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_7063135
_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            'C43 H51 Cl N4 O2'
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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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                90
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_computing_cell_refinement       'Bruker Saint'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         74.545
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_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4217
_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       needle
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_exptl_crystal_size_min          0.02
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0974
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2699
_refine_ls_wR_factor_ref         0.2964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5951
_reflns_number_total             7878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00820k3.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7063135--7063138.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063135
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              90894
_shelx_hkl_checksum              8148