 0 2135.74 2086.95 48.26 o 6 11 0 387.97 466.59 17.59 o 7 11 0 2530.41 2457.79 58.44 o 8 11 0 724.04 732.93 27.64 o 9 11 0 443.28 405.37 26.08 o 10 11 0 980.37 968.24 34.95 o 0 12 0 435.99 476.60 22.20 o 1 12 0 688.59 767.41 24.63 o 2 12 0 10072.79 10204.24 184.87 o 3 12 0 15964.97 16119.90 269.50 o 4 12 0 6084.84 5968.55 109.50 o 5 12 0 235.53 283.57 15.59 o 6 12 0 217.71 230.78 16.02 o 7 12 0 762.41 740.68 28.24 o 8 12 0 6876.95 6789.69 151.62 o 9 12 0 7163.86 7074.71 145.08 o 1 13 0 1286.78 1323.04 36.21 o 2 13 0 1428.00 1529.72 37.19 o 3 13 0 24.98 22.51 7.14 o 4 13 0 1150.77 1137.70 36.78 o 5 13 0 710.02 708.37 22.87 o 6 13 0 230.58 233.17 17.44 o 7 13 0 767.33 823.84 46.76 o 8 13 0 201.90 203.19 17.64 o 0 14 0 5730.83 6162.14 421.86 o 1 14 0 3368.17 3622.88 114.58 o 2 14 0 1095.27 1131.54 43.41 o 3 14 0 264.04 287.05 19.39 o 4 14 0 1318.33 1327.45 41.21 o 5 14 0 3689.73 3623.23 78.58 o 6 14 0 3896.07 3885.60 90.20 o 7 14 0 2533.18 2447.04 72.12 o 1 15 0 1079.92 1145.27 38.65 o 2 15 0 663.76 710.26 34.12 o 3 15 0 1.00 22.32 12.60 o 4 15 0 564.49 638.36 27.10 o -15 1 1 966.42 1078.02 36.31 o -14 1 1 1396.02 1514.52 48.39 o -13 1 1 2675.29 2841.75 70.06 o -12 1 1 4358.40 4691.81 114.53 o -11 1 1 4429.65 4629.93 100.27 o -10 1 1 1573.87 1634.84 38.08 o -9 1 1 3168.62 3199.37 63.93 o -8 1 1 7408.46 7465.93 135.37 o -7 1 1 11849.25 11666.38 213.48 o -6 1 1 23502.94 21836.20 415.01 o -5 1 1 13455.50 13016.89 345.85 o -4 1 1 7611.93 7897.92 359.00 o -3 1 1 8908.99 9070.15 171.74 o -2 1 1 25248.74 22761.53 1078.29 o -1 1 1 38536.97 37390.52 1524.81 o 0 1 1 34246.40 34413.18 773.07 o 1 1 1 23084.90 24407.67 592.65 o 2 1 1 619.87 538.89 16.95 o 3 1 1 5581.52 5619.43 187.96 o 4 1 1 13912.58 13220.93 319.12 o 5 1 1 25351.30 24098.21 503.62 o 6 1 1 16473.32 16378.91 246.65 o 7 1 1 5623.51 5783.34 99.40 o 8 1 1 2235.72 2341.72 48.93 o 9 1 1 1703.98 1731.36 39.34 o 10 1 1 7060.04 7509.13 157.57 o 11 1 1 6866.08 7128.62 231.61 o 12 1 1 3204.33 3572.30 92.27 o 13 1 1 1289.60 1390.68 42.18 o 14 1 1 420.34 472.84 22.43 o -15 2 1 219.19 218.05 19.35 o -14 2 1 10.83 11.36 10.15 o -13 2 1 567.54 607.44 29.08 o -12 2 1 542.68 575.68 27.95 o -11 2 1 0.98 13.86 5.35 o -10 2 1 1407.76 1500.78 33.76 o -9 2 1 2913.68 2824.98 58.22 o -8 2 1 498.22 605.27 18.37 o -7 2 1 2993.38 2902.16 63.27 o -6 2 1 1306.10 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38497.88 1133.10 o -2 3 1 66501.55 67081.12 1870.05 o -1 3 1 11220.11 11780.73 209.60 o 0 3 1 180.03 205.93 6.90 o 1 3 1 3549.97 3949.18 66.39 o 2 3 1 23477.18 22850.38 846.26 o 3 3 1 44567.03 35550.24 1565.82 o 4 3 1 33694.73 31384.62 657.55 o 5 3 1 2655.55 2484.36 48.75 o 6 3 1 303.88 353.15 13.01 o 7 3 1 3569.94 3405.81 67.48 o 8 3 1 10345.44 10538.95 