From byproducts to NLO-active dyes: catalyst-free transfer hydrogenation in the modular synthesis of merocyanines
Zou, Jie; Pan, Yi; Zhang, Di; Zhang, Jie; Chen, Weilong; Sun, Hongyan; Lau, Kai-Chung; Luo, Jingdong; New Journal of Chemistry 48 (2024) 8578–8588; doi:10.1039/D4NJ00820K

data_7063136
_publ_section_title
;
 From byproducts to NLO-active dyes: catalyst-free transfer hydrogenation
 in the modular synthesis of merocyanines
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8578
_journal_page_last               8588
_journal_paper_doi               10.1039/D4NJ00820K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C40 H44 Cl4 N4 O2'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.5470(10)
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_computing_cell_refinement       'Bruker Saint'
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_diffrn_reflns_av_R_equivalents  0.0888
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  0.7538
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_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            purple
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7731
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_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0857
_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^)+(0.1949P)^2^+0.4700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5471
_reflns_number_total             7731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00820k3.cif
_cod_data_source_block           1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063135--7063138.cif.'
_cod_database_code               7063136
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              80708
_shelx_hkl_checksum              50090