#------------------------------------------------------------------------------ #$Date: 2017-07-29 08:50:03 +0300 (Sat, 29 Jul 2017) $ #$Revision: 199400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108131.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_2108131 _cell_angle_alpha 90.000 _cell_angle_beta 94.491 _cell_angle_gamma 90.000 _cell_length_a 4.7811 _cell_length_b 5.7441 _cell_length_c 25.3532 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7992 _cod_data_source_file lc50882sup3.hkl _cod_data_source_block 2 _shelx_title ' last in P21/n #14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.64 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 92.54 93.25 20.03 o 4 0 0 135.70 99.18 22.31 o 1 1 0 229.90 228.48 10.73 o 2 1 0 2.16 9.17 3.77 o 3 1 0 5.36 -0.48 5.58 o 4 1 0 152.68 140.50 17.56 o 5 1 0 161.79 198.25 34.40 o 0 2 0 285.50 289.61 17.65 o 1 2 0 287.86 309.87 15.03 o 2 2 0 60.23 67.37 8.51 o 3 2 0 35.93 38.61 8.72 o 4 2 0 389.86 790.83 80.18 o 5 2 0 124.07 112.62 27.07 o 1 3 0 92.57 70.77 9.48 o 2 3 0 139.79 159.79 19.15 o 3 3 0 238.99 353.88 38.45 o 4 3 0 589.99 589.90 92.25 o 5 3 0 0.01 24.78 19.42 o 0 4 0 1365.92 1300.88 102.28 o 1 4 0 45.70 55.18 10.09 o 2 4 0 127.49 159.65 24.74 o 3 4 0 206.90 305.59 38.72 o 4 4 0 36.26 29.56 15.15 o 1 5 0 986.08 925.07 47.00 o 2 5 0 188.41 172.67 24.90 o 3 5 0 52.84 87.87 22.11 o 4 5 0 0.07 -10.65 10.65 o 0 6 0 413.22 424.80 70.97 o 1 6 0 22.04 35.35 17.07 o 2 6 0 30.37 29.32 15.44 o 3 6 0 32.06 19.53 16.63 o 1 7 0 9.59 9.96 13.17 o -5 0 1 92.27 114.94 49.04 o -3 0 1 1035.44 1038.33 62.38 o -1 0 1 1054.07 1068.70 31.58 o 1 0 1 2906.23 2623.03 80.41 o 3 0 1 1241.93 1433.62 116.64 o 5 0 1 76.23 66.90 39.41 o -5 1 1 122.67 122.48 27.30 o -4 1 1 2.05 -2.83 2.83 o -3 1 1 158.58 124.99 28.27 o -2 1 1 234.38 240.53 16.31 o -1 1 1 277.88 242.43 20.48 o 0 1 1 3389.47 3309.99 73.63 o 1 1 1 417.94 433.29 23.51 o 2 1 1 54.75 56.36 9.01 o 3 1 1 518.34 504.89 53.47 o 4 1 1 17.75 17.66 9.72 o 5 1 1 1.66 32.82 38.26 o -5 2 1 2.06 10.07 12.76 o -4 2 1 1144.82 1052.51 91.31 o -3 2 1 65.28 38.26 11.40 o -2 2 1 117.28 94.30 9.92 o -1 2 1 211.00 236.30 12.78 o 0 2 1 2637.14 2446.95 37.56 o 1 2 1 122.41 170.56 11.41 o 2 2 1 1713.26 1950.51 101.15 o 3 2 1 101.45 100.32 13.08 o 4 2 1 285.65 293.85 41.77 o 5 2 1 26.98 -0.94 18.48 o -5 3 1 203.69 136.80 111.84 o -4 3 1 111.47 76.60 29.52 o -3 3 1 510.31 569.53 47.26 o -2 3 1 109.44 90.77 17.32 o -1 3 1 73.43 52.18 9.98 o 0 3 1 192.56 169.86 13.20 o 1 3 1 3414.97 3439.30 71.19 o 2 3 1 22.25 34.08 11.08 o 3 3 1 348.12 423.25 30.90 o 4 3 1 131.41 298.82 45.35 o 5 3 1 64.00 76.95 24.96 o -4 4 1 78.47 83.94 28.45 o -3 4 1 199.01 196.33 37.15 o -2 4 1 71.77 79.96 31.83 o -1 4 1 1.21 -0.14 4.67 o 0 4 1 74.54 70.87 22.84 o 1 4 1 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