#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/41/2224196.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_2224196_Fobs loop_ _publ_author_name 'G\"unther, Christiane' 'G\"orls, Helmar' 'Stachel, D\"orte' _publ_section_title ; Copper(II) hydrogenphosphate, CuHPO~4~ ; _journal_coeditor_code FI2089 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i85 _journal_volume 65 _journal_year 2009 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-P 3*' _symmetry_space_group_name_H-M 'R -3 :R' _cell_angle_alpha 114.678 _cell_angle_beta 114.678 _cell_angle_gamma 114.678 _cell_length_a 9.5145 _cell_length_b 9.5145 _cell_length_c 9.5145 _exptl_crystal_F_000 462.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file fi2089Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r3 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' '-x, -y, -z' '-z, -x, -y' '-y, -z, -x' 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 0 1 545.33 530.07 13.95 o -1 1 1 176.06 190.32 7.26 o 0 1 1 497.35 479.67 11.03 o 1 1 1 2144.62 1707.60 48.82 o -2 -1 2 205.53 248.91 6.20 o -1 -1 2 847.59 848.57 19.05 o 0 -1 2 8136.87 7937.29 111.52 o 1 -1 2 17437.18 16686.52 205.52 o -2 0 2 313.67 280.33 11.38 o -1 0 2 1489.34 1406.55 20.93 o 0 0 2 3072.98 3083.36 41.86 o 1 0 2 50.31 74.04 7.61 o -2 1 2 68.05 65.04 5.37 o -1 1 2 297.84 245.37 6.21 o 0 1 2 4922.00 4560.56 63.44 o 1 1 2 650.77 716.91 19.06 o -2 2 2 9683.07 9448.16 116.39 o -1 2 2 5379.44 5210.43 80.14 o 0 2 2 2791.09 2895.76 56.06 o 1 2 2 1153.71 1180.88 28.04 o 2 2 2 1295.43 1317.92 61.34 o -3 -2 3 17156.64 17530.51 254.91 o -2 -2 3 1771.66 1656.23 30.28 o -1 -2 3 8014.71 7808.03 106.29 o 0 -2 3 35882.36 35512.76 1104.08 o 1 -2 3 2473.60 2518.09 36.49 o 2 -2 3 407.64 389.42 11.79 o -3 -1 3 719.25 815.87 16.77 o -2 -1 3 1571.34 1623.82 25.79 o -1 -1 3 5896.12 5609.19 115.37 o 0 -1 3 13.17 27.66 4.84 o 1 -1 3 5300.74 5385.31 73.22 o 2 -1 3 27.92 42.72 6.24 o -3 0 3 31.27 35.15 3.86 o -2 0 3 2982.25 2714.91 41.40 o -1 0 3 444.82 555.32 20.38 o 0 0 3 2135.68 2212.78 31.58 o 1 0 3 3406.62 3377.46 51.41 o 2 0 3 13609.27 13732.09 183.82 o -3 1 3 6296.44 6235.00 78.86 o -2 1 3 6787.13 6326.17 106.38 o -1 1 3 449.61 413.64 11.41 o 0 1 3 4960.75 5005.13 78.90 o 1 1 3 1047.26 1102.02 26.53 o 2 1 3 33.30 27.64 10.12 o -3 2 3 1956.16 1968.26 33.45 o -2 2 3 394.75 374.78 12.41 o -1 2 3 1163.97 1206.52 23.97 o 0 2 3 494.11 486.13 18.68 o 1 2 3 2209.92 2193.07 43.57 o 2 2 3 11.03 19.63 16.17 o -3 3 3 183.14 173.00 10.79 o -2 3 3 290.92 269.67 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