#------------------------------------------------------------------------------ #$Date: 2021-10-14 05:30:14 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269940 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243937.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_2243937 _cell_angle_alpha 90.000 _cell_angle_beta 115.264 _cell_angle_gamma 90.000 _cell_length_a 19.4400 _cell_length_b 8.6070 _cell_length_c 16.0977 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7595 _cod_data_source_file hb79881sup2.hkl _cod_data_source_block 1 _shelx_title ' ip2028 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.37 _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 1055.17 1194.26 178.95 o 4 0 0 1343.17 2253.66 395.14 o 6 0 0 26158.77 25031.27 213.11 o 8 0 0 199363.69 173217.78 2025.25 o 10 0 0 7245.00 5926.71 136.58 o 12 0 0 10874.76 11077.28 139.79 o 14 0 0 2395.70 2279.75 106.65 o 16 0 0 6283.20 6505.43 167.43 o 18 0 0 34741.33 32987.66 702.95 o 20 0 0 3196.73 3073.15 384.16 o 22 0 0 5114.64 5468.67 246.05 o 1 1 0 624.71 871.44 72.33 o 3 1 0 238.38 259.18 58.19 o 5 1 0 3496.84 3600.38 73.06 o 7 1 0 1262.48 1268.69 68.82 o 9 1 0 509.79 583.87 59.86 o 11 1 0 191.75 248.37 57.25 o 13 1 0 108.44 112.00 74.45 o 15 1 0 533.62 579.48 87.50 o 17 1 0 694.76 669.78 87.53 o 19 1 0 8.66 50.66 99.60 o 21 1 0 32.76 -5.42 132.88 o 23 1 0 22.80 -82.36 186.40 o 0 2 0 1397.07 1617.64 99.89 o 2 2 0 82380.79 77098.32 395.64 o 4 2 0 10988.54 11497.81 110.42 o 6 2 0 783.19 826.74 66.43 o 8 2 0 24751.09 24794.36 150.10 o 10 2 0 40564.91 39471.95 240.89 o 12 2 0 2507.55 2310.66 87.15 o 14 2 0 408.47 393.12 74.03 o 16 2 0 14538.47 13954.25 172.43 o 18 2 0 1705.71 1887.01 111.27 o 20 2 0 3878.22 4052.33 120.78 o 22 2 0 1072.25 1126.06 118.81 o 1 3 0 27917.16 28106.98 227.73 o 3 3 0 33632.52 35103.33 398.69 o 5 3 0 44356.00 46998.38 792.48 o 7 3 0 8169.41 7877.04 84.64 o 9 3 0 12033.65 12508.21 121.07 o 11 3 0 6485.32 6104.02 102.71 o 13 3 0 12884.91 12408.78 311.96 o 15 3 0 1248.52 1470.87 95.42 o 17 3 0 3880.27 3679.06 86.93 o 19 3 0 3168.54 3176.33 104.33 o 21 3 0 3008.59 3317.52 143.46 o 0 4 0 27202.69 31622.83 207.04 o 2 4 0 557.76 503.63 64.05 o 4 4 0 1515.81 1731.97 80.12 o 6 4 0 2504.93 2607.43 66.48 o 8 4 0 2965.59 3046.27 66.49 o 10 4 0 41.88 55.97 69.75 o 12 4 0 2929.55 2958.14 86.15 o 14 4 0 2314.35 2131.89 98.48 o 16 4 0 1453.83 