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_4030978
_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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_cell_angle_gamma                90
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_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
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_diffrn_measurement_method       \w
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_diffrn_reflns_limit_k_min       -20
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_diffrn_standards_decay_%        0.00
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_exptl_crystal_colour            yellow
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_refine_ls_shift/su_mean         0.0000246
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 2.81P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2451
_reflns_number_total             2665
_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   0.0340
_oxford_refine_ls_scale          0.7091(18)
_oxford_reflns_number_all        2652
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '_12222014-1'
_cod_data_source_file            jo5b00741_si_001.cif
_cod_data_source_block           New_Global_Publ_Block
_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        'C13 H8 I1 N1 S1'
_cod_database_code               4030978
_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S, U'S 
RIDE C   (   5,X'S) H   (  41,X'S) 
RIDE C   (   4,X'S) H   (  51,X'S) 
RIDE C   (   3,X'S) H   (  61,X'S) 
RIDE C   (   2,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   ( 101,X'S) 
RIDE C   (  10,X'S) H   ( 111,X'S) 
RIDE C   (  11,X'S) H   ( 121,X'S) 
RIDE C   (  12,X'S) H   ( 131,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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