#------------------------------------------------------------------------------ #$Date: 2023-04-15 04:47:12 +0300 (Sat, 15 Apr 2023) $ #$Revision: 282647 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022739.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_2022739 _cell_angle_alpha 90.000 _cell_angle_beta 93.257 _cell_angle_gamma 90.000 _cell_length_a 9.4445 _cell_length_b 8.9404 _cell_length_c 20.2237 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file jy2029Isup2.hkl _cod_data_source_block I _shelx_title ' shi_4520_rola_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.74 _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 56046.35 55123.55 359.07 o 2 0 0 4329.50 4248.34 54.51 o 3 0 0 443.07 498.45 24.58 o 4 0 0 4825.45 4786.22 82.51 o 5 0 0 2309.32 2518.11 98.44 o 6 0 0 1143.25 1162.89 72.75 o 7 0 0 329.93 350.92 45.00 o 8 0 0 147.55 128.24 29.74 o 9 0 0 68.30 50.22 22.70 o 10 0 0 352.48 424.44 63.87 o 11 0 0 132.13 163.86 43.12 o 1 1 0 2112.70 2102.22 26.55 o 2 1 0 13736.66 14380.61 145.51 o 3 1 0 11818.07 12422.52 150.75 o 4 1 0 3412.89 3652.12 50.94 o 5 1 0 40.84 44.99 8.08 o 6 1 0 542.17 556.36 36.18 o 7 1 0 309.26 286.19 29.12 o 8 1 0 68.86 87.18 21.95 o 9 1 0 235.56 274.87 31.58 o 10 1 0 1.17 -5.22 13.85 o 11 1 0 4.69 32.63 17.81 o 0 2 0 128.47 120.03 5.12 o 1 2 0 7558.77 7251.92 41.01 o 2 2 0 508.61 625.31 12.87 o 3 2 0 2487.91 2741.27 42.29 o 4 2 0 930.73 1019.85 25.26 o 5 2 0 130.09 123.95 12.18 o 6 2 0 0.94 9.27 7.39 o 7 2 0 102.50 63.73 15.06 o 8 2 0 61.07 40.37 13.93 o 9 2 0 2.24 11.34 37.09 o 10 2 0 1.35 -15.23 18.12 o 11 2 0 155.35 134.14 27.50 o 1 3 0 219.48 233.49 6.47 o 2 3 0 12.15 14.53 2.62 o 3 3 0 3691.58 3692.77 56.82 o 4 3 0 2277.22 2330.59 37.79 o 5 3 0 2157.28 2277.09 48.81 o 6 3 0 1020.81 959.52 35.57 o 7 3 0 218.64 199.82 46.28 o 8 3 0 108.18 98.48 31.46 o 9 3 0 12.19 1.92 22.31 o 10 3 0 193.53 170.43 28.50 o 0 4 0 4138.74 4223.87 41.27 o 1 4 0 9081.65 8836.14 76.87 o 2 4 0 6212.67 6200.15 67.42 o 3 4 0 4930.68 4817.64 63.77 o 4 4 0 1347.21 1227.37 28.40 o 5 4 0 955.67 950.21 34.54 o 6 4 0 1154.35 1180.39 40.02 o 7 4 0 302.73 334.21 30.10 o 8 4 0 218.02 210.91 26.19 o 9 4 0 184.56 167.96 33.02 o 10 4 0 61.32 52.16 33.57 o 1 5 0 872.09 931.35 16.62 o 2 5 0 230.06 261.71 11.02 o 3 5 0 56.60 66.02 9.14 o 4 5 0 130.23 141.00 11.56 o 5 5 0 8.98 16.20 5.94 o 6 5 0 35.33 49.67 14.73 o 7 5 0 0.59 10.70 9.86 o 8 5 0 31.80 38.07 23.81 o 9 5 0 0.01 43.45 31.68 o 0 6 0 28.48 27.37 6.39 o 1 6 0 1140.10 1051.50 20.32 o 2 6 0 3791.68 3789.10 54.78 o 3 6 0 1753.55 1590.73 61.23 o 4 6 0 