#------------------------------------------------------------------------------ #$Date: 2023-08-31 05:01:11 +0300 (Thu, 31 Aug 2023) $ #$Revision: 285923 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022848.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_2022848 _cell_angle_alpha 90.000 _cell_angle_beta 94.534 _cell_angle_gamma 90.000 _cell_length_a 25.0497 _cell_length_b 9.8428 _cell_length_c 16.7577 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.8143 _cod_data_source_file jy2035Isup2.hkl _cod_data_source_block I _shelx_title ' exp_863+l2cdast_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 678.92 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 4.88 50.75 11.30 o 4 0 0 44784.83 45534.80 474.59 o 6 0 0 84785.45 82346.56 1098.31 o 8 0 0 88730.66 86338.49 1710.25 o 10 0 0 359.47 461.71 45.62 o 12 0 0 54331.81 55084.73 810.79 o 14 0 0 3108.03 3722.95 150.44 o 16 0 0 11814.50 11066.69 316.69 o 18 0 0 2560.54 2752.92 96.33 o 20 0 0 19198.43 19823.59 676.24 o 22 0 0 134.62 87.94 61.04 o 24 0 0 6398.30 6947.28 390.04 o 26 0 0 12.61 16.07 35.62 o 28 0 0 2779.38 2530.79 196.01 o 30 0 0 194.25 294.11 55.61 o 1 1 0 28407.84 28232.64 431.05 o 3 1 0 49432.68 48469.80 782.40 o 5 1 0 128405.70 123238.97 2006.20 o 7 1 0 121225.23 115288.12 1533.12 o 9 1 0 10681.28 10673.49 151.36 o 11 1 0 3982.71 4567.62 106.48 o 13 1 0 16545.27 16033.62 265.10 o 15 1 0 10066.09 9839.01 232.66 o 17 1 0 6612.60 6832.53 109.04 o 19 1 0 2684.16 2722.64 90.65 o 21 1 0 980.59 1064.08 52.77 o 23 1 0 995.83 845.30 96.92 o 25 1 0 1122.70 1039.55 99.67 o 27 1 0 783.20 750.62 79.24 o 29 1 0 1040.94 1064.95 116.88 o 0 2 0 37297.46 35159.10 826.97 o 2 2 0 5292.67 5471.71 71.95 o 4 2 0 78557.67 78592.71 1304.42 o 6 2 0 44056.57 46570.47 805.71 o 8 2 0 579.83 664.13 64.74 o 10 2 0 6919.97 7312.10 138.79 o 12 2 0 409.81 387.34 50.15 o 14 2 0 1279.67 1278.00 54.47 o 16 2 0 90.96 69.18 12.88 o 18 2 0 10.01 27.20 13.31 o 20 2 0 931.96 893.45 57.84 o 22 2 0 338.47 392.26 73.92 o 24 2 0 932.02 922.12 108.71 o 26 2 0 12.41 46.92 53.87 o 28 2 0 108.95 122.94 48.65 o 30 2 0 75.99 103.39 36.06 o 1 3 0 63244.81 60708.39 1042.11 o 3 3 0 23470.99 21605.20 431.13 o 5 3 0 129192.80 136843.78 3002.26 o 7 3 0 33674.41 32074.95 598.58 o 9 3 0 15365.30 14224.32 322.09 o 11 3 0 39687.57 38666.33 604.19 o 13 3 0 11654.98 11234.40 215.68 o 15 3 0 4025.90 4026.22 100.27 o 17 3 0 7400.07 7607.79 214.07 o 19 3 0 4007.45 3480.55 148.42 o 21 3 0 4062.12 4557.89 213.91 o 23 3 0 767.71 762.38 69.48 o 25 3 0 2608.57 2682.17 125.74 o 27 3 0 1524.95 1261.59 115.37 o 29 3 0 2086.48 2115.22 148.63 o 0 4 0 66273.16 62012.79 1081.11 o 2 4 0 36.09 52.91 15.28 o 4 4 0 36918.43 34847.04 536.88 o 6 4 0 15358.75 16608.46 302.33 o 8 4 0 76281.91 