#------------------------------------------------------------------------------ #$Date: 2020-11-12 07:12:31 +0200 (Thu, 12 Nov 2020) $ #$Revision: 259105 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108682.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_2108682 _cell_angle_alpha 90.000 _cell_angle_beta 110.508 _cell_angle_gamma 90.000 _cell_length_a 16.1681 _cell_length_b 16.2610 _cell_length_c 13.7893 _exptl_crystal_F_000 2112.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file rm50371sup2.hkl _cod_data_source_block 1 _shelx_title ' 20141008lz112_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 546.71 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 48165.95 45768.62 828.99 o 4 0 0 3746.78 4149.91 95.68 o 6 0 0 1353.44 954.53 75.93 o 8 0 0 180.12 104.57 22.96 o 10 0 0 1065.17 820.24 87.32 o 12 0 0 110814.91 109792.88 2301.96 o 14 0 0 12558.65 12430.58 394.24 o 16 0 0 242.95 240.78 92.61 o 18 0 0 6123.78 6604.24 301.64 o 1 1 0 11760.13 11907.15 131.38 o 3 1 0 6119.77 6410.77 78.67 o 5 1 0 3356.86 3475.31 68.33 o 7 1 0 1774.48 1703.79 59.92 o 9 1 0 1354.91 1370.21 49.44 o 11 1 0 4592.12 5048.25 121.03 o 13 1 0 14307.95 14571.51 342.65 o 15 1 0 534.11 538.38 73.88 o 17 1 0 119.04 117.30 58.73 o 0 2 0 96874.52 88196.79 1772.77 o 2 2 0 4043.08 4138.73 60.87 o 4 2 0 1176.19 1112.09 35.90 o 6 2 0 5165.35 4815.76 76.71 o 8 2 0 340.06 399.14 29.42 o 10 2 0 1257.58 1425.59 54.40 o 12 2 0 10244.54 10370.51 276.02 o 14 2 0 6000.36 5985.73 187.86 o 16 2 0 722.75 839.74 113.77 o 1 3 0 6034.40 6055.52 73.75 o 3 3 0 93958.48 87445.73 872.27 o 5 3 0 4534.28 4787.42 74.00 o 7 3 0 16456.66 16354.89 198.37 o 9 3 0 10298.85 10419.69 148.46 o 11 3 0 1063.48 943.48 50.20 o 13 3 0 7668.88 7609.43 139.79 o 15 3 0 4345.95 4497.75 177.66 o 17 3 0 1259.11 1161.98 103.72 o 0 4 0 91003.55 90933.71 1278.79 o 2 4 0 3062.57 3094.93 49.66 o 4 4 0 1136.68 1232.59 34.37 o 6 4 0 393.20 588.27 29.91 o 8 4 0 1503.47 1778.45 51.57 o 10 4 0 5023.15 4868.65 94.79 o 12 4 0 1933.00 2022.91 70.39 o 14 4 0 167.63 135.45 36.33 o 16 4 0 4.15 30.88 43.91 o 1 5 0 3453.40 3126.21 57.32 o 3 5 0 44671.74 41251.95 494.36 o 5 5 0 1967.43 1486.92 40.21 o 7 5 0 23921.35 25056.92 286.63 o 9 5 0 54704.52 54618.29 586.23 o 11 5 0 18340.32 18675.70 244.23 o 13 5 0 217.91 272.77 38.94 o 15 5 0 2474.22 2707.92 103.28 o 17 5 0 7583.82 7868.15 188.72 o 0 6 0 2177.81 1834.55 57.71 o 2 6 0 24530.13 24229.62 266.60 o 4 6 0 28407.61 26120.75 290.57 o 6 6 0 5028.37 5548.71 81.86 o 8 6 0 10836.13 10398.71 147.58 o 10 6 0 51185.89 50938.11 557.44 o 12 6 0 657.85 618.99 46.43 o 14 6 0 332.96 374.90 52.35 o 16 6 0 6164.31 6318.28 232.67 o 1 7 0 1413.87 1689.86 63.90 o 3 7 0 3555.80 3657.15 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591.22 o 3 11 0 792.75 830.47 41.62 o 5 11 0 14107.77 13497.72 224.77 o 7 11 0 14374.32 14235.49 202.50 o 9 11 0 1223.58 1192.68 81.22 o 11 11 0 4503.79 