#------------------------------------------------------------------------------ #$Date: 2024-01-20 04:46:00 +0200 (Sat, 20 Jan 2024) $ #$Revision: 289170 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/07/2300729.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_2300729 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.9774 _cell_length_b 10.7746 _cell_length_c 31.2387 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7956 _cod_data_source_file ei5098gammasup4.hkl _cod_data_source_block gamma _shelx_title ' exp_1157_auto_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.24 _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 13641.97 14036.44 199.25 o 4 0 0 15.91 14.15 18.78 o 1 1 0 5234.05 5941.67 48.42 o 2 1 0 35.65 32.09 5.27 o 3 1 0 211.71 211.86 13.35 o 4 1 0 41.54 106.87 21.60 o 0 2 0 34254.69 32564.93 390.99 o 1 2 0 80224.27 82272.10 697.12 o 2 2 0 1099.20 1256.90 16.18 o 3 2 0 503.27 447.29 20.92 o 4 2 0 571.24 670.25 34.14 o 1 3 0 279.96 334.73 8.80 o 2 3 0 2006.16 1815.26 24.06 o 3 3 0 7.73 64.56 9.95 o 4 3 0 368.87 380.07 37.84 o 0 4 0 22981.42 21675.43 208.77 o 1 4 0 3754.26 4212.18 56.13 o 2 4 0 1242.55 1057.16 23.23 o 3 4 0 149.49 265.59 35.74 o 4 4 0 376.96 377.48 16.70 o 1 5 0 1031.36 984.00 18.40 o 2 5 0 1585.61 1583.44 27.19 o 3 5 0 3530.30 3467.99 180.59 o 4 5 0 1865.21 2052.84 58.75 o 0 6 0 2.43 44.39 7.13 o 1 6 0 1705.61 1723.39 40.25 o 2 6 0 110.87 209.98 11.59 o 3 6 0 242.95 209.23 12.09 o 4 6 0 405.93 518.39 17.91 o 1 7 0 2321.19 2370.20 32.90 o 2 7 0 430.71 490.23 15.21 o 3 7 0 3828.85 4050.51 62.70 o 4 7 0 2.62 33.34 7.88 o 0 8 0 414.20 521.33 18.07 o 1 8 0 140.90 234.76 11.62 o 2 8 0 21.95 43.49 10.48 o 3 8 0 576.86 683.59 20.37 o 1 9 0 267.04 254.48 14.69 o 2 9 0 1281.27 1423.30 29.44 o 3 9 0 4.27 7.32 8.13 o 0 10 0 368.59 534.66 50.82 o 1 10 0 527.96 662.76 21.26 o 2 10 0 734.12 759.60 28.51 o 3 10 0 346.25 423.86 19.56 o 1 11 0 87.55 106.22 19.59 o 2 11 0 31.99 38.33 10.55 o 0 12 0 705.21 781.20 36.34 o 1 12 0 1589.21 1476.53 47.97 o 2 12 0 24.21 68.61 18.24 o 1 13 0 221.10 216.75 21.29 o 1 0 1 2545.74 2426.24 58.86 o 2 0 1 2184.48 2283.25 27.72 o 3 0 1 3863.01 4113.65 65.49 o 4 0 1 5.18 12.65 13.46 o -4 1 1 1852.03 2078.59 64.14 o -3 1 1 1865.93 1928.63 31.85 o -2 1 1 6612.54 6512.37 69.13 o -1 1 1 24795.83 25491.78 206.54 o 0 1 1 739.42 667.98 14.30 o 1 1 1 25283.32 26124.66 213.30 o 2 1 1 6440.18 6403.67 64.31 o 3 1 1 1923.82 2006.22 38.95 o 4 1 1 1860.18 2033.86 62.89 o -4 2 1 3184.34 3508.86 155.08 o -3 2 1 568.80 544.73 18.22 o -2 2 1 3751.64 3837.62 39.63 o -1 2 1 16795.78 17558.57 151.07 o 0 2 1 2636.21 2339.19 19.99 o 1 2 1 17409.09 18234.05 175.81 o 2 2 1 3433.21 3541.95 36.18 o 3 2 1 547.51 548.15 21.92 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