1412.04 94.42 o 18 4 0 214.63 221.17 107.06 o 20 4 0 467.12 649.02 134.45 o 1 5 0 17426.88 17633.86 128.85 o 3 5 0 31264.69 32324.60 237.18 o 5 5 0 5979.36 5623.41 92.07 o 7 5 0 22412.04 22146.19 373.34 o 9 5 0 35447.85 35103.82 297.97 o 11 5 0 22105.44 21693.84 205.16 o 13 5 0 5038.04 4912.46 111.93 o 15 5 0 14935.09 14490.93 184.55 o 17 5 0 6130.62 6259.42 112.44 o 19 5 0 3601.97 3762.13 138.34 o 0 6 0 6.17 -21.97 139.30 o 2 6 0 344.84 352.07 75.43 o 4 6 0 1985.37 1968.21 75.67 o 6 6 0 913.95 859.56 76.12 o 8 6 0 4.62 -32.56 96.61 o 10 6 0 179.41 244.86 102.52 o 12 6 0 420.30 465.63 86.16 o 14 6 0 9.02 72.70 93.21 o 16 6 0 68.32 -8.36 92.25 o 18 6 0 129.82 125.21 119.84 o 1 7 0 6023.64 5845.31 101.84 o 3 7 0 345.34 346.79 80.06 o 5 7 0 1870.59 1927.32 83.01 o 7 7 0 6188.05 6014.19 106.10 o 9 7 0 2151.98 2111.77 117.43 o 11 7 0 1171.28 1219.58 102.33 o 13 7 0 3842.47 3788.37 123.80 o 15 7 0 772.25 715.33 114.62 o 17 7 0 1119.48 1228.73 120.31 o 0 8 0 9048.31 8851.12 196.63 o 2 8 0 7055.99 6716.16 118.04 o 4 8 0 2753.19 2760.20 91.52 o 6 8 0 5547.44 5501.32 95.98 o 8 8 0 5420.91 5342.81 119.67 o 10 8 0 5027.11 4929.18 108.50 o 12 8 0 2174.36 2343.20 168.77 o 14 8 0 2643.21 2782.11 137.75 o 16 8 0 2661.83 2388.14 154.58 o 1 9 0 687.62 773.69 119.35 o 3 9 0 717.01 803.44 119.68 o 5 9 0 443.19 456.01 108.14 o 7 9 0 1540.03 1444.01 108.23 o 9 9 0 792.24 791.37 113.94 o 11 9 0 133.53 151.17 120.94 o 13 9 0 318.99 368.57 135.50 o 0 10 0 4405.12 4338.35 181.26 o 2 10 0 4315.56 4141.12 129.90 o 4 10 0 3350.04 3436.12 162.75 o 6 10 0 2981.40 2862.24 126.44 o 8 10 0 2483.15 2533.78 128.65 o 10 10 0 3258.68 3195.20 121.00 o 1 11 0 33.32 50.07 133.61 o 3 11 0 191.51 302.24 133.83 o 5 11 0 12.25 110.92 165.04 o -23 1 1 1014.07 1072.44 136.69 o -21 1 1 741.09 841.09 114.34 o -19 1 1 1954.07 2102.12 112.00 o -17 1 1 6135.55 5664.36 92.82 o -15 1 1 213.23 193.96 69.31 o -13 1 1 2721.55 2528.30 88.48 o -11 1 1 3442.94 3440.44 72.58 o -9 1 1 1639.76 1853.97 69.55 o -7 1 1 83.47 391.33 191.54 o -5 1 1 14881.98 15369.27 135.46 o -3 1 1 1147.47 1285.31 169.12 o -1 1 1 10137.90 11668.26 185.74 o 1 1 1 21122.31 22219.06 264.79 o 3 1 1 11902.58 12082.55 129.36 o 5 1 1 56686.74 57698.09 808.68 o 7 1 1 4557.06 5129.28 80.28 o 9 1 1 1420.75 1594.12 72.33 o 11 1 1 4520.76 4375.13 75.31 o 13 1 1 9466.69 9151.11 102.45 o 15 1 1 459.64 425.95 82.74 o 17 1 