Crystal structures and photophysical properties of mono- and dinuclear ZnII complexes flanked by triethylammonium
Le Thi Hong, Hai; Nguyen, Hien; Trinh Hong, Duong; Nguyen Hoang, Ninh; Nguyen Nhat, Khanh; Van Meervelt, Luc; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1210–1216; doi:10.1107/S2056989024010302

data_1572948
_publ_section_title
;
 Crystal structures and photophysical properties of mono- and dinuclear
 ZnII complexes flanked by triethylammonium
;
_journal_coeditor_code           OO2008
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1210
_journal_page_last               1216
_journal_paper_doi               10.1107/S2056989024010302
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C6 H16 N) {Zn (C21 H13 N2 O3) Cl2]'
_chemical_formula_moiety         'C6 H16 N +, C21 H13 Cl2 N2 O3 Zn -'
_chemical_formula_sum            'C27 H29 Cl2 N3 O3 Zn'
_chemical_formula_weight         579.80
_chemical_name_systematic
;
Dichlorido[2-(4-nitrophenyl)-4-phenylquinolin-8-olato]zinc(II)
;
_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_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.372(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4571(5)
_cell_length_b                   13.9115(5)
_cell_length_c                   18.5703(10)
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7920
_cell_measurement_theta_min      2.8270
_cell_volume                     2657.4(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27564
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.463
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0450P)^2^+2.5402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4166
_reflns_number_total             5416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oo2008.cif
_cod_data_source_block           ZnOQ
_cod_depositor_comments
'Adding full bibliography for 1572948--1572949.cif.'
_cod_database_code               1572948
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.801
_shelx_hkl_checksum              64761
_shelx_res_checksum              7873