Synthesis and optical properties of phenazinone-based photosensitizers for singlet oxygen generation
Ohira, Kazuki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke; New Journal of Chemistry 47 (2023) 2711–2718; doi:10.1039/D2NJ05322E

data_7062171
_publ_section_title
;
 Synthesis and optical properties of phenazinone-based photosensitizers
 for singlet oxygen generation
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2711
_journal_page_last               2718
_journal_paper_doi               10.1039/D2NJ05322E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C13 H10 N2 O2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2cnwyw
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2022-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 goniometer'
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_diffrn_radiation_monochromator  'multilayered confocal mirror'
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_diffrn_reflns_limit_l_min       -28
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_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.103
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark red'
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_exptl_crystal_description       block
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_refine_ls_number_reflns         2397
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1714
_reflns_number_total             2397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05322e2.cif
_cod_data_source_block           20210623NMe
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062171--7062173.cif.
;
_cod_original_cell_volume        1007.0(4)
_cod_database_code               7062171
_shelx_res_checksum              2318