#------------------------------------------------------------------------------ #$Date: 2021-08-24 04:55:41 +0300 (Tue, 24 Aug 2021) $ #$Revision: 268181 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022423.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_2022423 _cell_angle_alpha 90.000 _cell_angle_beta 91.664 _cell_angle_gamma 90.000 _cell_length_a 11.4960 _cell_length_b 15.0363 _cell_length_c 36.3748 _exptl_crystal_F_000 2464.00 _reflns_d_resolution_high 0.7502 _cod_data_source_file yo30803sup3.hkl _cod_data_source_block 3 _shelx_title ' char369 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 628.46 _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 41043.30 40098.75 585.17 o 4 0 0 49.96 79.09 8.59 o 6 0 0 4847.61 4411.05 83.25 o 8 0 0 978.70 988.54 35.03 o 10 0 0 6417.22 5937.92 129.33 o 12 0 0 6785.56 6889.86 222.00 o 14 0 0 4628.17 4372.21 106.66 o 1 1 0 461.38 363.73 5.28 o 3 1 0 3253.36 3125.28 35.72 o 5 1 0 22154.09 24365.69 237.80 o 7 1 0 17876.92 18105.71 200.17 o 9 1 0 788.51 773.70 23.77 o 11 1 0 3887.60 3707.99 62.21 o 13 1 0 334.89 446.80 29.33 o 15 1 0 190.89 153.08 13.54 o 0 2 0 141721.19 135523.05 3599.22 o 2 2 0 961.43 995.28 13.29 o 4 2 0 3216.79 3258.19 38.71 o 6 2 0 6943.09 6574.06 73.71 o 8 2 0 5057.32 5318.66 65.12 o 10 2 0 4105.39 4252.79 66.33 o 12 2 0 116.27 158.09 14.90 o 14 2 0 2737.73 2579.08 78.77 o 1 3 0 26109.88 27564.19 362.90 o 3 3 0 4650.10 4747.68 47.98 o 5 3 0 2.32 0.67 5.13 o 7 3 0 17540.80 18184.28 184.82 o 9 3 0 2352.27 2129.90 40.72 o 11 3 0 6542.12 6581.84 93.26 o 13 3 0 2.56 27.56 7.25 o 15 3 0 530.27 476.90 20.60 o 0 4 0 4333.14 5114.52 151.72 o 2 4 0 27551.38 29252.07 329.34 o 4 4 0 849.99 686.68 13.74 o 6 4 0 5721.14 5772.66 61.75 o 8 4 0 2793.56 2515.75 38.88 o 10 4 0 14.95 9.72 8.17 o 12 4 0 1515.66 1397.35 38.42 o 14 4 0 446.84 519.05 23.34 o 1 5 0 29937.13 30899.73 293.18 o 3 5 0 1779.75 2034.52 26.01 o 5 5 0 8011.20 8138.67 88.08 o 7 5 0 578.39 543.10 18.63 o 9 5 0 420.38 406.07 20.52 o 11 5 0 1908.54 1828.90 49.34 o 13 5 0 10.06 16.66 6.96 o 0 6 0 31659.14 33188.90 429.26 o 2 6 0 390.13 241.97 9.48 o 4 6 0 159.56 199.81 8.65 o 6 6 0 80.40 74.27 8.73 o 8 6 0 196.34 353.36 32.69 o 10 6 0 3999.02 3929.56 63.59 o 12 6 0 959.67 1004.79 33.36 o 14 6 0 4.57 2.33 5.01 o 1 7 0 16006.17 17265.49 159.69 o 3 7 0 5.79 3.24 4.39 o 5 7 0 373.75 295.71 10.75 o 7 7 0 7100.88 6688.45 73.61 o 9 7 0 111.24 248.62 26.85 o 11 7 0 4545.53 4551.38 81.11 o 13 7 0 79.74 115.61 22.92 o 0 8 0 1277.65 1050.33 30.21 o 2 8 0 4975.50 4369.56 48.89 o 4 8 0 26851.29 27762.39 