384.73 437.02 33.49 o 5 6 0 421.59 432.34 29.43 o 6 6 0 190.46 187.07 22.22 o 7 6 0 553.13 523.49 38.73 o 8 6 0 392.64 470.50 69.53 o 9 6 0 192.01 94.00 39.01 o 1 7 0 39.95 29.98 3.96 o 2 7 0 1.60 -6.39 6.39 o 3 7 0 18.23 17.30 8.10 o 4 7 0 200.63 212.16 32.93 o 5 7 0 137.70 112.03 32.02 o 6 7 0 0.87 1.83 19.98 o 7 7 0 7.02 2.22 18.98 o 8 7 0 43.39 38.07 27.19 o 0 8 0 6.32 1.41 11.57 o 1 8 0 33.39 29.28 7.26 o 2 8 0 142.32 152.06 13.81 o 3 8 0 192.95 229.37 26.71 o 4 8 0 87.67 46.54 23.03 o 5 8 0 188.40 173.92 42.78 o 6 8 0 50.88 81.99 20.19 o 7 8 0 88.87 82.27 22.80 o 1 9 0 104.41 78.13 12.55 o 2 9 0 161.52 157.45 20.42 o 3 9 0 110.87 133.67 24.76 o 4 9 0 2.14 15.52 15.05 o 5 9 0 0.36 23.16 18.02 o 0 10 0 924.73 1092.20 96.44 o 1 10 0 601.46 646.28 54.26 o 2 10 0 223.55 266.08 35.14 o 3 10 0 62.40 81.07 31.46 o -11 1 1 5.54 1.11 46.42 o -10 1 1 50.44 32.29 69.00 o -9 1 1 6.95 18.37 14.95 o -8 1 1 32.13 57.74 15.26 o -7 1 1 142.64 131.36 20.28 o -6 1 1 11.65 15.84 8.76 o -5 1 1 4.02 -1.33 4.78 o -4 1 1 5522.05 5588.50 62.78 o -3 1 1 21611.73 22265.59 207.25 o -2 1 1 8037.83 8242.73 50.99 o -1 1 1 3382.61 3293.53 41.89 o 0 1 1 9713.10 9779.06 49.97 o 1 1 1 3596.20 3887.08 34.05 o 2 1 1 1494.63 1509.54 20.28 o 3 1 1 6223.38 6507.45 49.79 o 4 1 1 10804.96 11389.93 91.88 o 5 1 1 5407.17 5569.31 82.66 o 6 1 1 490.59 468.86 33.74 o 7 1 1 592.65 619.02 41.65 o 8 1 1 745.65 752.61 34.15 o 9 1 1 356.73 356.86 36.69 o 10 1 1 108.03 112.14 24.43 o 11 1 1 121.26 128.44 25.73 o -11 2 1 84.95 62.75 20.16 o -10 2 1 219.64 238.55 33.41 o -9 2 1 920.08 982.38 60.49 o -8 2 1 804.79 925.60 54.66 o -7 2 1 3260.61 3360.70 94.39 o -6 2 1 4238.68 4520.69 99.30 o -5 2 1 4490.77 4276.69 67.83 o -4 2 1 3697.29 3862.14 56.12 o -3 2 1 4586.72 4634.24 46.19 o -2 2 1 2239.03 2132.29 46.53 o -1 2 1 1923.06 1853.43 36.49 o 0 2 1 9.53 17.66 1.81 o 1 2 1 4104.95 4152.58 30.52 o 2 2 1 191.22 172.18 6.93 o 3 2 1 104.11 139.23 8.05 o 4 2 1 328.63 348.06 15.03 o 5 2 1 329.63 308.91 15.57 o 6 2 1 24.85 29.33 7.13 o 7 2 1 35.42 19.95 6.90 o 8 2 1 16.89 7.44 12.08 o 9 2 1 3.29 -14.27 17.20 o 10 2 1 95.88 73.05 21.14 o -10 3 1 4.43 -10.73 12.83 o -9 3 1 21.22 14.68 29.94 o -8 3 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9.51 o 7 4 1 15.90 20.79 26.69 o 8 4 1 2.72 -11.01 17.45 o 9 4 1 105.90 88.66 21.28 o 10 4 1 6.20 -1.00 25.03 o -9 5 1 31.90 19.59 27.91 o -8 5 1 87.95 85.01 31.35 o -7 5 1 134.55 109.40 16.51 o -6 5 1 423.82 339.74 25.05 o -5 5 1 603.08 580.80 51.47 o -4 5 1 642.21 619.83 29.58 o -3 5 1 2202.38 2318.56 47.37 o -2 5 1 5251.41 5379.98 63.67 