Effect of Substituents on the Bond Strength of Air-Stable Dicyanomethyl Radical Thermochromes.
Peterson, Joshua P.; Geraskina, Margarita R.; Zhang, Rui; Winter, Arthur H.; The Journal of organic chemistry 82 (2017) 6497–6501; doi:10.1021/acs.joc.7b01188

data_4032558
_publ_section_title
;
 Effect of Substituents on the Bond Strength of Air-Stable Dicyanomethyl
 Radical Thermochromes.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6497
_journal_page_last               6501
_journal_paper_doi               10.1021/acs.joc.7b01188
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C11 H11 N3'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light green'
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_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                1632
_reflns_number_total             1713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01188_si_002.cif
_cod_data_source_block           Win008
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4032558.cif.
;
_cod_database_code               4032558
_shelx_res_checksum              32129
_shelx_hkl_checksum              49089