Novel intramolecular π-π-interaction in a BODIPY system by oxidation of a single selenium center: geometrical stamping and spectroscopic and spectrometric distinctions.
Kim, Youngsam; Jun, Taehong; Mulay, Sandip V.; Manjare, Sudesh T.; Kwak, Jinseong; Lee, Yunho; Churchill, David G.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4111–4117; doi:10.1039/c7dt00555e

data_7042308
_publ_section_title
;
 Novel intramolecular \p-\p-interaction in a BODIPY system by oxidation of
 a single selenium center: geometrical stamping and spectroscopic and
 spectrometric distinctions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4111
_journal_page_last               4117
_journal_paper_doi               10.1039/c7dt00555e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C23 H20 B Br F2 N2 O S Se'
_chemical_formula_sum            'C23 H20 B Br F2 N2 O S Se'
_chemical_formula_weight         580.15
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_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.4778(14)
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_cell_volume                     1146.72(6)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         2.75
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.5287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0989
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_cod_data_source_file            c7dt00555e2.cif
_cod_data_source_block           n0095b-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042308.cif.
;
_cod_original_cell_volume        1146.72(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7042308