N-Hydroxy – N-oxide photoinduced tautomerization and excitation wavelength dependent luminescence of ESIPT-capable zinc(II) complexes with a rationally designed 1-hydroxy-2,4-di(pyridin-2-yl)-1H-imidazole ESIPT-ligand
Shekhovtsov, Nikita; Vinogradova, Katerina A.; Vorob'eva, Sofia; Berezin, Alexey Sergeevich; Plyusnin, Victor F.; Naumov, Dmitry Y.; Pervukhina, Natalie V.; Nikolaenkova, Elena B.; Tikhonov, Alexsei Ya.; Bushuev, Mark B.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01232D

data_7710405
_publ_section_title
;
 N-Hydroxy -- N-oxide photoinduced tautomerization and excitation
 wavelength dependent luminescence of ESIPT-capable zinc(II) complexes
 with a rationally designed 1-hydroxy-2,4-di(pyridin-2-yl)-1H-imidazole
 ESIPT-ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01232D
_journal_year                    2022
_chemical_formula_moiety         'C14 H12 Br2 N4 O Zn'
_chemical_formula_sum            'C14 H12 Br2 N4 O Zn'
_chemical_formula_weight         477.47
_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-2017/1
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.484(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6350(3)
_cell_length_b                   7.9633(3)
_cell_length_c                   16.9065(5)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.41
_cell_volume                     1565.91(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.410
_exptl_absorpt_coefficient_mu    6.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5959
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0199P)^2^+4.6312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2700
_reflns_number_total             3079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01232d2.cif
_cod_data_source_block           mbb_274
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710405
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.286
_shelx_estimated_absorpt_t_max   0.617
_shelx_res_checksum              61756
_shelx_hkl_checksum              75621