The development of a robust folded scaffold as a fluorescent material using butylidine-linked pyridazinone-based systems via aromatic π⋯π stacking interactions
Yadav, Priyanka; Verma, Abhineet; Sharma, Vishal Prasad; Singh, Rashmi; Yadav, Tarun; Kumar, Ranjeet; Pal, Shiv; Gupta, Hariom; Saha, Satyen; Tewari, Ashish K.; New Journal of Chemistry 46 (2022) 5830–5838; doi:10.1039/D2NJ00083K

data_7061317
_publ_section_title
;
 The development of a robust folded scaffold as a fluorescent material
 using butylidine-linked pyridazinone-based systems via aromatic
 \p&#x22EF;\p stacking interactions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5830
_journal_page_last               5838
_journal_paper_doi               10.1039/D2NJ00083K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C38 H26 N6 O2'
_chemical_formula_sum            'C38 H26 N6 O2'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-03-19 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.246
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_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R.,Sheldrick G.M. & Stalke D., J. Apples. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'PALE - YELLOW'
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_exptl_crystal_description       BLOCK
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_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3840
_reflns_number_total             5622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00083k2.cif
_cod_data_source_block           shelx
_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 7061317--7061318.cif.
;
_cod_database_code               7061317
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              91576