#------------------------------------------------------------------------------ #$Date: 2026-09-04 22:10:48 +0100 (Fri, 04 Sep 2026) $ #$Revision: 306863 $ #$URL: svn://www.crystallography.net/cod/hkl/2/02/35/2023556.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_2023556 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.7280 _cell_length_b 11.7946 _cell_length_c 12.7517 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7014 _cod_data_source_file dg3086IIsup3.hkl _cod_data_source_block II _shelx_title ' mo_sam235_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 44421.81 48062.57 2460.33 o 4 0 0 402.76 388.00 70.10 o 6 0 0 238.49 188.83 82.34 o 8 0 0 22001.03 21119.12 1146.17 o 10 0 0 43431.79 44011.06 2329.84 o 12 0 0 4746.69 4799.41 424.00 o 14 0 0 112.41 168.46 216.15 o 1 1 0 30267.38 35989.03 1303.25 o 2 1 0 23348.12 26530.91 1316.65 o 3 1 0 17387.14 18261.50 675.31 o 4 1 0 33936.11 33075.57 1213.57 o 5 1 0 317.45 302.69 55.82 o 6 1 0 32385.95 32099.04 1190.07 o 7 1 0 1276.78 1288.42 109.07 o 8 1 0 1660.58 1417.08 123.93 o 9 1 0 12229.13 11559.94 480.93 o 10 1 0 494.70 411.30 109.72 o 11 1 0 2376.73 2635.26 211.53 o 12 1 0 7354.04 7632.25 385.69 o 13 1 0 499.36 479.13 155.84 o 14 1 0 11021.29 11642.62 550.73 o 15 1 0 42.80 90.55 237.70 o 0 2 0 40340.75 46966.92 2406.89 o 1 2 0 141.84 167.69 25.64 o 2 2 0 24281.03 26051.63 954.16 o 3 2 0 13369.80 13232.07 497.21 o 4 2 0 14390.97 14872.86 560.73 o 5 2 0 37982.17 37148.40 1365.86 o 6 2 0 19656.12 19655.39 744.28 o 7 2 0 8711.69 8228.75 345.19 o 8 2 0 21967.10 21370.56 820.84 o 9 2 0 242.60 426.40 100.08 o 10 2 0 10058.50 10131.09 446.61 o 11 2 0 1838.49 1590.92 166.90 o 12 2 0 6947.44 7011.78 373.72 o 13 2 0 6975.93 7161.08 394.15 o 14 2 0 102.03 83.60 225.07 o 15 2 0 5296.87 5771.12 570.05 o 1 3 0 37400.67 38809.56 1415.65 o 2 3 0 30687.40 31397.49 1150.65 o 3 3 0 8346.29 7921.64 311.93 o 4 3 0 1503.06 1703.91 194.95 o 5 3 0 385.19 449.19 98.13 o 6 3 0 1263.11 1108.90 171.98 o 7 3 0 15896.05 15164.38 593.93 o 8 3 0 5975.80 5329.49 261.93 o 9 3 0 23377.78 23216.04 899.59 o 10 3 0 2006.09 1941.65 168.05 o 11 3 0 7945.37 8118.52 397.98 o 12 3 0 6642.35 6600.78 364.42 o 13 3 0 230.12 115.03 190.80 o 14 3 0 228.97 96.07 236.99 o 15 3 0 1077.31 841.69 299.59 o 16 3 0 943.48 1295.14 342.14 o 0 4 0 2236.59 2108.88 157.57 o 1 4 0 25335.18 27853.16 1027.55 o 2 4 0 1362.05 1556.70 95.40 o 3 4 0 72161.09 75626.38 2750.10 o 4 4 0 12371.42 13165.92 509.98 o 5 4 0 15086.90 14470.25 561.41 o 6 4 0 2146.76 2238.16 143.77 o 7 4 0 38271.07 37034.52 1381.49 o 8 4 0 520.91 481.44 121.97 o 9 4 0 5473.40 4821.85 264.31 o 10 4 0 3.96 161.29 108.69 o 11 4 0 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