Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.
Chatterjee, Abhijit; Chatterjee, Joy; Sappati, Subrahmanyam; Tanwar, Riteeka; Ambhore, Madan D.; Arfin, Habibul; Umesh, Rintu M.; Lahiri, Mayurika; Mandal, Pankaj; Hazra, Partha; Chemical science 14 (2023) 13832–13841; doi:10.1039/d3sc04280d

data_1570652
_publ_section_title
;
 Engineering TADF, mechanochromism, and second harmonic up-conversion
 properties in regioisomeric substitution space.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13832
_journal_page_last               13841
_journal_paper_doi               10.1039/d3sc04280d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C56 H40 N6 H2 Cl2'
_chemical_formula_sum            'C57 H42 Cl2 N6'
_chemical_formula_weight         881.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-07 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.771(3)
_cell_length_b                   21.156(7)
_cell_length_c                   22.933(8)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.30
_cell_volume                     4741(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            87524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.265
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1840.0
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 2636 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0670
_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^)+(0.1000P)^2^+0.1918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                7783
_reflns_number_total             12600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04280d3.cif
_cod_data_source_block           mo_abi_0m_a
_cod_database_code               1570652
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              64598