Dual excitation-wavelength-dependent luminescence and proton transfer in ESIPT-active zinc(II) complexes with 2-(1<i>H</i>-pyrazol-1-yl)-4-(2-hydroxyphenyl)pyrimidine.
Shekhovtsov, Nikita A.; Vorobyeva, Sofia N.; Ryadun, Alexey A.; Nikolaenkova, Elena B.; Tikhonov, Alexey Y.; Bushuev, Mark B.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15157–15168; doi:10.1039/d5dt01688f

data_7719386
_publ_section_title
;
 Dual excitation-wavelength-dependent luminescence and proton transfer in
 ESIPT-active zinc(II) complexes with
 2-(1<i>H</i>-pyrazol-1-yl)-4-(2-hydroxyphenyl)pyrimidine.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15157
_journal_page_last               15168
_journal_paper_doi               10.1039/d5dt01688f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C13 H10 I2 N4 O Zn)'
_chemical_formula_sum            'C26 H20 I4 N8 O2 Zn2'
_chemical_formula_weight         1114.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-06-27 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.5280(10)
_cell_angle_beta                 90.9820(10)
_cell_angle_gamma                117.0750(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8982(2)
_cell_length_b                   8.3957(2)
_cell_length_c                   13.0362(2)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.75
_cell_volume                     762.40(3)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
Data collection was performed by Dr. A. Sukhikh in XRD Facility of NIIC SB RAS.
;
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_min         2.750
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.663
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0616 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.7774.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0175P)^2^+0.0653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4856
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01688f2.cif
_cod_data_source_block           gr-28-75
_cod_depositor_comments
'Adding full bibliography for 7719383--7719386.cif.'
_cod_database_code               7719386
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.550
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1A), C9(H9), C5(H5), C3(H3), C12(H12), C6(H6), C11(H11), C10(H10)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              67575
_olex2_submission_special_instructions 'No special instructions were received'