o -1 5 1 5027.90 4828.53 67.23 o 0 5 1 1109.56 1010.23 17.33 o 1 5 1 4169.21 4249.67 50.82 o 2 5 1 4533.56 4387.96 32.03 o 3 5 1 3505.22 3615.59 43.52 o 4 5 1 1179.48 1207.94 48.29 o 5 5 1 1070.79 1022.45 32.79 o 6 5 1 997.40 1032.11 85.84 o 7 5 1 422.00 497.20 35.20 o 8 5 1 495.76 565.05 72.52 o 9 5 1 463.28 455.29 68.75 o -9 6 1 5.25 57.76 31.91 o -8 6 1 213.27 231.95 53.16 o -7 6 1 350.85 306.14 53.44 o -6 6 1 789.49 817.23 42.29 o -5 6 1 872.05 908.54 39.65 o -4 6 1 605.81 655.74 91.92 o -3 6 1 302.91 328.09 18.32 o -2 6 1 41.99 18.79 6.88 o -1 6 1 158.11 160.46 7.48 o 0 6 1 23.78 17.47 3.14 o 1 6 1 21.29 17.03 3.48 o 2 6 1 86.48 83.13 7.06 o 3 6 1 187.12 167.96 11.88 o 4 6 1 227.12 223.22 8.61 o 5 6 1 7.34 7.99 12.21 o 6 6 1 18.54 26.45 16.29 o 7 6 1 78.82 95.69 21.67 o 8 6 1 57.35 124.91 40.12 o 9 6 1 6.71 21.64 27.19 o -8 7 1 2.09 15.70 31.24 o -7 7 1 24.44 30.41 27.52 o -6 7 1 20.66 37.84 27.91 o -5 7 1 28.18 46.28 24.08 o -4 7 1 9.73 19.20 14.82 o -3 7 1 0.27 -14.87 16.26 o -2 7 1 246.04 246.74 15.60 o -1 7 1 46.04 39.96 6.29 o 0 7 1 35.64 24.91 5.22 o 1 7 1 4.58 0.87 3.26 o 2 7 1 170.38 140.53 11.70 o 3 7 1 34.93 44.33 7.21 o 4 7 1 169.92 164.09 18.51 o 5 7 1 103.80 110.27 19.64 o 6 7 1 49.79 39.29 16.84 o 7 7 1 23.48 21.93 20.81 o 8 7 1 7.55 -6.55 27.08 o -7 8 1 262.91 198.21 48.83 o -6 8 1 330.29 279.94 51.61 o -5 8 1 576.47 507.12 64.20 o -4 8 1 626.20 671.89 56.65 o -3 8 1 73.53 55.86 15.24 o -2 8 1 44.15 38.38 10.27 o -1 8 1 43.02 59.29 11.54 o 0 8 1 144.96 116.89 11.53 o 1 8 1 77.90 74.28 8.49 o 2 8 1 131.38 117.81 12.45 o 3 8 1 329.09 269.38 29.80 o 4 8 1 77.46 45.09 16.13 o 5 8 1 113.77 125.26 59.10 o 6 8 1 22.86 23.14 18.76 o 7 8 1 1.57 0.28 16.28 o -6 9 1 44.38 51.93 17.07 o -5 9 1 282.30 252.02 50.22 o -4 9 1 346.94 348.06 62.65 o -3 9 1 359.78 333.88 35.28 o -2 9 1 384.44 368.17 34.53 o -1 9 1 92.06 91.84 15.13 o 0 9 1 179.94 215.28 30.10 o 1 9 1 183.78 216.36 22.40 o 2 9 1 308.19 295.98 31.56 o 3 9 1 95.11 90.42 16.17 o 4 9 1 255.07 246.88 40.01 o 5 9 1 290.73 311.35 35.79 o -3 10 1 39.35 -3.44 17.31 o -2 10 1 12.19 -9.99 18.76 o -1 10 1 32.84 39.31 20.78 o 0 10 1 12.78 36.78 22.26 o 1 10 1 0.07 21.15 18.81 o 2 10 1 4.72 7.81 13.33 o 3 10 1 22.61 25.41 20.70 o -11 0 2 86.80 88.78 33.52 o -10 0 2 26.34 39.01 21.20 o -9 0 2 46.39 57.04 25.86 o -8 0 2 36.20 18.64 13.37 o -7 0 2 500.25 546.74 55.71 o -6 0 2 168.51 156.76 27.80 o -5 0 2 349.97 443.47 40.67 o -4 0 2 1239.85 1278.27 42.10 o -3 0 2 1912.97 2224.88 47.79 o -2 0 2 43.18 44.70 6.08 o -1 0 2 2367.68 2348.33 31.45 o 0 0 2 22237.90 11956.26 