#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/65/2206521.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_2206521_Fobs loop_ _publ_author_name 'Medina, Iliana' 'Mague, Joel T.' 'Fink, Mark J.' _publ_section_title ; Tetra-\m~3~-iodo-tetrakis[(tri-tert-butylphosphine)copper(I)] ; _journal_coeditor_code OM6250 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1550 _journal_page_last m1552 _journal_volume 61 _journal_year 2005 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.8780 _cell_length_b 13.8780 _cell_length_c 60.2390 _exptl_crystal_F_000 4704.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file om6250Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mjf268 in R-3 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1678.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3-x,2/3-y,2/3-z 1/3+y,2/3-x+y,2/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3-x,1/3-y,1/3-z 2/3+y,1/3-x+y,1/3-z 2/3+x-y,1/3+x,1/3-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 _refln_sint/lambda -1 2 0 363025.38 386574.56 4139.75 o 0.07206 0 3 0 7781.64 4451.86 162.61 o 0.12481 -2 4 0 100074.97 104068.21 956.34 o 0.14411 -4 5 0 126766.43 126518.80 1175.61 o 0.19064 -1 5 0 502937.22 535213.88 4619.03 o 0.19064 -3 6 0 5188.69 4308.14 161.69 o 0.21617 0 6 0 2621847.50 2727028.50 21149.73 o 0.24961 -5 7 0 179019.31 177519.44 1784.81 o 0.25980 -2 7 0 283166.59 279175.06 2630.68 o 0.25980 -7 8 0 208622.78 209968.08 2328.51 o 0.31409 -4 8 0 7453.95 7495.78 205.69 o 0.28823 -1 8 0 357085.66 356231.16 3336.97 o 0.31409 -6 9 0 24913.51 22702.40 468.09 o 0.33020 -3 9 0 2320.73 2275.36 267.37 o 0.33020 0 9 0 9865.46 10136.78 386.54 o 0.37442 -8 10 0 73.03 300.15 190.93 o 0.38129 -5 10 0 110940.61 110336.92 1482.25 o 0.36028 -2 10 0 4377.80 5715.06 436.29 o 0.38129 -10 11 0 44496.30 43412.47 994.50 o 0.43830 -7 11 0 220784.77 213751.33 2767.59 o 0.40119 -4 11 0 76590.96 72717.30 1168.27 o 0.40119 -1 11 0 209583.77 205222.70 2749.01 o 0.43830 -9 12 0 5094.53 6029.29 514.00 o 0.44999 -6 12 0 694354.56 678135.19 7311.83 o 0.43234 -3 12 0 13.22 90.20 262.36 o 0.44999 0 12 0 366285.88 354459.16 4877.88 o 0.49922 -11 13 0 25690.17 24154.92 911.32 o 0.50440 -8 13 0 136285.11 132508.52 2073.29 o 0.47251 -5 13 0 26531.07 23309.50 744.76 o 0.47251 -2 13 0 99097.91 94498.50 1709.36 o 0.50440 -13 14 0 40226.15 39204.30 1239.97 o 0.56278 -10 14 0 134.85 271.91 291.41 o 0.51961 -7 14 0 152341.09 144676.36 2537.59 o 0.50440 -4 14 0 3230.24 4157.74 500.86 o 0.51961 -1 14 0 160486.58 159960.91 2852.82 o 0.56278 -12 15 0 2310.70 2951.09 529.73 o 0.57193 -9 15 0 17104.95 15740.13 673.32 o 0.54401 -6 15 0 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