X-ray Snapshot Observation of Palladium-Mediated Aromatic Bromination in a Porous Complex.
Ikemoto, Koki; Inokuma, Yasuhide; Rissanen, Kari; Fujita, Makoto; Journal of the American Chemical Society 136 (2014) 6892–6895; doi:10.1021/ja502996h

data_4121766
_publ_section_title
;
 X-ray Snapshot Observation of Palladium-Mediated Aromatic Bromination in
 a Porous Complex.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6892
_journal_page_last               6895
_journal_paper_doi               10.1021/ja502996h
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C60.1 H41.53 I6 N14.07 O3.23 Pd S1.8 Zn3'
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;
 ?
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Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            yellow
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_exptl_crystal_size_max          0.130
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_refine_diff_density_rms         0.208
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_refine_ls_number_reflns         15455
_refine_ls_number_restraints     13
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_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.003
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1161P)^2^+115.6464P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;Adding full bibliography for 4121766--4121769.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        17454.1(4)
_cod_original_formula_sum        'C60.10 H41.53 I6 N14.07 O3.23 Pd S1.80 Zn3'
_cod_database_code               4121766
_shelxl_version_number           2012-9
_shelx_res_checksum              86434
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