1 428.66 317.78 92.97 o 19 1 1 397.95 412.74 93.47 o 21 1 1 990.31 994.65 123.18 o -22 2 1 1483.27 1475.75 153.61 o -20 2 1 3465.60 3545.01 105.08 o -18 2 1 2036.27 2043.92 95.17 o -16 2 1 1899.56 1826.08 106.38 o -14 2 1 7009.89 6781.59 95.61 o -12 2 1 1733.64 1540.34 73.86 o -10 2 1 16111.76 16185.96 115.17 o -8 2 1 9113.56 9137.21 101.56 o -6 2 1 9714.38 9840.95 118.86 o -4 2 1 1529.54 1807.15 75.32 o -2 2 1 16025.10 15655.44 233.35 o 0 2 1 7665.96 8479.15 144.65 o 2 2 1 14712.45 14336.78 144.77 o 4 2 1 17773.77 18079.37 136.70 o 6 2 1 7596.72 7664.12 101.42 o 8 2 1 25390.40 26404.10 451.49 o 10 2 1 8594.50 8097.23 96.20 o 12 2 1 7834.23 7826.04 100.07 o 14 2 1 4156.47 3781.83 82.83 o 16 2 1 4603.12 4531.51 96.25 o 18 2 1 696.07 690.88 100.74 o 20 2 1 178.46 169.01 122.96 o 22 2 1 787.39 810.38 131.47 o -21 3 1 4029.85 4243.24 185.68 o -19 3 1 1719.69 1769.17 110.47 o -17 3 1 4826.56 4577.75 94.39 o -15 3 1 373.31 456.19 87.53 o -13 3 1 4862.82 4847.12 97.93 o -11 3 1 2043.68 1821.13 79.28 o -9 3 1 6081.59 6573.42 82.30 o -7 3 1 98.44 115.95 57.32 o -5 3 1 9163.05 10463.49 100.60 o -3 3 1 19217.84 20386.66 227.73 o -1 3 1 12383.68 13538.98 133.00 o 1 3 1 17023.56 16759.90 142.70 o 3 3 1 12461.55 13041.61 130.37 o 5 3 1 41809.99 43485.09 358.58 o 7 3 1 729.93 611.11 74.75 o 9 3 1 1959.62 2181.34 68.41 o 11 3 1 237.18 254.30 75.07 o 13 3 1 13626.80 13038.49 258.91 o 15 3 1 632.32 647.36 88.31 o 17 3 1 385.21 445.66 94.54 o 19 3 1 784.32 768.59 108.89 o 21 3 1 5011.17 5488.82 134.90 o -22 4 1 18.15 63.05 132.59 o -20 4 1 229.07 293.75 122.99 o -18 4 1 20.80 83.39 118.12 o -16 4 1 2256.87 2248.01 90.27 o -14 4 1 21.52 21.62 86.71 o -12 4 1 5973.27 5707.57 88.20 o -10 4 1 2281.79 2292.00 81.32 o -8 4 1 7269.78 7703.23 92.91 o -6 4 1 903.05 754.98 59.47 o -4 4 1 9754.96 10954.02 181.59 o -2 4 1 1365.31 1444.80 68.08 o 0 4 1 1165.93 1487.18 80.60 o 2 4 1 1859.97 1940.02 74.39 o 4 4 1 1918.34 2130.31 81.92 o 6 4 1 6823.10 7390.94 88.74 o 8 4 1 70.08 137.92 70.14 o 10 4 1 1386.26 1468.42 90.69 o 12 4 1 126.82 97.77 85.93 o 14 4 1 12708.67 11705.29 347.30 o 16 4 1 31.44 0.72 108.31 o 18 4 1 92.80 172.73 114.70 o 20 4 1 179.55 169.25 150.52 o -21 5 1 7.36 -71.11 116.62 o -19 5 1 14.77 -16.38 113.18 o -17 5 1 581.76 506.40 93.46 o -15 5 1 1064.80 1067.33 82.22 o -13 5 1 43.95 -12.43 93.74 o -11 5 1 115.41 124.87 68.56 o -9 5 1 174.73 