4516.85 285.57 o 13 11 0 10878.50 10981.82 225.35 o 0 12 0 2191.61 2138.79 152.14 o 2 12 0 974.49 906.24 44.57 o 4 12 0 10352.35 10262.87 153.26 o 6 12 0 6661.01 6793.92 288.95 o 8 12 0 1166.40 1117.37 71.39 o 10 12 0 3925.17 4046.82 130.62 o 12 12 0 5743.54 5507.87 151.91 o 14 12 0 11.63 13.82 57.85 o 1 13 0 1388.36 1424.13 61.49 o 3 13 0 5005.75 5007.64 124.16 o 5 13 0 2076.56 2002.38 86.83 o 7 13 0 8050.22 7961.88 274.97 o 9 13 0 2112.29 2307.31 101.58 o 11 13 0 580.83 492.12 62.79 o 13 13 0 928.46 871.76 80.19 o 0 14 0 3868.81 3775.07 340.00 o 2 14 0 61.88 50.62 34.60 o 4 14 0 1004.29 969.95 67.98 o 6 14 0 7090.89 7083.22 162.61 o 8 14 0 10.86 50.34 43.49 o 10 14 0 570.12 505.64 63.95 o 12 14 0 6939.95 6674.50 179.96 o 1 15 0 1070.58 1025.69 94.36 o 3 15 0 4695.85 4821.21 130.75 o 5 15 0 674.59 617.29 62.98 o 7 15 0 6081.40 6225.09 176.31 o 9 15 0 92.93 96.79 50.21 o 11 15 0 27.18 32.54 49.64 o 0 16 0 2445.40 2225.23 193.15 o 2 16 0 363.58 448.70 80.45 o 4 16 0 5800.20 5968.98 202.04 o 6 16 0 21795.44 21558.36 451.06 o 8 16 0 5760.42 5968.50 240.90 o 10 16 0 2440.49 2552.82 121.03 o 1 17 0 769.53 962.63 183.89 o 3 17 0 5359.43 5665.81 202.04 o 5 17 0 78.92 79.75 70.12 o 7 17 0 4359.81 4189.44 306.93 o 0 18 0 3693.97 3781.03 238.13 o 2 18 0 226.54 169.54 127.00 o 4 18 0 242.52 209.71 72.90 o 6 18 0 11107.95 11513.86 314.05 o 1 19 0 274.35 270.40 137.59 o 3 19 0 963.79 948.34 112.07 o -17 1 1 396.07 911.11 275.18 o -15 1 1 6000.19 6308.20 189.90 o -13 1 1 9580.26 9594.07 190.23 o -11 1 1 18676.96 19084.63 295.60 o -9 1 1 8793.29 8836.86 116.84 o -7 1 1 11074.89 11683.00 133.65 o -5 1 1 9214.89 9137.18 109.99 o -3 1 1 66335.60 62637.20 560.16 o -1 1 1 10088.32 10143.72 182.01 o 1 1 1 43056.05 43051.74 497.95 o 3 1 1 33398.65 33067.57 341.45 o 5 1 1 5156.12 5026.90 88.41 o 7 1 1 34090.22 35073.64 447.06 o 9 1 1 528.91 646.60 44.58 o 11 1 1 24191.80 25013.50 440.61 o 13 1 1 7366.17 7087.29 209.03 o 15 1 1 1843.06 1813.44 182.57 o 17 1 1 2512.03 2147.70 135.63 o -18 2 1 10841.06 11305.78 290.89 o -16 2 1 1799.19 2139.33 141.56 o -14 2 1 4270.22 4692.56 183.70 o -12 2 1 13182.04 13513.53 193.68 o -10 2 1 24356.06 24819.09 295.27 o -8 2 1 4583.15 4801.06 83.87 o -6 2 1 28861.87 28485.93 309.17 o -4 2 1 78316.59 76082.45 760.93 o -2 2 1 11583.42 12532.36 150.85 o 0 2 1 13372.22 13734.01 148.74 o 2 2 1 85419.68 81979.07 855.85 o 4 2 1 6697.12 7312.97 95.92 o 6 2 1 5429.91 4351.38 73.46 o 8 2 1 44309.11 43587.29 471.78 o 10 2 1 2607.27 2751.80 83.99 o 12 2 1 287.45 305.75 49.62 o 14 2 1 14851.14 14985.63 319.93 o 16 2 1 311.08 300.19 79.38 o -17 3 1 2708.81 3062.75 297.67 o -15 3 1 7281.81 7686.46 147.78 o -13 3 1 108.08 110.91 32.39 o -11 3 1 27636.12 28251.23 335.91 o -9 3 1 18861.64 18771.12 231.82 o -7 3 1 7007.75 6744.00 101.17 o -5 3 1 4781.31 4777.34 85.55 o -3 3 1 134164.67 125325.95 1572.60 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