255.00 o 6 8 0 5563.12 5580.83 63.47 o 8 8 0 21070.29 20996.75 235.00 o 10 8 0 11173.07 10869.06 152.66 o 12 8 0 18.97 83.20 14.51 o 14 8 0 355.57 348.74 21.62 o 1 9 0 4366.42 4184.26 47.63 o 3 9 0 53.03 67.79 10.95 o 5 9 0 37.23 50.48 7.87 o 7 9 0 2939.59 2813.79 40.04 o 9 9 0 791.48 925.01 27.11 o 11 9 0 236.25 392.27 33.37 o 13 9 0 471.58 442.39 28.40 o 0 10 0 1451.18 1671.74 51.37 o 2 10 0 1860.40 1769.96 32.03 o 4 10 0 20054.93 20254.26 183.03 o 6 10 0 7094.98 7067.29 85.22 o 8 10 0 6630.29 6611.15 98.78 o 10 10 0 5146.20 4955.88 100.10 o 12 10 0 458.48 454.27 25.68 o 1 11 0 6316.98 6242.70 78.70 o 3 11 0 2127.79 2064.27 30.99 o 5 11 0 1278.63 1124.18 29.28 o 7 11 0 186.18 253.08 19.19 o 9 11 0 1691.11 1665.92 48.93 o 11 11 0 3553.04 3393.39 80.56 o 0 12 0 3532.87 3493.44 78.36 o 2 12 0 10.47 44.50 12.62 o 4 12 0 6818.68 6524.38 117.46 o 6 12 0 6617.12 6554.22 91.89 o 8 12 0 55.63 149.17 16.33 o 10 12 0 97.43 148.26 16.56 o 12 12 0 351.61 376.40 21.67 o 1 13 0 1182.71 993.31 28.75 o 3 13 0 21.21 15.81 9.46 o 5 13 0 116.85 141.24 13.10 o 7 13 0 142.01 169.38 16.63 o 9 13 0 1485.59 1581.83 56.29 o 11 13 0 2466.22 2420.91 65.99 o 0 14 0 1348.57 1203.39 43.58 o 2 14 0 28.21 40.38 11.24 o 4 14 0 93.63 101.13 14.64 o 6 14 0 211.23 263.36 19.64 o 8 14 0 817.98 883.35 30.88 o 10 14 0 6.19 89.60 16.34 o 1 15 0 4060.06 4207.34 88.84 o 3 15 0 315.92 385.82 22.62 o 5 15 0 820.10 861.05 31.07 o 7 15 0 53.99 71.07 13.93 o 9 15 0 107.41 122.40 16.61 o 0 16 0 351.66 401.36 41.33 o 2 16 0 642.38 598.67 31.21 o 4 16 0 1218.80 1223.21 37.58 o 6 16 0 3314.44 3155.26 67.12 o 8 16 0 69.28 48.44 9.64 o 1 17 0 433.86 462.36 30.83 o 3 17 0 888.48 827.71 36.31 o 5 17 0 861.42 994.58 33.86 o 7 17 0 216.65 234.60 22.14 o 0 18 0 3142.61 3158.18 112.38 o 2 18 0 1105.14 1017.47 42.38 o 4 18 0 4014.98 4077.54 93.67 o 6 18 0 2629.73 2667.81 125.90 o 1 19 0 974.41 932.86 39.03 o 3 19 0 741.71 780.40 35.07 o 0 20 0 316.83 385.75 40.66 o -15 1 1 227.24 259.08 18.94 o -13 1 1 6402.29 6308.33 95.12 o -11 1 1 1933.37 1656.62 38.08 o -9 1 1 3555.37 3145.00 51.73 o -7 1 1 9751.34 10133.12 119.26 o -5 1 1 18969.58 20043.86 239.68 o -3 1 1 7473.00 7259.37 80.80 o -1 1 1 103986.13 94569.97 1462.18 o 1 1 1 13159.28 13763.96 124.91 o 3 1 1 1934.10 1759.62 22.60 o 5 1 1 2652.56 3135.22 38.99 o 7 1 1 13438.40 13593.25 154.64 o 9 1 1 8736.94 8310.80 125.42 o 11 1 1 3249.99 3122.67 55.40 o 13 1 1 2109.66 2079.12 46.15 o 15 1 1 539.28 529.67 21.90 o -14 2 1 1129.38 1048.04 31.14 o -12 2 1 1521.82 1483.42 36.67 o -10 2 1 4365.49 3956.90 63.01 o -8 2 1 