Tuning ESIPT-coupled luminescence by expanding π-conjugation of a proton acceptor moiety in ESIPT-capable zinc(II) complexes with 1-hydroxy-1H-imidazole-based ligands
Shekhovtsov, Nikita; Nikolaenkova, Elena B.; Berezin, Alexey Sergeevich; Plyusnin, Victor F.; Vinogradova, Katerina A.; Naumov, Dmitry Y.; Pervukhina, Natalie V.; Tikhonov, Alexsei Ya.; Bushuev, Mark B.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02460H

data_7711191
_publ_section_title
;
 Tuning ESIPT-coupled luminescence by expanding \p-conjugation of a proton
 acceptor moiety in ESIPT-capable zinc(II) complexes with
 1-hydroxy-1H-imidazole-based ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02460H
_journal_year                    2022
_chemical_formula_moiety         'C18 H14 N4 O'
_chemical_formula_sum            'C18 H14 N4 O'
_chemical_formula_weight         302.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.800(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6436(8)
_cell_length_b                   3.8107(3)
_cell_length_c                   29.1720(19)
_cell_measurement_reflns_used    2063
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      3.22
_cell_volume                     1405.40(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3 V2018.7-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7042
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.706
_diffrn_reflns_theta_min         2.661
_diffrn_source_type              'Incoatec ImS 3.0'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6104
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0779P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1964
_reflns_number_total             2647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02460h2.cif
_cod_data_source_block           mbb_331a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711191
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              19898
_shelx_hkl_checksum              3626