Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations
Yin, Xiuping; Li, Xinxing; Li, Xuyi; Biczysko, Malgorzata; Zhu, Shourong; Xu, Jiaqiang; Bai, Yue-Ling; Chemical Science 14 (2023) 7016–7025; doi:10.1039/D3SC02051G

data_1569321
_publ_section_title
;
 Isomerization-induced fluorescence enhancement of two new viologen
 derivatives: mechanism insight and DFT calculations
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              7016
_journal_page_last               7025
_journal_paper_doi               10.1039/D3SC02051G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C36 H28 N2 O2, 2(Br)'
_chemical_formula_sum            'C36 H28 Br2 N2 O2'
_chemical_formula_weight         680.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   14.4466(3)
_cell_length_b                   18.0374(3)
_cell_length_c                   17.9239(3)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.601
_cell_measurement_theta_min      3.437
_cell_volume                     4613.31(15)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.654
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10569
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+9.3393P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8145
_reflns_number_total             10569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02051g2.cif
_cod_data_source_block           mjl17073_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569321
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.707
_shelxl_version_number           2013-2
_shelx_res_checksum              81091
_shelx_fab_checksum              1792