10524.76 10505.00 125.70 o -6 2 1 1968.18 2011.54 29.92 o -4 2 1 118.34 70.41 5.18 o -2 2 1 12874.70 13852.65 135.45 o 0 2 1 86615.43 85155.21 1068.12 o 2 2 1 9482.23 10134.37 93.45 o 4 2 1 17160.20 18027.64 223.87 o 6 2 1 8456.54 8011.09 108.56 o 8 2 1 5791.51 6095.04 72.51 o 10 2 1 11707.32 11458.07 143.87 o 12 2 1 1748.94 1557.98 37.81 o 14 2 1 3824.80 4130.71 79.67 o -15 3 1 114.73 165.08 16.19 o -13 3 1 37.22 73.03 9.46 o -11 3 1 648.73 667.69 26.19 o -9 3 1 168.31 273.17 16.07 o -7 3 1 1341.91 1375.53 25.12 o -5 3 1 5073.52 5030.84 72.33 o -3 3 1 3740.01 3742.12 45.16 o -1 3 1 22867.16 23205.88 208.18 o 1 3 1 5676.15 5931.32 61.08 o 3 3 1 1896.31 1679.82 20.96 o 5 3 1 101.39 149.01 7.70 o 7 3 1 13231.98 13339.28 142.06 o 9 3 1 5208.34 4961.67 82.00 o 11 3 1 14.50 91.40 16.48 o 13 3 1 19.05 104.94 11.91 o 15 3 1 62.78 102.09 12.18 o -14 4 1 2436.75 2376.40 57.00 o -12 4 1 711.46 767.18 25.35 o -10 4 1 20.30 113.32 20.63 o -8 4 1 2153.26 1872.85 32.23 o -6 4 1 8020.97 8245.59 83.58 o -4 4 1 8706.45 8724.67 84.92 o -2 4 1 70934.09 73916.42 754.82 o 0 4 1 48630.97 52944.42 498.92 o 2 4 1 9169.78 8916.16 84.46 o 4 4 1 23676.98 23328.71 227.38 o 6 4 1 12328.47 11758.22 114.24 o 8 4 1 5585.82 5473.50 74.50 o 10 4 1 357.90 434.16 20.25 o 12 4 1 2188.12 2052.21 48.39 o 14 4 1 5132.90 5345.74 96.41 o -13 5 1 23.90 35.89 9.15 o -11 5 1 573.74 513.87 20.85 o -9 5 1 503.28 412.01 20.27 o -7 5 1 10.69 34.38 20.93 o -5 5 1 467.84 406.35 15.46 o -3 5 1 374.83 271.72 10.73 o -1 5 1 102237.34 107609.53 956.15 o 1 5 1 1215.51 1032.00 20.96 o 3 5 1 36272.92 38665.66 346.47 o 5 5 1 115.68 157.55 8.82 o 7 5 1 165.85 163.12 9.44 o 9 5 1 598.39 596.46 23.40 o 11 5 1 1587.35 1654.29 41.55 o 13 5 1 113.96 156.80 15.28 o -14 6 1 993.90 913.04 31.82 o -12 6 1 855.45 886.28 31.00 o -10 6 1 306.83 321.34 17.68 o -8 6 1 10594.06 10251.91 114.90 o -6 6 1 7099.90 6860.18 72.82 o -4 6 1 220.14 265.07 9.72 o -2 6 1 42287.90 42876.93 467.30 o 0 6 1 13168.59 14487.75 136.69 o 2 6 1 1457.52 1482.95 26.89 o 4 6 1 7282.69 7038.30 72.44 o 6 6 1 3636.07 3486.75 45.79 o 8 6 1 12881.16 13256.57 186.60 o 10 6 1 16587.04 16896.68 197.92 o 12 6 1 1925.65 1892.02 47.49 o 14 6 1 95.97 137.25 15.01 o -13 7 1 654.84 625.74 26.73 o -11 7 1 2864.13 2795.15 59.09 o -9 7 1 7805.19 7812.55 109.76 o -7 7 1 192.26 241.40 20.60 o -5 7 1 569.30 526.78 19.96 o -3 7 1 15326.57 15216.94 143.75 o -1 7 1 13950.69 14015.07 131.67 o 1 7 1 7930.66 8260.18 87.01 o 3 7 1 2395.92 2221.87 29.47 o 5 7 1 249.45 225.96 9.75 o 7 7 1 2202.79 2147.90 32.21 o 9 7 1 6186.41 6198.55 86.47 