#------------------------------------------------------------------------------ #$Date: 2023-06-29 18:45:53 +0300 (Thu, 29 Jun 2023) $ #$Revision: 284692 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022786.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_2022786 _cell_angle_alpha 90.000 _cell_angle_beta 100.471 _cell_angle_gamma 90.000 _cell_length_a 10.7930 _cell_length_b 7.2019 _cell_length_c 13.7605 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.6966 _cod_data_source_file wm5681Isup5.hkl _cod_data_source_block I _shelx_title ' u12_32 comp1 re-integrated twin' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.43 _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 2 0 0 41739.71 46349.94 391.53 o 3 0 0 17495.62 19009.70 199.28 o 4 0 0 795.51 808.49 35.37 o 5 0 0 3520.00 3537.43 81.88 o 6 0 0 850.48 1020.57 50.48 o 7 0 0 511.71 613.43 44.91 o 8 0 0 77.33 160.56 39.10 o 9 0 0 1430.69 1579.91 77.39 o 10 0 0 2429.28 2657.90 135.27 o 11 0 0 1650.87 1782.39 118.53 o 12 0 0 493.84 481.67 75.14 o 13 0 0 313.02 358.17 111.40 o 14 0 0 1193.54 1124.15 228.45 o 1 1 0 10148.70 10595.64 79.47 o 2 1 0 5632.86 5633.71 56.08 o 3 1 0 13534.64 13860.52 113.94 o 4 1 0 25142.59 25834.68 192.32 o 5 1 0 22735.28 23510.62 189.75 o 6 1 0 22141.23 22622.29 194.34 o 7 1 0 4106.98 4356.24 76.25 o 8 1 0 1708.93 1814.14 53.99 o 9 1 0 4.84 25.20 24.00 o 10 1 0 7054.29 6982.18 146.06 o 11 1 0 7080.64 7304.67 157.72 o 12 1 0 2591.93 2864.98 124.26 o 13 1 0 1222.05 1362.34 104.93 o 14 1 0 13.30 119.03 68.26 o 0 2 0 39709.42 42116.87 352.74 o 1 2 0 14589.75 15913.91 124.08 o 2 2 0 289.76 323.89 17.30 o 3 2 0 3926.13 3898.35 55.69 o 4 2 0 61.98 47.59 12.70 o 5 2 0 4806.54 4712.80 72.23 o 6 2 0 16498.94 16442.74 161.73 o 7 2 0 37129.91 38376.56 302.93 o 8 2 0 33687.88 34568.83 291.14 o 9 2 0 9204.81 9457.04 148.36 o 10 2 0 7510.17 7795.39 156.91 o 11 2 0 6.45 51.71 42.10 o 12 2 0 2281.61 2372.54 128.78 o 13 2 0 4903.11 5305.83 193.56 o 14 2 0 2187.89 2084.07 139.74 o 1 3 0 22348.93 22830.28 178.41 o 2 3 0 25613.96 26088.27 200.60 o 3 3 0 22463.75 22699.00 184.53 o 4 3 0 8959.82 8945.46 103.11 o 5 3 0 289.82 350.29 24.87 o 6 3 0 412.66 415.69 29.27 o 7 3 0 3695.36 3688.49 80.34 o 8 3 0 8165.40 7956.59 138.10 o 9 3 0 49.64 115.41 33.34 o 10 3 0 3402.27 3256.87 110.94 o 11 3 0 5722.89 5213.26 177.09 o 12 3 0 6763.79 7100.13 213.07 o 13 3 0 8995.04 9536.40 266.62 o 14 3 0 5172.22 5786.46 233.74 o 0 4 0 78639.20 82928.04 743.82 o 1 4 0 8588.93 8028.40 96.91 o 2 4 0 8403.19 8212.32 101.24 o 3 4 0 5862.15 6083.63 88.49 o 4 4 0 11.95 1.74 14.26 o 5 4 0 1533.96 1719.46 55.01 o 6 4 0 3340.44 3316.97 87.27 o 7 4 0 6542.82 6735.66 124.38 o 8 4 0 5302.00 5629.75 126.52 o 9 4 0 738.41 794.25 60.38 o 10 4 0 3324.89 3239.16 119.72 o 11 4 0 405.16 525.38 73.77 o 12 4 0 58.72 107.14 64.50 o 13 4 0 1152.51 1264.89 112.71 o 14 4 0 963.85 934.76 149.98 o 1 5 0 419.25 473.98 30.33 o 2 5 0 172.70 204.28 21.62 o 3 5 0 3742.95 3544.31 75.32 o 4 5 0 14739.39 