Color-tunable arylaminoanthraquinone dyes through hydrogen-bond-assisted charge transfer interaction
Takeda, Takashi; Kasahara, Yotaro; Akutagawa, Tomoyuki; RSC Advances 11 (2021) 24217–24231; doi:10.1039/D1RA03985G

data_7243190
_publ_section_title
;
 Color-tunable arylaminoanthraquinone dyes through hydrogen-bond-assisted
 charge transfer interaction
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              24217
_journal_page_last               24231
_journal_paper_doi               10.1039/D1RA03985G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C42 H48 N6 O6 S2'
_chemical_formula_sum            'C42 H48 N6 O6 S2'
_chemical_formula_weight         797.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-02-17 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.972(8)
_cell_angle_beta                 104.609(7)
_cell_angle_gamma                106.675(8)
_cell_formula_units_Z            2
_cell_length_a                   10.2153(8)
_cell_length_b                   14.5679(11)
_cell_length_c                   16.0551(12)
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.12
_cell_volume                     2019.1(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22189
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4037
_reflns_number_total             7246
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ra03985g2.cif
_cod_data_source_block           210211_exp68_TT9_70
_cod_original_cell_volume        2019.1(3)
_cod_database_code               7243190
_shelx_res_checksum              44726