Substitution Effects of Hypervalent Iodine(III) Reagents in the Diamination of Styrene.
Romero, R Martín; Souto, José A; Muñiz, Kilian; The Journal of organic chemistry 81 (2016) 6118–6122; doi:10.1021/acs.joc.6b01070

data_4036961
_publ_section_title
;
 Substitution Effects of Hypervalent Iodine(III) Reagents in the
 Diamination of Styrene.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6118
_journal_page_last               6122
_journal_paper_doi               10.1021/acs.joc.6b01070
_journal_volume                  81
_journal_year                    2016
_chemical_absolute_configuration ad
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_space_group_name_Hall           'C 2c 2'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0134(4)
_cell_length_b                   14.8591(5)
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_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
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_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+11.4889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                6479
_reflns_number_total             6559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b01070_si_003.cif
_cod_data_source_block           mo_rm5_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               4036961