#------------------------------------------------------------------------------ #$Date: 2023-05-25 05:07:03 +0300 (Thu, 25 May 2023) $ #$Revision: 284002 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312117.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_2312117 _cell_angle_alpha 90.000 _cell_angle_beta 106.246 _cell_angle_gamma 90.000 _cell_length_a 11.1441 _cell_length_b 18.0870 _cell_length_c 16.9621 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.8287 _cod_data_source_file su5444Isup2.hkl _cod_data_source_block I _shelx_title ' GVSU617C in P21/c # 14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 618.10 _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 1158.93 789.32 62.56 o 2 0 0 31462.36 35774.61 1393.95 o 3 0 0 85595.88 89362.57 4588.73 o 4 0 0 78622.98 77602.12 3021.50 o 5 0 0 16168.59 16692.77 720.81 o 6 0 0 71624.76 76388.90 3009.01 o 7 0 0 50995.14 52279.33 2448.25 o 8 0 0 31927.53 34266.18 1677.87 o 9 0 0 36836.04 40822.77 2842.39 o 10 0 0 6573.76 5151.28 663.36 o 11 0 0 13234.78 13454.92 1039.19 o 12 0 0 797.67 911.98 307.50 o 1 1 0 134466.48 135808.59 5829.06 o 2 1 0 1109.42 1204.53 76.54 o 3 1 0 382042.31 391015.66 11221.15 o 4 1 0 16302.72 15457.92 468.45 o 5 1 0 79723.96 82261.50 2432.19 o 6 1 0 52615.07 53836.71 1615.98 o 7 1 0 35335.42 35246.14 1106.34 o 8 1 0 31060.60 27253.84 1065.27 o 9 1 0 8508.06 8309.64 489.61 o 10 1 0 25380.84 26280.53 1210.10 o 11 1 0 3928.95 3671.77 375.73 o 12 1 0 11472.25 12716.70 730.06 o 1 2 0 1428.80 1172.53 69.20 o 2 2 0 157818.38 163397.89 6245.41 o 3 2 0 34686.12 36508.57 1185.86 o 4 2 0 86266.91 94498.24 2980.44 o 5 2 0 17482.96 17057.76 603.85 o 6 2 0 41576.86 45379.17 1497.94 o 7 2 0 38150.69 41872.00 1300.39 o 8 2 0 19923.61 19876.90 831.93 o 9 2 0 14490.08 16005.26 697.31 o 10 2 0 3142.10 2572.42 294.56 o 11 2 0 12440.70 13339.93 731.22 o 12 2 0 454.86 267.98 160.01 o 1 3 0 34853.36 32725.38 1282.21 o 2 3 0 7346.71 7318.52 335.34 o 3 3 0 116522.41 128557.38 4957.65 o 4 3 0 31855.87 34732.49 1060.79 o 5 3 0 39607.39 41323.93 1252.34 o 6 3 0 8720.92 7976.35 307.74 o 7 3 0 12270.24 13465.57 585.12 o 8 3 0 4007.12 3113.96 256.32 o 9 3 0 4519.78 4879.93 326.68 o 10 3 0 22234.12 22405.97 1067.94 o 11 3 0 1979.60 2800.93 319.66 o 12 3 0 6883.06 6148.45 572.92 o 1 4 0 123.65 144.42 40.81 o 2 4 0 28216.61 29464.43 1050.84 o 3 4 0 1031.75 1098.91 131.02 o 4 4 0 12576.48 15122.74 600.70 o 5 4 0 10041.76 10968.82 431.47 o 6 4 0 13988.53 16177.64 542.59 o 7 4 0 7610.07 8272.85 367.75 o 8 4 0 6289.64 5434.68 300.71 o 9 4 0 4869.40 4866.99 316.12 o 10 4 0 1566.14 1444.58 223.16 o 11 4 0 5860.57 5726.34 462.06 o 12 4 0 413.86 627.41 213.52 o 1 5 0 11880.69 11783.71 457.49 o 2 5 0 6546.35 6041.05 241.31 o 3 5 0 9639.06 10271.72 365.65 o 4 5 0 225.08 112.05 59.25 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12 7 0 2362.36 2619.67 1819.62 o 0 8 0 40656.21 43400.50 1730.83 o 1 8 0 66.99 96.76 35.18 o 2 8 0 20125.84 19663.64 629.52 o 3 8 0 590.53 513.64 59.79 o 4 8 0 31651.76 35428.74 1103.12 o 5 8 0 11597.57 13031.31 515.73 o 6 8 0 10803.46 10365.20 495.05 o 7 8 0 6663.35 6319.67 502.99 o 8 8 0 10104.97 9277.18 486.74 o 9 8 0 4336.11 4135.57 448.21 o 10 8 0 3075.67 2467.71 262.81 o 11 8 0 4491.36 5227.85 548.27 o 12 8 0 679.88 234.86 245.19 o 1 9 0 69327.41 71985.63 2146.77 o 2 9 0 7487.02 7482.53 283.99 o 3 9 0 42229.32 39757.94 1147.72 o 4 9 0 6755.18 5496.49 287.58 o 5 9 0 33534.46 34941.07 1205.35 o 6 9 0 3173.56 2349.77 252.62 o 7 9 0 14354.61 16237.17 911.15 o 8 9 0 14587.83 15409.35 706.35 o 9 9 0 5519.52 4989.16 493.69 o 10 9 0 7120.08 6858.19 498.35 o 11 9 0 2386.58 1786.26 414.25 o 0 10 0 72817.14 70040.34 2490.11 o 1 10 0 205.66 104.97 41.56 o 2 10 0 71518.08 76025.34 2124.87 o 3 10 0 3203.92 3159.09 154.50 o 4 10 0 51977.58 55715.29 1831.69 o 5 10 0 12913.32 11394.82 472.91 o 6 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169.87 o 3 13 0 52800.08 54347.63 1822.02 o 4 13 0 2104.63 1530.97 210.33 o 5 13 0 17956.69 19209.27 741.52 o 6 13 0 12595.24 13181.42 725.10 o 7 13 0 11672.64 11586.46 682.11 o 8 13 0 8018.88 8098.43 582.57 o 9 13 0 3351.72 3375.51 620.14 o 10 13 0 8993.22 10924.65 1203.52 o 0 14 0 49780.36 52486.25 1754.78 o 1 14 0 18.27 -6.18 57.58 o 2 14 0 17961.09 18661.00 574.45 o 3 14 0 3293.78 2777.91 222.03 o 4 14 0 7697.95 7627.61 439.33 o 5 14 0 2056.73 2226.00 306.51 o 6 14 0 9344.53 9610.46 601.16 o 7 14 0 9017.30 9130.86 595.22 o 8 14 0 5318.50 6399.66 545.82 o 9 14 0 4889.80 5514.19 525.79 o 1 15 0 10304.77 9874.69 373.67 o 2 15 0 395.85 354.37 75.07 o 3 15 0 5622.26 6490.62 337.41 o 4 15 0 466.50 200.60 106.29 o 5 15 0 5657.43 5736.42 579.82 o 6 15 0 2958.87 2994.88 348.15 o 7 15 0 3935.80 3261.28 425.06 o 8 15 0 2707.53 2074.78 310.06 o 9 15 0 1120.05 1697.26 298.75 o 0 16 0 7005.49 6910.69 380.89 o 1 16 0 5.07 -19.23 54.08 o 2 16 0 1577.23 1582.24 155.68 o 3 16 0 358.45 355.98 117.61 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