Mono(arylhydrazino)acenaphthenones as a platform for the design of NIR chromophores based on Pd(ii)-BIAN complexes
Bakaev, I. V.; Romashev, N. F.; Komlyagina, V. I.; Samsonenko, D. G.; Gushchin, A. L.; New Journal of Chemistry 47 (2023) 18825–18834; doi:10.1039/D3NJ03832G

data_7062746
_publ_section_title
;
 Mono(arylhydrazino)acenaphthenones as a platform for the design of NIR
 chromophores based on Pd(ii)-BIAN complexes
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18825
_journal_page_last               18834
_journal_paper_doi               10.1039/D3NJ03832G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C55.5 H52 Cl F3 N4 O4 Pd S'
_chemical_formula_weight         1069.92
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   13.4598(3)
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_cell_measurement_temperature    150(2)
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_cell_volume                     5229.5(2)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
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_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
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_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.505
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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            black
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       plate
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9921
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_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1425P)^2^+5.3464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7283
_reflns_number_total             9921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03832g2.cif
_cod_data_source_block           nk48
_cod_depositor_comments
'Adding full bibliography for 7062743--7062746.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062746
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              73912