77588.16 1355.28 o 10 4 0 7663.23 7743.15 335.42 o 12 4 0 49894.12 49392.91 947.88 o 14 4 0 1562.16 1600.08 70.41 o 16 4 0 6744.38 6700.05 180.85 o 18 4 0 16.33 35.79 21.45 o 20 4 0 5661.28 5631.28 337.39 o 22 4 0 190.93 166.82 64.29 o 24 4 0 4499.42 4592.09 468.63 o 26 4 0 14.73 37.38 25.72 o 28 4 0 1917.11 1941.98 100.76 o 1 5 0 205.20 178.71 22.95 o 3 5 0 12414.88 12465.55 263.50 o 5 5 0 20869.84 21237.44 494.93 o 7 5 0 3404.78 3244.94 114.76 o 9 5 0 66.18 66.44 24.42 o 11 5 0 1047.30 1039.38 61.89 o 13 5 0 2303.13 2291.63 79.73 o 15 5 0 664.74 772.77 54.03 o 17 5 0 607.95 679.89 58.68 o 19 5 0 1002.19 1058.68 116.87 o 21 5 0 25.43 -41.27 41.27 o 23 5 0 189.53 155.09 61.69 o 25 5 0 14.62 25.63 30.84 o 27 5 0 239.79 296.72 58.21 o 0 6 0 778.93 773.79 113.40 o 2 6 0 5440.57 6246.70 175.66 o 4 6 0 3691.47 3587.99 114.73 o 6 6 0 112.13 146.26 19.21 o 8 6 0 8178.04 8320.22 172.36 o 10 6 0 317.89 265.12 27.46 o 12 6 0 5102.98 4973.20 126.08 o 14 6 0 100.08 85.88 20.94 o 16 6 0 4877.73 4836.45 235.16 o 18 6 0 9.69 -0.67 28.75 o 20 6 0 681.03 809.60 94.06 o 22 6 0 413.88 373.62 79.94 o 24 6 0 1123.92 1180.09 126.00 o 26 6 0 180.51 180.29 46.05 o 1 7 0 12066.54 11679.15 256.92 o 3 7 0 11340.46 11147.47 450.32 o 5 7 0 5211.10 5327.29 139.14 o 7 7 0 10616.37 10132.96 205.02 o 9 7 0 9828.29 9758.39 173.17 o 11 7 0 2703.37 2788.68 102.02 o 13 7 0 1700.10 1753.67 112.32 o 15 7 0 2272.06 2179.32 157.81 o 17 7 0 6864.91 6929.10 634.90 o 19 7 0 2605.18 2425.72 223.38 o 21 7 0 1959.90 2042.70 125.52 o 23 7 0 1048.10 1101.57 140.34 o 0 8 0 9093.86 8595.68 322.34 o 2 8 0 138.48 92.48 27.16 o 4 8 0 11568.53 12284.75 360.12 o 6 8 0 396.50 432.32 47.02 o 8 8 0 7590.55 8127.65 260.60 o 10 8 0 360.64 373.83 45.21 o 12 8 0 2605.34 2639.96 116.72 o 14 8 0 526.37 525.12 77.94 o 16 8 0 2491.16 2798.77 184.04 o 18 8 0 12.08 16.07 32.15 o 20 8 0 1331.32 1440.85 146.43 o 22 8 0 2.91 -9.12 15.66 o 1 9 0 1289.72 1126.65 112.43 o 3 9 0 1409.10 1176.20 162.07 o 5 9 0 71.58 172.46 73.85 o 7 9 0 458.46 567.69 80.45 o 9 9 0 115.83 97.95 39.37 o 11 9 0 720.49 791.07 73.08 o 13 9 0 112.98 144.21 34.86 o 15 9 0 35.92 -0.49 24.86 o 17 9 0 187.50 121.20 49.96 o 19 9 0 53.69 41.85 19.71 o 0 10 0 2631.38 2771.36 235.98 o 2 10 0 38.75 -17.34 34.07 o 4 10 0 2276.27 2299.33 148.72 o 6 10 0 1.27 -16.31 29.75 o 8 10 0 1447.93 1376.65 92.05 o 10 10 0 38.64 42.49 23.23 o 12 10 0 1421.46 1420.43 104.72 o 14 10 0 157.88 175.59 37.65 o 16 10 0 1274.67 1366.59 125.58 o 1 11 0 1335.95 1509.35 87.06 o 3 11 0 1084.53 1117.25 90.76 o 5 11 0 1549.16 1532.08 85.51 o 7 11 0 1688.44 1504.78 100.12 o 9 11 0 1369.36 1356.88 73.03 o 11 11 0 1236.92 1196.26 113.85 o 0 12 0 1222.72 1258.41 104.72 o 2 12 0 70.50 50.39 18.12 o -29 1 1 194.28 195.81 38.65 o -27 1 1 