o 11 7 1 276.61 390.75 30.40 o 13 7 1 45.63 41.94 7.41 o -14 8 1 155.82 184.46 16.04 o -12 8 1 2313.32 2248.80 52.80 o -10 8 1 17.73 88.96 13.04 o -8 8 1 5174.44 5083.70 67.19 o -6 8 1 3449.00 3576.23 45.30 o -4 8 1 2565.70 2661.31 34.92 o -2 8 1 341.53 318.86 9.85 o 0 8 1 8153.49 8103.36 88.61 o 2 8 1 3844.68 3756.97 43.40 o 4 8 1 752.03 510.25 19.28 o 6 8 1 1682.08 1552.70 26.35 o 8 8 1 515.32 877.75 51.40 o 10 8 1 6431.76 6503.29 102.64 o 12 8 1 571.15 548.41 23.72 o 14 8 1 126.02 116.67 11.35 o -13 9 1 460.76 411.18 27.17 o -11 9 1 5332.59 5455.49 108.18 o -9 9 1 11238.75 11527.29 143.04 o -7 9 1 5224.89 5155.66 61.52 o -5 9 1 4610.26 4432.18 52.71 o -3 9 1 8853.77 9066.88 92.08 o -1 9 1 250.96 291.07 9.54 o 1 9 1 4006.22 3964.04 45.62 o 3 9 1 31940.48 33368.16 304.64 o 5 9 1 4015.69 3999.42 49.24 o 7 9 1 2703.45 2518.60 47.00 o 9 9 1 557.34 622.29 22.43 o 11 9 1 1324.00 1261.35 36.98 o 13 9 1 593.65 578.69 27.62 o -12 10 1 18.32 47.69 9.66 o -10 10 1 448.19 500.67 29.67 o -8 10 1 294.90 385.38 22.79 o -6 10 1 117.73 71.22 8.79 o -4 10 1 4.63 16.92 7.94 o -2 10 1 9901.08 9243.29 93.77 o 0 10 1 18563.23 18976.82 178.75 o 2 10 1 5904.99 6047.44 80.12 o 4 10 1 4717.62 5209.75 78.00 o 6 10 1 13.37 47.42 18.06 o 8 10 1 3.32 75.43 12.71 o 10 10 1 34.72 87.12 21.62 o 12 10 1 325.31 392.94 25.99 o -11 11 1 739.47 793.72 33.81 o -9 11 1 28.37 89.04 16.05 o -7 11 1 7973.67 7783.23 104.48 o -5 11 1 2687.24 2725.85 48.25 o -3 11 1 78.09 80.34 9.05 o -1 11 1 198.97 181.51 12.85 o 1 11 1 23.65 47.53 5.60 o 3 11 1 18443.55 17693.87 173.06 o 5 11 1 6578.71 6979.12 87.86 o 7 11 1 543.68 515.43 20.63 o 9 11 1 2101.12 2037.75 49.15 o 11 11 1 131.06 196.25 24.16 o -12 12 1 73.01 110.46 13.37 o -10 12 1 537.43 529.28 27.55 o -8 12 1 6114.32 6419.44 104.35 o -6 12 1 7592.03 7489.29 108.72 o -4 12 1 5.62 47.53 16.47 o -2 12 1 2948.56 2817.67 50.62 o 0 12 1 3412.51 3312.63 47.12 o 2 12 1 41.10 36.66 6.67 o 4 12 1 7601.55 7742.83 102.05 o 6 12 1 1813.14 1779.15 38.73 o 8 12 1 3835.99 3911.60 78.52 o 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3393.55 68.35 o 7 15 1 190.25 214.39 21.85 o 9 15 1 220.85 201.35 19.41 o -8 16 1 148.09 137.23 18.47 o -6 16 1 199.63 242.80 16.72 o -4 16 1 1.40 12.06 7.69 o -2 16 1 45.74 52.88 14.49 o 0 16 1 3005.62 3081.16 74.61 o 2 16 1 2527.58 2540.85 66.60 o 4 16 1 740.56 663.77 27.23 o 6 16 1 25.69 38.48 11.79 o 8 16 1 267.42 274.49 24.41 o -7 17 1 3283.71 3327.14 105.70 o -5 17 1 4480.65 4516.14 86.31 o -3 17 1 6.70 15.86 16.87 o -1 17 1 3117.69 3096.50 76.82 o 1 17 1 328.03 400.42 28.95 o 