#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018955.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_2018955_Fobs loop_ _publ_author_name 'Arderne, Charmaine' _publ_section_title ; Pentane-1,5-diaminium dibromide ; _journal_coeditor_code FN3129 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 526 _journal_page_last 528 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.310 _cell_angle_gamma 90.000 _cell_length_a 4.5971 _cell_length_b 15.4607 _cell_length_c 41.3893 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file fn3129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C5N2BRMON in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 547.11 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 54205.91 62159.98 417.79 o 2 0 0 107966.14 110683.53 534.96 o 3 0 0 8848.13 8737.80 251.48 o 4 0 0 40.29 -1.45 212.72 o 5 0 0 4771.68 4820.22 478.32 o 1 1 0 697.58 838.97 38.44 o 2 1 0 19625.44 19920.65 132.50 o 3 1 0 6988.79 6842.52 134.86 o 4 1 0 3155.24 3306.31 200.35 o 5 1 0 404.20 569.86 314.43 o 1 2 0 15821.13 16815.53 125.35 o 2 2 0 43297.61 43728.25 422.76 o 3 2 0 54843.09 55319.46 362.78 o 4 2 0 23419.73 24285.31 368.12 o 5 2 0 3134.22 3026.58 280.56 o 1 3 0 349.86 416.25 55.58 o 2 3 0 6700.74 6994.73 125.79 o 3 3 0 4559.97 4599.23 142.95 o 4 3 0 74.76 142.66 169.75 o 5 3 0 467.81 507.93 275.77 o 0 4 0 41443.74 38597.52 2097.59 o 1 4 0 324.82 267.33 62.25 o 2 4 0 9925.67 10326.35 153.55 o 3 4 0 2552.51 2501.25 131.61 o 4 4 0 297.68 252.52 178.75 o 5 4 0 1842.33 1497.23 293.98 o 1 5 0 457.86 515.81 68.88 o 2 5 0 257.25 252.78 75.87 o 3 5 0 2800.75 2941.95 139.68 o 4 5 0 3757.01 3578.67 219.32 o 5 5 0 1326.89 1166.22 303.61 o 0 6 0 15.37 -90.91 170.27 o 1 6 0 424.85 442.35 91.41 o 2 6 0 312.56 330.25 93.10 o 3 6 0 2893.18 2965.37 149.49 o 4 6 0 1413.41 1454.67 212.51 o 5 6 0 3921.02 3957.40 338.32 o 1 7 0 5938.29 5383.66 114.24 o 2 7 0 24395.23 24716.50 260.50 o 3 7 0 1666.01 1449.38 142.77 o 4 7 0 25.99 31.52 189.36 o 5 7 0 11.27 -41.83 386.45 o 0 8 0 12783.57 13233.60 825.93 o 1 8 0 2728.76 2342.01 122.95 o 2 8 0 11562.56 11338.88 204.85 o 3 8 0 733.23 650.99 149.62 o 4 8 0 2981.86 3373.99 228.25 o 5 8 0 481.84 473.77 414.39 o 1 9 0 7995.25 7846.33 204.82 o 2 9 0 2445.03 2366.23 146.07 o 3 9 0 36.88 60.52 157.66 o 4 9 0 3050.43 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2964.36 813.62 o 1 17 0 1332.27 1378.71 660.33 o 2 17 0 2204.90 2468.64 796.06 o 1 18 0 3451.05 4030.75 824.46 o 2 18 0 1595.52 2586.81 943.34 o 1 19 0 1130.35 797.44 839.72 o -5 1 1 3215.02 3351.43 339.24 o -4 1 1 1856.43 1550.36 184.44 o -3 1 1 5303.63 5242.06 122.74 o -2 1 1 14895.73 14887.62 136.26 o -1 1 1 704.21 587.49 41.28 o 1 1 1 1526.14 1671.56 43.69 o 2 1 1 2402.05 2328.51 60.80 o 3 1 1 21344.46 21699.26 208.00 o 4 1 1 40121.29 41296.96 602.35 o 5 1 1 6575.09 6533.08 298.23 o -5 2 1 323.09 392.89 254.46 o -4 2 1 1572.40 1480.77 190.52 o -3 2 1 11588.06 11732.80 186.91 o -2 2 1 6442.61 6562.33 117.84 o -1 2 1 19543.58 20398.15 138.30 o 1 2 1 84447.95 89556.90 275.69 o 2 2 1 52837.81 53468.83 289.26 o 3 2 1 5111.42 4965.69 138.56 o 4 2 1 429.26 467.54 185.27 o 5 2 1 80.25 181.50 247.10 o -5 3 1 8205.12 8101.83 505.94 o -4 3 1 15722.43 15693.74 315.00 o -3 3 1 5375.69 5422.18 148.22 o -2 3 1 384.83 387.37 81.60 o -1 3 1 10468.99 10587.04 113.63 o 0 3 1 6875.32 7136.17 132.51 o 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