#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213600.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_2213600_Fobs loop_ _publ_author_name 'Shi, Yao-Cheng' 'Zhu, Bei-Bei' 'Ng, Seik Weng' _publ_section_title ; [1-(2-Hydroxyethyl)-5-methylpyrazol-3-yl]ferrocenium chloride and [1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]ferrocene cocrystal ; _journal_coeditor_code WN2124 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1385 _journal_page_last m1387 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.050 _cell_angle_beta 79.840 _cell_angle_gamma 68.490 _cell_length_a 9.1610 _cell_length_b 11.3070 _cell_length_c 16.3180 _exptl_crystal_F_000 682.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wn2124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.17 _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 1 0 0 4162.30 5925.66 49.68 o 2 0 0 6901.44 8717.35 85.39 o 3 0 0 4322.67 4988.77 80.14 o 4 0 0 463.40 435.74 29.11 o 5 0 0 254.47 397.28 29.85 o 6 0 0 337.22 360.74 36.13 o 7 0 0 532.05 626.85 50.54 o 8 0 0 33.08 -11.29 28.41 o 9 0 0 8.13 4.35 24.26 o 10 0 0 3.32 20.03 26.52 o -9 1 0 74.72 77.14 26.85 o -8 1 0 280.00 211.84 37.24 o -7 1 0 169.74 238.23 29.44 o -6 1 0 153.54 115.98 26.68 o -5 1 0 20.92 44.21 11.62 o -4 1 0 297.47 309.71 24.80 o -3 1 0 26.75 84.73 12.93 o -2 1 0 7560.30 7582.54 87.77 o -1 1 0 802.32 611.86 21.10 o 0 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