Luminescence of ESIPT-capable zinc(II) complexes with a 1-hydroxy-1H-imidazole-based ligand: exploring the impact of substitution in the proton-donating moiety
Shekhovtsov, Nikita; Nikolaenkova, Elena B.; Vorob'eva, Sofia; Plyusnin, Victor F.; Vinogradova, Katerina A.; Sukhikh, Taisiya; Tikhonov, Alexsei Ya.; Bushuev, Mark B.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01190A

data_7713051
_publ_section_title
;
 Luminescence of ESIPT-capable zinc(II) complexes with a
 1-hydroxy-1H-imidazole-based ligand: exploring the impact of substitution
 in the proton-donating moiety
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01190A
_journal_year                    2023
_chemical_formula_moiety         'C19 H15 Br2 N5 O Zn'
_chemical_formula_sum            'C19 H15 Br2 N5 O Zn'
_chemical_formula_weight         554.55
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8456(2)
_cell_length_b                   11.1213(2)
_cell_length_c                   17.7284(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.76
_cell_volume                     1938.85(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_min         2.071
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+2.7564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4556
_reflns_number_total             5455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01190a2.cif
_cod_data_source_block           gr-89-72
_cod_database_code               7713051
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2
 At 1.5 times of:
  All C(H,H,H) groups, H1A of O1
2. Uiso/Uaniso restraints and constraints
Uiso(N3) = Uiso(N1) = Uiso(N2) = Uiso(C11) = Uiso(C13) = Uiso(C1) = Uiso(C5) =
Uiso(C6) = Uiso(C10) = Uiso(C12) = Uiso(N5) = Uiso(C14) = Uiso(C2) = Uiso(C4) =
Uiso(C7) = Uiso(C9) = Uiso(C27) = Uiso(O1) = Uiso(C15) = Uiso(N6) = Uiso(C3) =
Uiso(C8) = Uiso(C16) = Uiso(C18) = Uiso(C17)
3. Others
 Sof(Zn1)=Sof(Br2)=Sof(Br1)=Sof(N1)=Sof(N3)=Sof(N2)=Sof(C11)=Sof(C13)=Sof(C1)=
 Sof(H1)=Sof(C5)=Sof(C6)=Sof(C10)=Sof(C12)=Sof(N5)=Sof(C14)=Sof(C2)=Sof(H2A)=
 Sof(C4)=Sof(H4)=Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(O1)=Sof(H1A)=Sof(C15)=Sof(H15)=Sof(N6)=Sof(C3)=Sof(H3)=Sof(C8)=
 Sof(H8)=Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=1-FVAR(1)
 Sof(Br3)=Sof(Br4)=Sof(Zn2)=Sof(O2)=Sof(H2)=Sof(N9)=Sof(N10)=Sof(N8)=Sof(N4)=
 Sof(N7)=Sof(C30)=Sof(C34)=Sof(C29)=Sof(C33)=Sof(C31)=Sof(C23)=Sof(C38)=
 Sof(H38)=Sof(C35)=Sof(H35)=Sof(C24)=Sof(C36)=Sof(H36)=Sof(C22)=Sof(H22)=
 Sof(C37)=Sof(H37)=Sof(C28)=Sof(H28)=Sof(C26)=Sof(H26)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C21)=Sof(H21)=Sof(C19)=Sof(H19)=Sof(C25)=Sof(H25)=
 Sof(C20)=Sof(H20)=FVAR(1)
 Fixed Uiso: Br2(0.03) Br1(0.03)
4.a Free rotating group:
 N1(N3,N2,C11,C13,C1,C5,C6,C10,C12,N5,C14,C2,C4,C7,C9,C27,O1,C15,N6,C3,C8,C16,
 C18,C17)
4.b Rotating group:
 O2(H2)
4.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C35(H35), C36(H36), C22(H22), C37(H37), C28(H28), C26(H26),
 C21(H21), C19(H19), C25(H25), C20(H20), C1(H1), C2(H2A), C4(H4), C7(H7),
 C9(H9), C15(H15), C3(H3), C8(H8), C16(H16), C18(H18), C17(H17)
4.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C27(H27A,H27B,H27C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_shelx_res_checksum              47341
_shelx_hkl_checksum              13472
_olex2_submission_special_instructions 'No special instructions were received'