14630.59 179.49 o 5 5 0 26214.27 26395.44 266.76 o 6 5 0 27199.91 27232.93 295.03 o 7 5 0 10377.46 10611.90 164.92 o 8 5 0 79.34 111.80 32.80 o 9 5 0 1.55 27.31 33.40 o 10 5 0 4114.51 4154.84 151.83 o 11 5 0 3625.36 3502.51 161.24 o 12 5 0 618.52 666.12 92.05 o 13 5 0 37.98 312.73 155.61 o 0 6 0 42222.66 43393.38 538.59 o 1 6 0 9147.71 8795.52 149.56 o 2 6 0 4731.73 4707.72 122.59 o 3 6 0 943.06 1024.29 60.18 o 4 6 0 450.74 489.54 46.54 o 5 6 0 2118.58 2158.05 88.52 o 6 6 0 1901.24 2009.20 84.18 o 7 6 0 1856.73 1752.53 88.09 o 8 6 0 1019.95 1003.07 93.34 o 9 6 0 19.26 0.93 45.59 o 10 6 0 1432.29 1522.14 117.66 o 11 6 0 321.99 345.72 73.32 o 12 6 0 4.33 60.60 65.27 o 1 7 0 3695.52 3698.35 119.24 o 2 7 0 5197.48 4927.75 134.93 o 3 7 0 5071.12 4832.15 134.36 o 4 7 0 2232.83 2204.10 93.70 o 5 7 0 421.69 372.75 47.35 o 6 7 0 75.95 74.28 36.00 o 7 7 0 1079.63 1130.88 88.21 o 8 7 0 3057.08 2897.77 150.91 o 9 7 0 497.67 638.49 76.97 o 10 7 0 2555.05 2944.10 163.10 o 11 7 0 3620.99 3751.20 271.07 o 0 8 0 348.42 192.59 70.07 o 1 8 0 768.85 664.71 65.89 o 2 8 0 18.81 26.61 32.44 o 3 8 0 514.23 522.86 56.01 o 4 8 0 132.42 128.60 40.02 o 5 8 0 649.70 660.07 58.70 o 6 8 0 4376.19 4498.15 175.80 o 7 8 0 10338.67 10284.91 289.44 o 8 8 0 10755.93 10414.61 296.93 o 9 8 0 4204.61 4473.73 221.90 o 1 9 0 1284.98 1117.04 102.50 o 2 9 0 2120.19 2064.50 133.78 o 3 9 0 3263.08 3315.36 170.31 o 4 9 0 3312.42 3525.10 173.42 o 5 9 0 3184.45 3299.99 177.73 o 6 9 0 1728.66 2112.47 169.51 o 7 9 0 409.82 468.31 169.24 o 0 10 0 16124.21 15302.31 505.69 o 1 10 0 7287.72 7515.23 299.66 o 2 10 0 3471.74 3385.57 195.85 o 3 10 0 610.30 459.62 98.57 o -14 1 1 1183.80 1179.03 148.20 o -14 1 1 508.57 782.60 388.60 o -13 1 1 47.59 51.04 51.40 o -13 1 1 37.86 36.23 66.23 o -13 1 1 1548.42 1069.36 185.92 o -12 1 1 149.22 165.78 46.16 o -12 1 1 118.72 127.28 46.86 o -12 1 1 1969.32 1636.29 243.55 o -11 1 1 1318.36 1399.38 173.55 o -11 1 1 253.93 220.54 44.64 o -11 1 1 202.03 166.13 41.19 o -10 1 1 4.39 47.73 25.87 o -10 1 1 148.06 185.89 122.27 o -10 1 1 5.52 37.13 28.43 o -9 1 1 679.57 711.24 49.72 o -9 1 1 870.51 1020.85 89.21 o -9 1 1 854.18 918.55 65.73 o -8 1 1 3424.08 3526.53 149.44 o -8 1 1 2675.15 2695.07 82.40 o -8 1 1 3362.51 3390.29 115.92 o -7 1 1 3439.09 3390.00 95.49 o -7 1 1 2736.08 2599.18 74.12 o -7 1 1 4547.18 4544.26 184.96 o -6 1 1 410.24 406.97 27.83 o -6 1 1 6673.28 6130.10 237.47 o -6 1 1 515.65 640.68 36.71 o -5 1 1 985.59 1036.45 38.22 o -5 1 1 1238.83 1355.47 47.11 o -5 1 1 14212.11 12072.43 357.08 o -4 1 1 5512.51 5347.94 67.50 o -4 1 1 6928.89 6930.97 80.58 o -4 1 1 20242.61 19922.73 688.92 o -3 1 1 11445.76 11365.38 101.61 o -3 1 1 9106.05 9183.87 83.95 o -3 1 1 18733.69 18855.12 673.45 o -2 1 1 6234.59 6296.19 56.90 o -2 1 1 4960.13 5061.78 53.48 o -1 1 1 480.67 558.38 18.12 o -1 1 1 382.41 403.07 14.85 o 0 1 1 202.51 227.93 8.65 o 0 1 1 254.55 278.39 9.83 o 1 1 1 336.15 401.74 16.57 o 1 1 1 422.52 468.93 17.73 o 2 1 1 885.19 1017.83 29.95 