Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.
Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.; Crystal Growth & Design 14 (2014) 6294–6301; doi:10.1021/cg500983s

data_4512321
_publ_section_title
;
 Toward the Understanding of Modulation in Molecular Materials:
 Barluenga's Reagent and its Analogues.
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6294
_journal_page_last               6301
_journal_paper_doi               10.1021/cg500983s
_journal_volume                  14
_journal_year                    2014
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_diffrn_measurement_method       \w
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.23P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2.0\s(I)
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_oxford_refine_ls_scale          8.2(3)
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_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 043yk14
_cod_data_source_file            cg500983s_si_002.cif
_cod_data_source_block           BrPy2PF6-300K
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

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 

 Adding full bibliography for 4512310--4512328.cif.
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_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C10 H10 Br1 F6 N2 P1'
_cod_database_code               4512321