1449.48 1273.35 124.27 o -25 1 1 3213.00 3264.04 178.35 o -23 1 1 2579.08 2627.47 163.06 o -21 1 1 2811.50 2836.50 98.57 o -19 1 1 10279.32 10072.55 164.62 o -17 1 1 2360.87 2392.46 79.47 o -15 1 1 13044.69 12899.96 242.90 o -13 1 1 13853.30 14572.19 352.99 o -11 1 1 22215.06 21058.29 306.79 o -9 1 1 17915.78 18331.63 195.92 o -7 1 1 17231.64 16280.75 183.71 o -5 1 1 114737.17 116648.48 1003.95 o -3 1 1 42691.82 42866.21 446.15 o -1 1 1 23415.83 23367.83 244.52 o 1 1 1 147628.30 151913.98 1371.44 o 3 1 1 30843.85 30497.44 274.18 o 5 1 1 11897.49 12462.38 143.21 o 7 1 1 49528.38 46166.56 370.79 o 9 1 1 12991.11 12311.50 156.59 o 11 1 1 11539.61 10572.82 160.03 o 13 1 1 22544.78 20878.79 379.79 o 15 1 1 17875.33 18093.93 353.67 o 17 1 1 5547.61 5206.42 93.63 o 19 1 1 7056.46 7578.97 118.00 o 21 1 1 6655.05 6720.24 159.16 o 23 1 1 1801.28 1891.39 97.15 o 25 1 1 2625.76 2909.62 167.74 o 27 1 1 1594.77 1638.59 165.55 o 29 1 1 325.32 397.08 71.68 o -30 2 1 1799.74 1799.63 131.25 o -28 2 1 436.68 457.47 83.85 o -26 2 1 6769.40 7058.08 374.00 o -24 2 1 34.49 35.26 24.46 o -22 2 1 6042.35 5964.06 178.72 o -20 2 1 322.91 257.24 26.40 o -18 2 1 23490.55 24190.52 308.75 o -16 2 1 730.93 667.96 40.26 o -14 2 1 39362.25 38461.38 538.74 o -12 2 1 930.17 909.45 59.92 o -10 2 1 72394.85 69851.55 920.59 o -8 2 1 242.98 219.70 27.17 o -6 2 1 193466.20 191067.80 2513.62 o -4 2 1 24152.38 23978.37 267.10 o -2 2 1 14649.74 13462.25 213.75 o 0 2 1 24939.05 24420.41 281.76 o 2 2 1 173034.92 168150.56 1704.08 o 4 2 1 4536.99 4726.44 56.03 o 6 2 1 61737.52 59591.98 535.57 o 8 2 1 6377.61 6330.54 133.30 o 10 2 1 25321.33 24362.16 305.34 o 12 2 1 1372.73 1569.20 50.47 o 14 2 1 40840.18 40215.57 555.21 o 16 2 1 1191.47 1231.48 42.45 o 18 2 1 18224.56 18940.38 228.82 o 20 2 1 7.61 -12.05 16.53 o 22 2 1 10545.49 11077.16 363.31 o 24 2 1 16.60 -17.12 27.96 o 26 2 1 8106.06 8935.98 299.97 o 28 2 1 3.56 12.16 33.88 o 30 2 1 2117.36 2237.49 144.30 o -29 3 1 688.07 844.18 93.41 o -27 3 1 751.65 672.26 102.32 o -25 3 1 488.56 494.00 55.77 o -23 3 1 1823.03 1853.01 135.03 o -21 3 1 458.43 360.83 62.79 o -19 3 1 4180.40 4167.58 163.34 o -17 3 1 1512.24 1517.83 70.17 o -15 3 1 743.66 669.75 49.18 o -13 3 1 14648.80 13871.26 452.66 o -11 3 1 35505.85 34434.84 673.60 o -9 3 1 571.11 448.37 61.26 o -7 3 1 13872.25 13480.78 434.16 o -5 3 1 104.88 156.61 25.34 o -3 3 1 4989.18 4769.72 126.43 o -1 3 1 17495.01 16817.25 266.63 o 1 3 1 3665.99 3258.75 63.95 o 3 3 1 879.79 1030.28 50.91 o 5 3 1 161.66 236.85 31.11 o 7 3 1 41204.77 41115.55 747.39 o 9 3 1 27543.81 27289.76 437.75 o 11 3 1 74.79 161.56 38.49 o 13 3 1 3676.42 3609.78 108.35 o 15 3 1 1393.92 1551.18 67.38 o 17 3 1 4739.54 5034.80 135.60 o 19 3 1 3293.31 3224.23 125.04 o 21 3 1 