Pyridyl-BODIPY dyes: synthesis, optical properties and adsorption on CdSe quantum dots
Martyanova, Elena G.; Martyanov, Timofey P.; Tomilin, Denis N.; Ushakov, Igor A.; Korchagin, Denis V.; Spirin, Maxim G.; Razumov, Vladimir F.; Sobenina, Lyubov N.; Trofimov, Boris A.; New Journal of Chemistry 48 (2024) 15036–15044; doi:10.1039/D4NJ02588A

data_7063400
_publ_section_title
;
 Pyridyl-BODIPY dyes: synthesis, optical properties and adsorption on CdSe
 quantum dots
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15036
_journal_page_last               15044
_journal_paper_doi               10.1039/D4NJ02588A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C21 H13 B F5 N3'
_chemical_formula_weight         413.15
_space_group_crystal_system      monoclinic
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_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   23.4217(7)
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'XP Interactive Molecular Graphic ver.5.1 SHELXTL (BrukerAXS, 2000) & Mercury 4.2(CCDC, 2019)'
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'WinGX publication routines ver.2020.1 (Farrugia, 2020)'
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_computing_structure_solution
'SIR-92 implemented in WinGX ver.2020.1 (Farrugia, 2020)'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_unetI/netI     0.0473
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_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98738
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
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_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.331
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5458
_reflns_number_total             7170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02588a2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7063398--7063401.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063400
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6950
_shelx_hkl_checksum              92854