189.71 o 9 3 1 13256.67 13721.81 244.72 o 10 3 1 4368.92 4506.88 89.81 o 11 3 1 812.38 872.14 24.41 o 12 3 1 542.02 564.21 19.45 o 13 3 1 1678.28 1784.82 49.07 o 14 3 1 2426.44 2511.04 56.28 o -14 4 1 201.14 220.21 15.55 o -13 4 1 634.37 629.24 23.52 o -12 4 1 363.50 402.57 18.05 o -11 4 1 683.75 696.41 22.27 o -10 4 1 2426.62 2470.57 51.60 o -9 4 1 464.76 517.08 16.81 o -8 4 1 2860.41 2721.01 57.37 o -7 4 1 7907.26 7432.27 136.42 o -6 4 1 168.03 151.18 12.59 o -5 4 1 6889.53 6585.70 142.10 o -4 4 1 14441.71 14154.74 226.54 o -3 4 1 430.99 525.68 13.92 o -2 4 1 14127.83 13680.27 188.95 o -1 4 1 6901.52 6874.98 111.96 o 0 4 1 86.69 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6.54 o 4 5 1 2375.39 2437.93 43.47 o 5 5 1 26119.74 25308.88 378.06 o 6 5 1 28703.75 27767.03 390.66 o 7 5 1 8533.84 8711.44 129.20 o 8 5 1 173.75 218.69 11.14 o 9 5 1 145.94 184.51 9.86 o 10 5 1 2712.38 2795.66 64.65 o 11 5 1 8571.67 8845.98 135.36 o 12 5 1 6055.15 6263.18 100.48 o 13 5 1 1183.32 1213.36 31.19 o 14 5 1 148.50 144.27 14.42 o -14 6 1 17.94 22.16 7.99 o -13 6 1 1452.53 1457.32 34.20 o -12 6 1 1620.25 1634.46 39.43 o -11 6 1 55.08 69.30 7.72 o -10 6 1 3888.00 3897.24 71.14 o -9 6 1 3716.91 3602.10 71.00 o -8 6 1 1857.29 1733.92 38.62 o -7 6 1 9057.54 8924.73 151.21 o -6 6 1 2704.42 2665.55 54.80 o -5 6 1 1929.41 1991.72 35.21 o -4 6 1 14128.52 13850.25 208.63 o -3 6 1 2723.32 2817.86 46.55 o -2 6 1 3281.25 3473.77 55.47 o -1 6 1 16751.61 16978.47 254.00 o 0 6 1 1322.55 1386.42 23.56 o 1 6 1 6035.42 6123.21 158.11 o 2 6 1 13764.28 13518.12 218.64 o 3 6 1 740.25 733.88 21.43 o 4 6 1 8620.95 8117.33 134.68 o 5 6 1 6853.08 6631.41 104.97 o 6 6 1 77.31 112.97 10.28 o 7 6 1 4531.89 4544.53 71.83 o 8 6 1 1761.71 1777.56 34.78 o 9 6 1 6.77 30.25 5.60 o 10 6 1 1213.10 1223.28 27.59 o 11 6 1 1287.67 1308.39 29.74 o 12 6 1 90.45 85.01 9.70 o 13 6 1 945.90 976.73 31.02 o -13 7 1 1476.02 1482.55 37.33 o -12 7 1 173.57 162.38 11.46 o -11 7 1 182.48 173.94 10.77 o -10 7 1 4401.99 4205.25 70.36 o -9 7 1 11914.85 11581.98 182.69 o -8 7 1 11703.24 11389.90 182.38 o -7 7 1 4499.49 4482.60 75.82 o -6 7 1 194.32 208.51 11.62 o -5 7 1 545.38 618.85 18.99 o -4 7 1 13206.80 13012.52 255.65 o -3 7 1 39971.50 39218.96 671.54 o -2 7 1 22186.13 21986.72 309.44 o -1 7 1 1184.46 1362.27 24.35 o 0 7 1 146.95 188.08 6.06 o 1 7 1 1907.42 2116.23 37.20 o 2 7 1 28995.23 27311.13 588.09 o 3 7 1 29194.09 28375.54 452.44 o 4 7 1 13218.55 12633.68 224.15 o 5 7 1 598.10 596.92 18.94 o 6 7 1 90.81 113.87 7.17 o 7 7 1 2362.06 2264.92 40.13 o 8 7 1 10848.72 10743.55 161.78 o 9 7 1 14246.14 13934.34 204.85 o 10 7 1 2218.52 2233.98 42.83 o 11 7 1 90.81 114.46 10.26 o 12 7 1 96.23 122.66 15.47 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