10355.09 o 1 0 2 4977.71 5093.87 52.71 o 2 0 2 29692.04 29506.30 208.97 o 3 0 2 510.94 487.24 28.41 o 4 0 2 10616.38 11210.71 132.38 o 5 0 2 2986.33 3012.91 110.20 o 6 0 2 1724.40 1718.40 91.00 o 7 0 2 962.30 1022.56 77.30 o 8 0 2 685.90 644.95 66.14 o 9 0 2 389.08 419.50 57.60 o 10 0 2 154.87 163.19 39.79 o 11 0 2 23.10 84.62 34.51 o -11 1 2 62.27 72.13 35.68 o -10 1 2 359.84 371.94 41.42 o -9 1 2 1170.36 1149.19 65.64 o -8 1 2 374.25 365.97 40.84 o -7 1 2 235.04 255.90 26.35 o -6 1 2 21.99 20.51 9.54 o -5 1 2 372.26 314.26 19.26 o -4 1 2 8762.25 9001.85 78.56 o -3 1 2 10094.59 10086.02 101.89 o -2 1 2 30777.24 30998.04 278.22 o -1 1 2 673.59 668.07 13.59 o 0 1 2 5536.67 5448.86 35.59 o 1 1 2 614.73 606.20 10.14 o 2 1 2 964.46 875.63 16.01 o 3 1 2 1193.66 1156.36 21.06 o 4 1 2 1996.10 2104.05 32.17 o 5 1 2 53.62 47.99 6.89 o 6 1 2 1.95 8.11 6.00 o 7 1 2 87.17 85.17 11.15 o 8 1 2 83.13 90.50 12.38 o 9 1 2 17.68 1.17 15.09 o 10 1 2 150.86 126.47 22.99 o 11 1 2 1.25 -18.62 18.62 o -11 2 2 2.32 14.12 16.54 o -10 2 2 17.42 8.63 14.55 o -9 2 2 2.91 12.67 18.67 o -8 2 2 22.05 8.49 24.44 o -7 2 2 23.65 29.91 13.58 o -6 2 2 108.09 169.90 21.04 o -5 2 2 272.80 258.23 17.35 o -4 2 2 1294.17 1383.46 33.26 o -3 2 2 1719.74 1739.22 29.48 o -2 2 2 2600.96 2688.55 25.66 o -1 2 2 14061.64 14727.50 201.72 o 0 2 2 6846.67 6738.69 37.59 o 1 2 2 17383.15 17761.64 82.65 o 2 2 2 950.19 986.36 18.49 o 3 2 2 183.68 148.88 8.51 o 4 2 2 437.57 536.08 18.93 o 5 2 2 1043.96 1141.02 30.21 o 6 2 2 597.97 612.44 27.46 o 7 2 2 167.81 173.64 16.48 o 8 2 2 192.14 160.59 16.94 o 9 2 2 40.27 25.84 22.00 o 10 2 2 14.85 20.72 21.72 o -10 3 2 402.85 378.27 41.07 o -9 3 2 630.89 642.36 48.43 o -8 3 2 1558.61 1508.19 67.87 o -7 3 2 1065.26 1136.57 54.58 o -6 3 2 1977.99 2010.99 49.81 o -5 3 2 2571.35 2507.33 48.98 o -4 3 2 2886.16 2645.83 42.45 o -3 3 2 6453.37 6527.83 102.11 o -2 3 2 5059.76 5093.90 66.00 o -1 3 2 9521.76 9414.40 62.05 o 0 3 2 2023.85 1942.53 20.20 o 1 3 2 6587.72 6324.85 41.49 o 2 3 2 8148.82 8260.52 67.25 o 3 3 2 4250.53 4049.29 72.09 o 4 3 2 1341.38 1296.14 31.46 o 5 3 2 411.39 400.98 27.65 o 6 3 2 1239.29 1134.95 51.31 o 7 3 2 852.38 840.14 48.57 o 8 3 2 218.89 217.89 27.12 o 9 3 2 129.60 115.86 21.64 o 10 3 2 1.66 16.92 15.58 o -10 4 2 113.66 115.58 38.68 o -9 4 2 38.88 17.09 19.25 o -8 4 2 62.60 45.96 12.78 o -7 4 2 0.49 2.06 9.39 o -6 4 2 22.32 9.87 5.76 o -5 4 2 67.93 48.74 6.75 o -4 4 2 215.09 213.83 13.91 o -3 4 2 1.10 -2.78 3.42 o -2 4 2 432.91 443.81 12.89 o -1 4 2 5542.69 5732.24 53.87 o 0 4 2 1790.96 1678.90 24.40 o 1 4 2 1273.90 1280.46 