Versatile synthesis of α-fused BODIPY displaying intense absorption in the NIR region and high electron affinity
Huaulmé, Quentin; Sutter, Alexandra; Fall, Sadiara; Jacquemin, Denis; Lévêque, Patrick; Retailleau, Pascal; Ulrich, Gilles; Leclerc, Nicolas; Journal of Materials Chemistry C 6 (2018) 9925–; doi:10.1039/C8TC03138J

data_7237452
_publ_section_title
;
 Versatile synthesis of \a-fused BODIPY displaying intense absorption in
 the NIR region and high electron affinity
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9925
_journal_paper_doi               10.1039/C8TC03138J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C56 H65 B F2 N2 S4'
_chemical_formula_sum            'C56 H65 B F2 N2 S4'
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_audit_update_record
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2018-02-15 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                86.049(5)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
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_computing_data_collection
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CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device
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AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku Pilatus 200K
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_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_source                   'Rigaku MicroMax003_Mo'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.5916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9772
_reflns_number_total             11101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03138j2.cif
_cod_data_source_block           compound_6betaalpha
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_database_code               7237452
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              93670
_shelx_hkl_checksum              25226