1611.16 1394.69 117.54 o 23 3 1 585.13 545.86 65.27 o 25 3 1 2029.76 1835.34 102.50 o 27 3 1 169.59 149.80 37.45 o 29 3 1 721.09 768.16 88.20 o -28 4 1 561.58 467.91 71.25 o -26 4 1 358.05 328.85 50.41 o -24 4 1 201.51 157.82 35.07 o -22 4 1 34.58 0.65 29.61 o -20 4 1 471.24 291.51 76.46 o -18 4 1 2152.77 2146.56 115.05 o -16 4 1 13.85 9.80 17.12 o -14 4 1 3246.77 3310.02 151.51 o -12 4 1 11.24 22.22 23.19 o -10 4 1 11504.71 10402.54 407.06 o -8 4 1 5700.44 5742.67 272.69 o -6 4 1 134.41 177.38 90.36 o -4 4 1 2942.13 2758.73 116.38 o -2 4 1 31661.43 31213.88 422.28 o 0 4 1 4714.31 5015.16 96.23 o 2 4 1 21380.19 22025.75 310.86 o 4 4 1 126.76 115.15 16.75 o 6 4 1 12325.99 12655.25 245.33 o 8 4 1 3718.58 4483.15 315.84 o 10 4 1 396.90 326.25 35.65 o 12 4 1 127.17 173.30 28.49 o 14 4 1 3983.21 4242.79 119.64 o 16 4 1 3078.60 2852.14 98.03 o 18 4 1 5287.65 5000.92 170.50 o 20 4 1 1320.07 1317.78 116.82 o 22 4 1 95.71 101.98 39.71 o 24 4 1 32.47 22.88 32.45 o 26 4 1 1068.49 1109.06 90.02 o 28 4 1 96.93 55.11 22.06 o -27 5 1 1519.62 1464.86 125.15 o -25 5 1 605.64 563.92 94.28 o -23 5 1 4510.47 4627.60 203.77 o -21 5 1 1304.00 1154.02 147.73 o -19 5 1 3048.91 3149.26 179.41 o -17 5 1 5153.07 4804.31 156.99 o -15 5 1 17392.11 17262.09 296.13 o -13 5 1 2535.72 2421.24 90.46 o -11 5 1 27154.31 27011.46 424.61 o -9 5 1 2968.52 2877.38 113.65 o -7 5 1 27935.98 26097.03 555.58 o -5 5 1 17196.05 16792.23 320.20 o -3 5 1 26723.04 25846.20 486.85 o -1 5 1 10637.00 9991.85 197.30 o 1 5 1 29762.01 26668.10 576.43 o 3 5 1 29590.81 28957.18 502.65 o 5 5 1 12053.81 10676.88 179.06 o 7 5 1 4864.15 4032.31 127.83 o 9 5 1 18216.82 17988.91 349.23 o 11 5 1 26312.31 26360.46 318.82 o 13 5 1 8232.84 7759.88 157.64 o 15 5 1 5212.80 5102.48 143.48 o 17 5 1 3175.40 3499.24 185.12 o 19 5 1 4150.08 4102.96 171.65 o 21 5 1 5301.31 5973.81 356.29 o 23 5 1 3683.20 4196.69 276.88 o 25 5 1 1340.52 1432.59 143.39 o 27 5 1 765.28 874.18 94.28 o -26 6 1 1194.71 1327.90 113.84 o -24 6 1 6.58 11.73 28.67 o -22 6 1 4022.61 3844.20 183.25 o -20 6 1 360.22 293.60 56.83 o -18 6 1 12758.72 12330.75 355.92 o -16 6 1 2212.28 2060.20 151.91 o -14 6 1 5494.16 5387.07 135.20 o -12 6 1 2162.83 2267.99 88.78 o -10 6 1 13166.36 12935.33 233.57 o -8 6 1 550.10 580.84 36.22 o -6 6 1 18281.13 18282.54 507.99 o -4 6 1 582.60 630.78 58.01 o -2 6 1 31216.34 30531.54 470.11 o 0 6 1 178.87 109.19 42.14 o 2 6 1 22671.99 21120.34 489.89 o 4 6 1 462.51 453.81 42.95 o 6 6 1 17296.56 16797.16 339.32 o 8 6 1 261.79 276.81 26.92 o 10 6 1 11546.14 10614.52 190.10 o 12 6 1 756.00 700.45 43.36 o 14 6 1 10475.17 10133.95 196.53 o 16 6 1 2115.88 2117.96 145.35 o 18 6 1 13227.84 13444.65 340.17 o 20 6 1 983.71 987.56 132.30 o 22 6 1 1311.67 1651.74 119.04 o 24 6 1 69.85 