3 17 1 675.59 588.96 30.46 o 5 17 1 2233.38 2289.72 55.27 o 7 17 1 10.31 6.76 9.07 o -6 18 1 488.10 540.44 25.20 o -4 18 1 8.36 56.52 9.60 o -2 18 1 844.19 814.11 36.14 o 0 18 1 3.37 19.93 11.18 o 2 18 1 0.13 -2.94 13.29 o 4 18 1 1584.81 1586.60 52.24 o 6 18 1 104.49 170.08 24.23 o -3 19 1 577.37 641.15 30.91 o -1 19 1 994.00 996.85 40.75 o 1 19 1 865.85 840.38 36.94 o 3 19 1 682.74 619.96 30.64 o 0 20 1 2175.87 2087.53 62.67 o -14 0 2 13.71 45.87 10.85 o -12 0 2 8547.66 8657.47 166.13 o -10 0 2 124.34 233.76 23.72 o -8 0 2 3522.28 3046.98 68.66 o -6 0 2 24048.75 25180.12 380.14 o -4 0 2 773.43 857.22 35.92 o -2 0 2 4284.43 5190.11 83.80 o 2 0 2 394955.91 285549.84 14979.69 o 4 0 2 11441.83 12496.99 194.26 o 6 0 2 6188.43 5503.95 141.09 o 8 0 2 1267.12 1208.33 39.10 o 10 0 2 1106.68 1223.27 43.70 o 12 0 2 3249.53 3056.45 80.15 o 14 0 2 6412.48 6664.28 143.14 o -15 1 2 76.13 98.05 9.26 o -13 1 2 1367.21 1337.46 39.31 o -11 1 2 202.45 219.08 16.92 o -9 1 2 1858.11 1924.98 38.18 o -7 1 2 3638.17 3391.05 50.29 o -5 1 2 40904.36 43647.71 417.12 o -3 1 2 613.25 552.35 11.12 o -1 1 2 11816.26 12764.76 128.67 o 1 1 2 933.18 778.68 9.53 o 3 1 2 6226.90 6342.91 83.88 o 5 1 2 2246.90 2045.76 28.37 o 7 1 2 4269.66 4019.99 57.08 o 9 1 2 1559.58 1766.35 43.99 o 11 1 2 86.82 123.29 13.38 o 13 1 2 2507.63 2366.17 49.80 o 15 1 2 3.43 5.34 8.76 o -14 2 2 27.48 61.27 7.60 o -12 2 2 880.36 841.01 29.72 o -10 2 2 4467.66 4166.32 65.29 o -8 2 2 3428.59 3239.59 50.91 o -6 2 2 88.25 134.20 15.30 o -4 2 2 1436.12 1278.75 19.88 o -2 2 2 18474.50 18558.97 175.35 o 0 2 2 209.13 132.62 4.31 o 2 2 2 12060.27 12115.19 111.23 o 4 2 2 0.84 7.59 5.12 o 6 2 2 2963.41 3364.56 44.53 o 8 2 2 98.03 194.04 13.16 o 10 2 2 4.79 184.03 31.98 o 12 2 2 449.44 597.00 23.76 o 14 2 2 367.29 504.49 21.73 o -15 3 2 1535.41 1570.26 50.22 o -13 3 2 3578.30 3242.64 60.30 o -11 3 2 1172.29 1210.82 34.89 o -9 3 2 6410.52 5769.27 87.44 o -7 3 2 97.19 92.56 12.60 o -5 3 2 59931.72 62091.69 550.52 o -3 3 2 44447.71 47394.98 420.37 o -1 3 2 1733.06 1685.89 24.90 o 1 3 2 24261.80 24123.90 228.83 o 3 3 2 228.07 191.18 6.80 o 5 3 2 10206.08 9646.22 95.50 o 7 3 2 26682.88 27066.96 267.78 o 9 3 2 824.61 813.60 25.49 o 11 3 2 2475.66 2478.36 48.18 o 13 3 2 11917.21 11710.16 152.33 o 15 3 2 1520.00 1377.80 35.80 o -14 4 2 0.21 36.72 8.93 o -12 4 2 57.32 91.33 11.21 o -10 4 2 5756.03 5453.52 87.07 o -8 4 2 299.25 717.53 39.76 o -6 4 2 127.41 110.57 8.76 o -4 4 2 1279.45 1388.69 20.33 o -2 4 2 26884.13 29236.11 262.17 o 0 4 2 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