#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108076.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_2108076 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 20.4697 _cell_length_b 20.4697 _cell_length_c 9.0166 _exptl_crystal_F_000 1455.00 _reflns_d_resolution_high 0.7975 _cod_data_source_file ps50561S_200Ksup11.hkl _cod_data_source_block 1S_200K _shelx_title ' Br2Py_Co_200K_0m in P-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.99 _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 72785.94 34050.23 5.91 o -1 2 0 1008.23 2256.02 311.65 o 0 2 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6087.61 503.82 o -1 8 0 1061.60 1426.44 248.28 o 0 8 0 10205.52 10739.96 661.24 o -8 9 0 12500.31 11312.43 631.54 o -7 9 0 6429.67 8115.40 548.74 o -6 9 0 3149.03 3553.89 255.29 o -5 9 0 10128.98 10757.15 498.19 o -4 9 0 197.23 192.64 94.37 o -3 9 0 1191.27 829.78 177.89 o -2 9 0 814.28 964.04 184.60 o -1 9 0 4354.43 4875.32 322.72 o 0 9 0 168.26 134.93 76.66 o -9 10 0 7947.97 7914.68 553.81 o -8 10 0 16487.51 17001.42 834.27 o -7 10 0 17912.41 17080.00 816.28 o -6 10 0 144.12 175.79 85.56 o -5 10 0 3392.65 3133.10 291.12 o -4 10 0 8253.56 8690.13 592.13 o -3 10 0 23676.15 23656.19 1229.81 o -2 10 0 14.51 4.71 61.99 o -1 10 0 11168.28 11743.25 720.54 o 0 10 0 10.27 31.18 74.87 o -10 11 0 3683.66 4423.19 331.52 o -9 11 0 7413.77 8654.39 472.24 o -8 11 0 9.19 19.34 69.48 o -7 11 0 18116.83 19010.16 1062.23 o -6 11 0 3522.11 3943.42 281.23 o -5 11 0 11744.23 11500.03 665.09 o -4 11 0 3838.36 3896.42 650.86 o -3 11 0 1397.46 1579.64 174.70 o -2 11 0 2304.37 2155.11 232.94 o -1 11 0 2771.24 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203.00 o -9 18 0 142.06 193.35 234.10 o -8 18 0 3482.74 3519.24 432.44 o -7 18 0 1077.27 1264.53 273.06 o -6 18 0 6058.62 6537.37 543.39 o -5 18 0 1790.96 2180.17 999.64 o -4 18 0 154.26 130.37 181.41 o -3 18 0 318.39 195.37 194.68 o -2 18 0 5796.22 5652.76 641.41 o -1 18 0 1680.77 2463.57 386.27 o 0 18 0 301.48 702.97 299.67 o -18 19 0 70.89 62.23 198.97 o -17 19 0 908.39 846.53 277.42 o -16 19 0 144.93 131.60 213.95 o -15 19 0 1689.56 2217.38 771.25 o -14 19 0 450.92 780.10 288.12 o -13 19 0 1131.59 1308.64 379.26 o -12 19 0 316.84 249.10 177.31 o -11 19 0 776.45 1167.75 261.50 o -10 19 0 137.41 190.11 194.08 o -9 19 0 459.22 556.28 470.75 o -8 19 0 613.18 546.91 222.07 o -7 19 0 1250.96 1296.48 287.33 o -6 19 0 765.52 474.66 267.85 o -5 19 0 270.34 221.09 210.34 o -4 19 0 73.77 169.69 208.38 o -3 19 0 264.70 532.22 232.29 o -2 19 0 1279.81 1093.94 305.39 o -1 19 0 579.85 529.49 273.07 o 0 19 0 174.75 640.03 261.12 o -19 20 0 314.92 399.56 252.78 o -18 20 0 1786.81 1651.28 484.01 o 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