17.93 o 2 4 2 1023.36 1054.84 21.05 o 3 4 2 3431.65 3625.66 47.59 o 4 4 2 532.37 557.75 18.20 o 5 4 2 147.50 147.12 18.33 o 6 4 2 383.91 349.54 22.46 o 7 4 2 341.35 365.74 32.13 o 8 4 2 381.85 303.06 32.26 o 9 4 2 186.69 203.99 38.32 o 10 4 2 273.36 233.94 52.55 o -9 5 2 0.20 -6.27 20.70 o -8 5 2 102.64 119.86 37.01 o -7 5 2 103.35 60.93 26.80 o -6 5 2 73.81 61.91 15.23 o -5 5 2 4.97 6.30 3.71 o -4 5 2 33.19 26.67 8.99 o -3 5 2 539.00 523.53 23.67 o -2 5 2 82.49 75.97 12.80 o -1 5 2 45.35 53.55 7.30 o 0 5 2 86.57 92.35 5.64 o 1 5 2 45.75 36.47 3.89 o 2 5 2 492.31 485.67 13.26 o 3 5 2 436.59 478.44 16.53 o 4 5 2 44.14 49.06 8.37 o 5 5 2 217.95 195.82 15.77 o 6 5 2 87.42 140.50 34.90 o 7 5 2 0.02 -5.71 9.75 o 8 5 2 23.47 39.95 28.80 o 9 5 2 42.12 61.59 34.07 o -9 6 2 0.07 -26.52 27.25 o -8 6 2 0.29 32.57 28.02 o -7 6 2 45.84 41.01 24.36 o -6 6 2 7.76 27.41 24.58 o -5 6 2 373.80 396.37 25.18 o -4 6 2 87.09 67.57 9.08 o -3 6 2 155.70 144.72 28.24 o -2 6 2 63.68 58.60 17.92 o -1 6 2 2.77 6.11 2.61 o 0 6 2 91.21 83.20 5.70 o 1 6 2 423.70 437.79 13.57 o 2 6 2 692.14 728.90 16.08 o 3 6 2 125.77 119.11 7.27 o 4 6 2 44.40 49.31 6.36 o 5 6 2 279.30 301.08 28.67 o 6 6 2 363.25 381.16 25.55 o 7 6 2 555.40 627.67 43.97 o 8 6 2 289.80 336.93 58.87 o 9 6 2 366.18 364.46 63.70 o -8 7 2 463.55 368.34 63.26 o -7 7 2 991.90 951.87 93.39 o -6 7 2 987.56 1208.78 98.88 o -5 7 2 971.38 1129.16 90.56 o -4 7 2 596.52 547.63 60.10 o -3 7 2 434.54 400.91 47.67 o -2 7 2 922.30 923.07 64.20 o -1 7 2 1424.02 1548.98 49.34 o 0 7 2 1405.85 1436.18 30.28 o 1 7 2 962.48 938.56 21.23 o 2 7 2 584.72 530.66 15.71 o 3 7 2 464.45 453.25 21.66 o 4 7 2 189.06 211.68 16.44 o 5 7 2 812.89 843.93 43.83 o 6 7 2 553.08 547.52 42.35 o 7 7 2 464.75 474.76 40.50 o 8 7 2 251.31 183.50 50.27 o -7 8 2 3.19 34.63 29.13 o -6 8 2 9.05 24.86 23.64 o -5 8 2 52.70 123.35 33.79 o -4 8 2 186.24 166.86 39.68 o -3 8 2 308.67 285.16 36.26 o -2 8 2 4.80 12.71 7.72 o -1 8 2 177.56 163.42 18.61 o 0 8 2 4.18 -1.54 6.34 o 1 8 2 454.84 403.29 21.02 o 2 8 2 197.36 202.86 16.30 o 3 8 2 14.60 13.56 8.34 o 4 8 2 76.55 62.60 16.38 o 5 8 2 1.00 30.19 16.81 o 6 8 2 8.92 5.25 12.14 o 7 8 2 131.30 148.36 34.54 o -5 9 2 58.09 54.56 21.75 o -4 9 2 146.73 110.02 22.31 o -3 9 2 232.93 232.82 40.15 o -2 9 2 204.00 149.39 24.64 o -1 9 2 252.24 226.64 22.50 o 0 9 2 190.09 178.68 26.32 o 1 9 2 39.02 10.96 16.51 o 2 9 2 9.89 -10.35 11.15 o 3 9 2 41.58 19.36 12.45 o 4 9 2 174.89 153.22 26.40 o 5 9 2 29.08 23.54 16.92 o -3 10 2 11.48 5.11 17.37 o -2 10 2 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