o 2 1 1 704.24 775.99 23.65 o 2 1 1 5845.32 6129.92 184.15 o 3 1 1 9160.49 9251.46 87.49 o 3 1 1 7287.93 7267.31 75.62 o 4 1 1 16734.54 16696.75 146.20 o 4 1 1 13313.71 13207.88 122.98 o 4 1 1 22247.05 22516.31 662.21 o 5 1 1 16306.64 16347.46 153.16 o 5 1 1 12973.29 12808.25 133.27 o 5 1 1 17292.23 16752.06 579.19 o 6 1 1 6157.63 5890.46 89.20 o 6 1 1 7739.77 7519.33 100.50 o 6 1 1 8150.01 7886.31 399.08 o 7 1 1 1108.10 1136.14 49.87 o 7 1 1 4128.89 4283.71 217.19 o 7 1 1 1392.81 1518.55 60.44 o 8 1 1 61.57 142.33 25.61 o 8 1 1 77.39 110.23 20.52 o 8 1 1 2752.55 2431.68 190.19 o 9 1 1 20.53 42.84 20.40 o 9 1 1 700.10 705.08 126.91 o 9 1 1 16.33 32.68 24.50 o 10 1 1 179.16 144.88 37.01 o 10 1 1 142.54 172.33 37.76 o 10 1 1 183.55 -59.81 123.79 o 11 1 1 1337.93 1482.35 109.03 o 11 1 1 1064.43 1090.24 95.69 o 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57.56 o 7 2 1 1041.32 1017.50 52.06 o 7 2 1 1561.14 1492.33 175.56 o 8 2 1 386.83 432.99 35.01 o 8 2 1 307.75 345.05 36.97 o 8 2 1 1666.37 1851.91 197.08 o 9 2 1 266.07 265.86 37.85 o 9 2 1 334.44 380.26 38.40 o 10 2 1 616.73 677.65 68.24 o 10 2 1 775.19 919.42 69.50 o 11 2 1 845.43 1014.36 114.98 o 11 2 1 672.61 575.66 72.85 o 11 2 1 1474.62 1659.69 165.12 o 12 2 1 447.86 465.86 84.49 o 12 2 1 356.31 302.50 60.08 o 12 2 1 498.12 630.00 218.68 o 13 2 1 24.93 -65.72 78.51 o 13 2 1 91.45 103.53 125.34 o 13 2 1 19.83 118.66 62.10 o 14 2 1 59.11 378.45 164.66 o 14 2 1 34.84 137.07 113.32 o 14 2 1 27.72 69.42 66.88 o -14 3 1 388.05 654.42 193.90 o -14 3 1 260.30 160.50 86.53 o -14 3 1 207.09 287.41 95.25 o -13 3 1 18.17 100.48 63.77 o -13 3 1 418.69 355.79 205.38 o -13 3 1 14.46 33.16 48.54 o -12 3 1 1.63 19.99 42.05 o -12 3 1 501.30 765.00 237.27 o -12 3 1 2.05 64.26 42.98 o -11 3 1 5.03 15.41 30.50 o -11 3 1 6.33 35.21 35.84 o -11 3 1 213.25 244.02 266.38 o -10 3 1 6.15 -4.61 27.67 o -10 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76.63 o -2 5 2 2926.36 2796.24 79.71 o -1 5 2 28.02 27.34 15.77 o -1 5 2 22.29 -11.80 14.06 o 0 5 2 262.50 330.64 29.35 o 0 5 2 329.95 343.37 32.05 o 1 5 2 30.20 12.25 18.52 o 1 5 2 24.02 22.18 15.22 o 2 5 2 762.88 751.81 45.27 o 2 5 2 606.94 662.76 44.67 o 3 5 2 640.43 710.88 47.12 o 3 5 2 804.98 875.59 52.29 o 4 5 2 119.99 145.24 23.74 o 4 5 2 150.82 157.66 28.50 o 5 5 2 77.70 54.70 22.17 o 5 5 2 97.67 89.70 24.33 o 6 5 2 62.12 42.30 19.95 o 6 5 2 78.09 76.21 23.52 o 7 5 2 8.36 -9.09 22.76 o 7 5 2 6.65 2.44 29.20 o 8 5 2 17.11 19.65 25.89 o 8 5 2 21.51 -13.32 27.97 o 9 5 2 2861.73 2805.92 130.67 o 9 5 2 3597.02 3544.03 146.03 o 10 5 2 4491.85 4278.04 176.49 o 10 5 2 5645.99 5673.20 230.65 o 11 5 2 4534.94 4779.29 215.16 o 11 5 2 5700.15 5466.78 251.92 o 12 5 2 2519.00 2271.24 158.53 o 12 5 2 3166.23 3024.80 194.35 o -12 6 2 293.79 348.68 57.25 o -12 6 2 369.28 422.37 77.89 o -11 6 2 1142.04 1043.53 107.46 o -11 6 2 1435.48 1399.78 127.29 o -10 6 2 2740.64 2675.78 149.42 o -10 6 2 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