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_1572949
_publ_section_title
;
 Crystal structures and photophysical properties of mono- and dinuclear
 ZnII complexes flanked by triethylammonium
;
_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)2 [Zn2 (C20 H14 N2 O2) Cl4]'
_chemical_formula_moiety         '2(C6 H16 N +), C20 H14 Cl4 N2 O2 Zn2 2-'
_chemical_formula_sum            'C32 H46 Cl4 N4 O2 Zn2'
_chemical_formula_weight         791.24
_chemical_name_systematic
;Bis(triethylammonium)
{2,2'-[1,4-phenylenebis(nitrilomethylidyne)]diphenolato}bis[dichloridozinc(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                 103.838(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9843(9)
_cell_length_b                   13.4570(7)
_cell_length_c                   11.9944(11)
_cell_measurement_reflns_used    3646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7250
_cell_measurement_theta_min      3.0110
_cell_volume                     1878.2(3)
_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
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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 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10514
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.636
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            'orangish brown'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0813P)^2^+0.7323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                2836
_reflns_number_total             3814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oo2008.cif
_cod_data_source_block           ZnBS
_cod_depositor_comments
'Adding full bibliography for 1572948--1572949.cif.'
_cod_database_code               1572949
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.503
_shelx_hkl_checksum              42611
_shelx_res_checksum              23118