45.61 29.97 o 26 6 1 1199.83 1242.75 107.76 o -23 7 1 38.75 36.09 22.08 o -21 7 1 253.11 284.55 77.33 o -19 7 1 333.05 334.74 59.13 o -17 7 1 683.91 675.30 88.09 o -15 7 1 176.99 109.10 41.69 o -13 7 1 21.01 43.80 33.14 o -11 7 1 630.40 693.40 44.43 o -9 7 1 17.88 39.65 15.20 o -7 7 1 50.81 52.96 16.59 o -5 7 1 1751.32 1639.09 69.11 o -3 7 1 185.00 192.41 39.80 o -1 7 1 4234.54 3917.07 136.34 o 1 7 1 214.29 204.64 34.05 o 3 7 1 1096.48 1078.59 55.95 o 5 7 1 844.26 774.97 65.82 o 7 7 1 6.43 21.91 14.77 o 9 7 1 358.80 363.29 34.02 o 11 7 1 534.43 546.09 40.08 o 13 7 1 208.17 234.80 38.53 o 15 7 1 427.39 289.11 59.65 o 17 7 1 1185.03 1196.90 135.56 o 19 7 1 0.12 -17.81 35.19 o 21 7 1 872.72 598.90 111.66 o 23 7 1 80.02 57.46 19.30 o -22 8 1 837.03 781.64 92.11 o -20 8 1 723.81 670.97 70.39 o -18 8 1 1464.94 1521.38 116.18 o -16 8 1 501.26 540.89 75.75 o -14 8 1 897.41 1167.28 112.85 o -12 8 1 515.20 449.80 50.55 o -10 8 1 3115.80 3358.65 129.72 o -8 8 1 1495.07 1460.66 281.34 o -6 8 1 5146.04 5616.43 289.98 o -4 8 1 875.13 889.98 82.14 o -2 8 1 9153.14 9312.37 383.25 o 0 8 1 32.75 20.25 21.28 o 2 8 1 1442.33 1216.91 81.97 o 4 8 1 1129.19 1273.50 93.44 o 6 8 1 8248.87 8367.49 217.67 o 8 8 1 441.09 503.82 69.09 o 10 8 1 7405.76 7576.19 207.12 o 12 8 1 664.13 616.65 63.77 o 14 8 1 1557.32 1577.54 133.10 o 16 8 1 94.18 86.79 67.33 o 18 8 1 2602.09 2873.55 230.77 o 20 8 1 111.69 13.03 36.06 o 22 8 1 437.72 479.54 50.37 o -19 9 1 1529.71 1533.90 94.02 o -17 9 1 704.58 802.82 76.65 o -15 9 1 3522.86 3960.99 188.33 o -13 9 1 795.89 848.16 72.09 o -11 9 1 5463.80 5490.22 167.98 o -9 9 1 897.83 879.00 124.91 o -7 9 1 5717.37 6134.48 260.21 o -5 9 1 2323.35 2420.05 239.44 o -3 9 1 6341.19 6705.00 396.99 o -1 9 1 2123.25 2225.50 154.99 o 1 9 1 6781.56 7054.14 515.30 o 3 9 1 6115.34 5788.82 308.28 o 5 9 1 3338.65 3539.68 300.55 o 7 9 1 3141.56 3126.44 143.84 o 9 9 1 5152.25 5446.56 168.21 o 11 9 1 3933.96 3790.87 256.42 o 13 9 1 2869.27 2639.65 175.15 o 15 9 1 1054.75 1003.47 92.18 o 17 9 1 1537.20 1455.24 150.78 o 19 9 1 989.70 907.18 72.00 o -16 10 1 20.99 38.66 33.45 o -14 10 1 1106.38 1173.58 130.35 o -12 10 1 7.42 12.65 31.71 o -10 10 1 2926.25 2930.80 171.96 o -8 10 1 383.79 417.83 64.46 o -6 10 1 2274.22 2478.33 218.80 o -4 10 1 125.42 75.20 37.02 o -2 10 1 1738.88 1897.14 198.14 o 0 10 1 4.99 31.97 31.87 o 2 10 1 2612.68 2514.75 158.72 o 4 10 1 7.69 33.01 31.79 o 6 10 1 3225.86 3653.18 184.27 o 8 10 1 207.91 176.79 31.96 o 10 10 1 1836.23 1959.89 130.93 o 12 10 1 54.69 26.06 25.25 o 14 10 1 868.95 864.51 74.54 o 16 10 1 48.54 61.98 39.75 o -11 11 1 62.22 42.74 20.14 o -9 11 1 5.01 23.32 21.15 o -7 11 1 88.36 58.11 27.16 o -5 11 1 4.09 -12.35 21.13 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