Synthesis, crystal structures and magnetic and electrochemiluminescence properties of three manganese(II) complexes
Chen, Yating; Zhang, Shaonan; Xiao, Yu; Zhang, Shuhua; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620001850

data_2021985
_publ_section_title
;
 Synthesis, crystal structures and magnetic and electrochemiluminescence
 properties of three manganese(II) complexes
;
_journal_coeditor_code           JX3055
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620001850
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
;
[Mn4 (C13 H11 Cl N3 O2)2 (C2 H3 O2)5.168 (C H O2)0.832]
;
_chemical_formula_moiety         'C37.17 H38.34 Cl2 Mn4 N6 O16'
_chemical_formula_sum            'C37.17 H38.34 Cl2 Mn4 N6 O16'
_chemical_formula_weight         1115.75
_chemical_name_systematic
;
Penta-\m-acetato-bis(\m~2~-2-{[2-(6-chloropyridin-2-yl)hydrazinylidene]\
methyl}-6-methoxyphenolato)-\m-formato-tetramanganese(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   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                76.143(5)
_cell_angle_beta                 73.110(6)
_cell_angle_gamma                81.533(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5495(7)
_cell_length_b                   11.0550(7)
_cell_length_c                   12.5947(7)
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7040
_cell_measurement_theta_min      3.6720
_cell_volume                     1102.02(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Single Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6708
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.457
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             565.3
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                2393
_reflns_number_total             3895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3055sup1.cif
_cod_data_source_block           complex1
_cod_database_code               2021985
_shelx_hkl_checksum              79226
_shelx_res_checksum              48733
_cod_database_fobs_code 2021985