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_7061318
_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         'C36 H26 N6 O2'
_chemical_formula_sum            'C36 H26 N6 O2'
_chemical_formula_weight         574.63
_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   riding
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-03-19 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
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_cell_volume                     2854.2(15)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_number            24840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
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_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
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_exptl_transmission_factor_min   0.6682
_refine_diff_density_max         0.226
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1194
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_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^)+(0.0269P)^2^+1.2743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3166
_reflns_number_total             5168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00083k2.cif
_cod_data_source_block           shelx_CCDC1
_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_original_cell_volume        2854.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061318
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              5119