Preparation and X-ray Structural Study of Dibenziodolium Derivatives.
Postnikov, Pavel S.; Guselnikova, Olga A.; Yusubov, Mekhman S.; Yoshimura, Akira; Nemykin, Victor N.; Zhdankin, Viktor V.; The Journal of organic chemistry 80 (2015) 5783–5788; doi:10.1021/acs.joc.5b00741

data_4030981
_publ_section_related_literature
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_publ_section_title
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 Preparation and X-ray Structural Study of Dibenziodolium Derivatives.
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_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5783
_journal_page_last               5788
_journal_paper_doi               10.1021/acs.joc.5b00741
_journal_volume                  80
_journal_year                    2015
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 2.64P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0913
_refine_ls_wR_factor_gt          0.0887
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_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7043
_reflns_number_total             7976
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0391
_oxford_refine_ls_scale          0.3638(3)
_oxford_reflns_number_all        7946
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '_09302014-1'
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_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4030978--4030981.cif.'
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C14 H8 F6 I1 N1 O4 S2'
_cod_database_code               4030981
_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S, U'S 
RIDE C   (   9,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   (  81,X'S) 
RIDE C   (  12,X'S) H   (  91,X'S) 
RIDE C   (   5,X'S) H   ( 101,X'S) 
RIDE C   (   4,X'S) H   ( 111,X'S) 
RIDE C   (   3,X'S) H   ( 121,X'S) 
RIDE C   (   2,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 161,X'S) 
RIDE C   (  15,X'S) H   ( 171,X'S) 
RIDE C   (  16,X'S) H   ( 181,X'S) 
RIDE C   (  17,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 231,X'S) 
RIDE C   (  22,X'S) H   ( 241,X'S) 
RIDE C   (  23,X'S) H   ( 251,X'S) 
RIDE C   (  24,X'S) H   ( 261,X'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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