231.72 79.30 o -7 5 1 40.21 50.76 80.31 o -5 5 1 2770.93 2818.64 91.71 o -3 5 1 451.66 531.79 66.75 o -1 5 1 138.25 274.45 66.40 o 1 5 1 4034.14 4349.06 96.43 o 3 5 1 887.65 795.35 63.27 o 5 5 1 5213.21 5332.69 84.96 o 7 5 1 544.39 516.51 81.85 o 9 5 1 41.30 15.18 73.58 o 11 5 1 179.89 223.48 68.14 o 13 5 1 6510.77 6040.81 214.76 o 15 5 1 300.89 390.47 109.13 o 17 5 1 494.94 507.82 125.44 o 19 5 1 53.94 102.28 137.91 o -20 6 1 1059.08 964.88 170.27 o -18 6 1 982.26 1062.73 106.79 o -16 6 1 1800.20 1672.11 96.34 o -14 6 1 77.11 93.15 84.85 o -12 6 1 1355.98 1367.79 82.67 o -10 6 1 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1025.81 150.74 o -16 8 1 1147.17 1180.67 137.40 o -14 8 1 57.65 143.22 120.31 o -12 8 1 609.28 547.01 116.33 o -10 8 1 3903.54 4019.90 106.63 o -8 8 1 12563.99 12279.06 175.70 o -6 8 1 665.25 565.73 93.78 o -4 8 1 64.89 87.60 92.95 o -2 8 1 933.64 859.43 94.03 o 0 8 1 6060.61 5836.31 106.51 o 2 8 1 224.66 200.84 103.52 o 4 8 1 514.10 550.04 87.00 o 6 8 1 79.13 140.44 85.00 o 8 8 1 676.46 636.66 109.25 o 10 8 1 2446.46 2596.21 103.30 o 12 8 1 3141.87 3085.45 157.07 o 14 8 1 852.97 829.01 151.12 o -13 9 1 42.31 115.14 125.60 o -11 9 1 236.01 230.90 105.00 o -9 9 1 1207.06 1213.07 114.99 o -7 9 1 131.52 167.47 117.15 o -5 9 1 273.11 263.66 100.19 o -3 9 1 115.55 179.60 107.72 o -1 9 1 3028.57 3216.87 125.14 o 1 9 1 89.95 142.67 118.14 o 3 9 1 856.63 873.48 120.86 o 5 9 1 73.70 52.52 99.29 o 7 9 1 644.87 583.54 99.44 o 9 9 1 123.39 -19.78 122.98 o 11 9 1 2.61 95.97 106.90 o 13 9 1 587.91 695.13 125.82 o -10 10 1 35.55 -71.51 134.64 o -8 10 1 9.60 24.02 113.74 o -6 10 1 847.65 819.66 122.50 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100.93 110.70 o 16 0 2 117.25 204.67 161.01 o 18 0 2 16.27 -188.09 188.09 o 20 0 2 13.60 120.89 171.47 o 22 0 2 13.61 11.79 237.35 o -23 1 2 2564.97 2504.39 196.35 o -21 1 2 4798.30 4474.57 103.34 o -19 1 2 7028.37 6976.76 98.33 o -17 1 2 8825.28 8392.00 144.77 o -15 1 2 17790.01 17688.19 339.73 o -13 1 2 13659.58 12958.16 133.17 o -11 1 2 26545.08 25994.17 316.29 o -9 1 2 35442.72 34450.00 237.72 o -7 1 2 54347.44 54729.89 836.04 o -5 1 2 52451.90 50239.18 507.77 o -3 1 2 63443.09 64777.24 419.53 o -1 1 2 2621.86 2813.06 105.47 o 1 1 2 22539.27 23901.26 215.14 o 3 1 2 59185.01 56007.63 420.87 o 5 1 2 63281.93 63760.17 559.26 o 7 1 2 18798.51 18021.38 256.82 o 9 1 2 