Synthesis, crystal structure and photophysical properties of a dinuclear Mn<sup>II</sup> complex with 6-(di-ethyl-amino)-4-phenyl-2-(pyridin-2-yl)quinoline.
Le Thi Hong, Hai; Hoang Tuan, Duong; Nguyen Duc, Anh; Nguyen, Hien; Van Meervelt, Luc; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 795–799; doi:10.1107/S2056989024006042

data_2023181
_publ_section_title
;
 Synthesis, crystal structure and photophysical properties of a dinuclear
 Mn<sup>II</sup> complex with
 6-(di-ethyl-amino)-4-phenyl-2-(pyridin-2-yl)quinoline.
;
_journal_coeditor_code           WM5726
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              795
_journal_page_last               799
_journal_paper_doi               10.1107/S2056989024006042
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Mn2 Cl4 (C24 H23 N3)2 (H2 O1)]'
_chemical_formula_moiety         'C48 H48 Cl4 Mn2 N6 O'
_chemical_formula_sum            'C48 H48 Cl4 Mn2 N6 O'
_chemical_formula_weight         976.60
_chemical_name_systematic
Aqua-1\k<i>O</i>-di-\m-chlorido-1:2\k^4^<i>Cl</i>:<i>Cl</i>-dichlorido-1\k<i>Cl</i>,2\k<i>Cl</i>-bis[6-(diethylamino)-4-phenyl-2-(pyridin-2-yl)quinoline]-1\k^2^<i>N</i>^1^,<i>N</i>^2^;2\k^2^<i>N</i>^1^,<i>N</i>^2^-dimanganese(II)
_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   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                88.914(2)
_cell_angle_beta                 82.290(2)
_cell_angle_gamma                88.989(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7491(2)
_cell_length_b                   13.2133(3)
_cell_length_c                   21.3793(5)
_cell_measurement_reflns_used    20239
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.6860
_cell_measurement_theta_min      3.5590
_cell_volume                     2448.48(10)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9566
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50282
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.246
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9973
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0889P)^2^+2.3330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                7946
_reflns_number_total             9973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5726.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023181.cif.'
_cod_database_code               2023181