#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180800 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013116.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_2013116_Fobs loop_ _publ_author_name 'McKee, Vickie' 'Morgan, Grace G.' _publ_section_title ; A perchlorate salt of an octaprotonated cryptand ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o150 _journal_page_last o152 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.258 _cell_angle_beta 76.394 _cell_angle_gamma 65.092 _cell_length_a 12.9265 _cell_length_b 13.6798 _cell_length_c 18.5310 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8737 _cod_data_source_file bm1519Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R3PCLO4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.83 _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, -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 0 274.97 413.90 12.64 o 3 0 0 80519.19 76181.50 109.84 o 4 0 0 1408.61 1474.79 24.60 o 5 0 0 8353.08 8583.66 51.57 o 6 0 0 1087.74 1279.03 30.53 o 7 0 0 20.51 10.77 25.02 o 8 0 0 1346.70 1436.36 38.76 o 9 0 0 6.58 54.20 32.91 o 10 0 0 2815.56 2711.41 56.06 o 11 0 0 3.83 79.81 34.35 o 12 0 0 37.92 16.03 39.02 o 13 0 0 8.27 33.67 39.52 o -12 1 0 0.75 -32.40 41.64 o -11 1 0 173.89 190.33 38.00 o -10 1 0 1465.23 1324.49 46.65 o -9 1 0 115.53 118.74 36.56 o -8 1 0 3736.68 3627.85 52.42 o -7 1 0 50.71 24.60 27.65 o -6 1 0 236.35 215.69 23.92 o -5 1 0 11.60 -1.27 20.86 o -4 1 0 219.55 194.91 18.66 o -3 1 0 2256.15 2176.56 26.89 o -2 1 0 1516.05 1529.75 21.46 o -1 1 0 118.63 102.12 9.16 o 2 1 0 231.04 297.28 10.77 o 3 1 0 6456.10 6845.35 34.86 o 4 1 0 3717.94 3824.79 31.72 o 5 1 0 9335.19 8893.16 50.04 o 6 1 0 2475.43 2103.87 32.48 o 7 1 0 54.34 50.80 23.75 o 8 1 0 16039.37 16365.39 90.24 o 9 1 0 11832.85 11920.25 83.88 o 10 1 0 5286.24 5194.07 67.51 o 11 1 0 11099.18 10580.75 92.28 o 12 1 0 739.16 643.16 43.85 o 13 1 0 417.04 419.16 44.02 o -12 2 0 2552.82 2528.03 63.61 o -11 2 0 1.21 -15.69 39.02 o -10 2 0 2016.97 2014.47 51.65 o -9 2 0 4096.17 4008.08 61.75 o -8 2 0 3908.83 3813.34 57.51 o -7 2 0 3388.50 3493.84 49.87 o -6 2 0 1247.13 1316.18 33.25 o -5 2 0 18.94 112.72 22.56 o -4 2 0 970.53 1022.38 25.70 o -3 2 0 7692.91 7713.62 45.21 o -2 2 0 10438.54 11025.27 47.50 o -1 2 0 81.53 134.43 14.50 o 0 2 0 13792.08 14978.37 322.13 o 1 2 0 141.65 163.19 9.41 o 2 2 0 2607.91 2621.50 19.34 o 3 2 0 38139.62 38759.52 74.38 o 4 2 0 4544.27 4549.55 33.67 o 5 2 0 21.52 -3.39 17.64 o 6 2 0 34.23 11.79 20.86 o 7 2 0 3483.09 3525.90 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