14905.54 14229.51 167.52 o 11 1 2 21635.66 21062.46 124.62 o 13 1 2 36685.19 36550.91 350.71 o 15 1 2 15428.66 15203.57 117.72 o 17 1 2 3889.24 3951.31 121.06 o 19 1 2 3106.51 3181.01 118.48 o 21 1 2 4575.29 5007.96 298.66 o -22 2 2 1468.85 1745.20 123.63 o -20 2 2 705.49 602.30 107.55 o -18 2 2 152.12 174.26 84.91 o -16 2 2 1909.37 1824.31 85.08 o -14 2 2 3346.37 3258.97 81.76 o -12 2 2 7475.40 7024.57 104.86 o -10 2 2 12805.08 13483.33 161.74 o -8 2 2 360.94 514.92 68.71 o -6 2 2 838.51 880.67 63.61 o -4 2 2 22305.37 23414.59 175.98 o -2 2 2 39019.39 39203.36 586.30 o 0 2 2 1196.38 1133.57 69.17 o 2 2 2 841.83 843.86 67.62 o 4 2 2 11930.35 11560.09 116.09 o 6 2 2 18035.90 18422.11 339.26 o 8 2 2 6499.26 6603.73 81.07 o 10 2 2 1404.08 1322.97 79.33 o 12 2 2 4498.92 4391.17 84.89 o 14 2 2 2877.30 2674.28 92.48 o 16 2 2 2463.45 2432.20 106.32 o 18 2 2 1050.69 1029.17 94.82 o 20 2 2 346.57 324.46 113.23 o -23 3 2 45.28 161.02 137.22 o -21 3 2 54.35 3.59 112.86 o -19 3 2 487.59 653.56 117.84 o -17 3 2 70.78 86.97 85.28 o -15 3 2 25.68 29.43 71.99 o -13 3 2 926.20 1017.19 75.80 o -11 3 2 2989.97 2905.91 69.38 o -9 3 2 85.65 149.31 65.43 o -7 3 2 4922.38 4910.51 76.31 o -5 3 2 10607.28 11337.14 103.36 o -3 3 2 19778.14 20798.18 156.38 o -1 3 2 646.42 651.49 72.89 o 1 3 2 10043.98 10713.68 151.26 o 3 3 2 4335.59 4904.51 147.87 o 5 3 2 11655.73 12400.99 108.79 o 7 3 2 197.47 300.73 66.69 o 9 3 2 40.03 53.75 79.03 o 11 3 2 173.54 193.32 73.77 o 13 3 2 1794.68 1783.13 77.84 o 15 3 2 111.24 48.25 86.03 o 17 3 2 191.39 257.10 100.16 o 19 3 2 528.32 482.18 106.81 o 21 3 2 638.39 563.95 143.17 o -22 4 2 2275.14 2153.49 151.38 o -20 4 2 11039.85 11217.55 478.19 o -18 4 2 10342.78 9788.12 116.58 o -16 4 2 10313.24 9471.31 198.21 o -14 4 2 3227.16 3247.82 80.20 o -12 4 2 42677.46 41052.77 481.19 o -10 4 2 15250.33 14650.45 297.97 o -8 4 2 6451.17 6573.24 81.16 o -6 4 2 4854.00 4407.33 76.41 o -4 4 2 59281.09 62160.61 570.87 o -2 4 2 30703.11 31507.84 203.67 o 0 4 2 19707.82 20078.45 382.27 o 2 4 2 33382.57 34337.15 182.89 o 4 4 2 23494.14 22800.29 491.65 o 6 4 2 60349.45 60603.57 538.06 o 8 4 2 18257.01 17483.11 213.59 o 10 4 2 14547.59 14517.86 246.22 o 12 4 2 2904.97 2870.65 80.06 o 14 4 2 21093.86 20745.47 158.15 o 16 4 2 6150.94 6030.21 105.44 o 18 4 2 4634.74 4752.49 211.94 o 20 4 2 1727.72 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