#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017216.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_2017216_Fobs loop_ _publ_author_name 'Melgarejo, Doris Y.' 'Chiarella, Gina M.' 'Fackler, Jr, John P.' _publ_section_title ; A monomeric gold(I) carbanion complex with an uncoordinated thioether: [2-(methylsulfanyl)phenyl](triphenylphosphine)gold(I) ; _journal_coeditor_code FA3184 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m299 _journal_page_last m301 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9859 _cell_length_b 15.5534 _cell_length_c 20.0597 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7841 _[local]_cod_data_source_file fa3184Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d33-19q in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 344.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 118537.52 115909.01 7998.47 o 4 0 0 16688.36 18764.00 1043.24 o 6 0 0 4513.61 4886.13 215.82 o 8 0 0 11.78 -2.16 111.22 o 1 1 0 64284.23 67769.91 3644.65 o 2 1 0 5210.44 4955.61 230.64 o 3 1 0 40440.97 41651.26 2951.20 o 4 1 0 2658.06 2409.38 82.16 o 5 1 0 16780.02 18399.81 689.76 o 6 1 0 1340.76 1536.66 104.58 o 7 1 0 170.00 163.21 75.31 o 8 1 0 1467.54 1735.21 158.95 o 0 2 0 80603.31 87350.42 5214.22 o 1 2 0 709.14 707.30 27.97 o 2 2 0 26112.49 25544.52 1560.26 o 3 2 0 5558.06 4567.90 309.23 o 4 2 0 18491.26 20252.83 1292.69 o 5 2 0 12518.15 12355.35 539.53 o 6 2 0 2937.86 2975.39 192.66 o 7 2 0 3536.69 3609.02 243.61 o 8 2 0 132.96 23.86 76.36 o 1 3 0 563.57 830.96 38.82 o 2 3 0 225.61 121.01 19.63 o 3 3 0 6132.81 6340.46 283.33 o 4 3 0 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