#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108073.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_2108073 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 20.1281 _cell_length_b 20.1281 _cell_length_c 8.9942 _exptl_crystal_F_000 1437.00 _reflns_d_resolution_high 0.6999 _cod_data_source_file ps50561S_100Ksup8.hkl _cod_data_source_block 1S_100K _shelx_title ' Br2PyCo_100K_0m in P-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 405.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -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 0 1 0 75829.39 27299.39 604.25 o -2 3 0 428.96 272.44 11.91 o -1 3 0 620.50 1007.34 52.84 o 0 3 0 383.23 328.68 24.50 o -3 4 0 38075.55 38323.43 526.92 o -2 4 0 221.35 489.48 24.51 o -1 4 0 42.78 36.30 21.01 o 0 4 0 63806.56 63837.37 839.28 o -4 5 0 35184.15 38826.48 548.59 o -3 5 0 164373.91 168403.39 2031.97 o -2 5 0 180.10 251.09 39.11 o -1 5 0 55427.43 55138.40 835.30 o 0 5 0 52821.71 54945.65 780.61 o -5 6 0 74331.12 74460.62 1070.47 o -4 6 0 2654.90 3042.31 81.82 o -3 6 0 33147.90 34036.97 456.62 o -2 6 0 826.58 1104.74 53.59 o -1 6 0 76024.12 78839.57 1107.97 o 0 6 0 5042.18 5794.59 124.85 o -6 7 0 16631.49 15821.51 268.57 o -5 7 0 419.45 832.90 54.74 o -4 7 0 51.04 110.39 28.98 o -3 7 0 3019.26 3786.77 101.24 o -2 7 0 2022.14 2645.80 101.91 o -1 7 0 12676.29 12877.26 220.85 o 0 7 0 19.51 82.22 31.34 o -7 8 0 1703.28 1638.33 78.17 o -6 8 0 5163.45 6037.26 142.18 o -5 8 0 14177.23 14591.65 229.88 o -4 8 0 22278.44 22998.69 369.57 o -3 8 0 11752.67 11134.44 191.71 o -2 8 0 3388.68 3452.97 119.13 o -1 8 0 5989.43 6543.74 165.87 o 0 8 0 13227.17 13573.99 269.76 o -8 9 0 7067.41 6770.57 158.44 o -7 9 0 4204.47 4291.05 129.96 o -6 9 0 577.77 426.08 51.81 o -5 9 0 118.92 148.30 39.54 o -4 9 0 13849.36 13518.73 229.93 o -3 9 0 11144.43 10935.93 219.23 o -2 9 0 13588.22 14068.38 259.33 o -1 9 0 15384.46 14954.08 312.74 o 0 9 0 394.62 494.89 65.52 o -9 10 0 18751.44 18863.32 349.72 o -8 10 0 185.09 267.21 58.86 o -7 10 0 34649.60 35752.97 540.51 o -6 10 0 12417.64 12559.32 228.33 o -5 10 0 4194.68 3778.47 126.92 o -4 10 0 1161.12 1393.03 76.64 o -3 10 0 23461.63 22988.12 367.35 o -2 10 0 25539.32 26550.70 460.12 o -1 10 0 8613.39 8245.31 206.72 o 0 10 0 4.81 10.08 36.69 o -10 11 0 5120.78 5484.89 175.18 o -9 11 0 3623.27 3329.58 135.23 o -8 11 0 4981.09 5534.52 145.90 o -7 11 0 5332.44 5972.55 148.83 o -6 11 0 19484.89 19699.16 348.09 o -5 11 0 2539.03 2711.07 121.92 o -4 11 0 28084.28 30474.69 483.98 o -3 11 0 15.21 88.35 38.40 o -2 11 0 8657.06 8906.48 198.55 o -1 11 0 6920.28 7783.93 190.91 o 0 11 0 1955.49 2064.49 112.66 o -11 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