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_2021986
_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 Br N3 O2)2 (C2 H3 O2)6]
;
_chemical_formula_moiety         'C38 H40 Br2 Mn4 N6 O16'
_chemical_formula_sum            'C38 H40 Br2 Mn4 N6 O16'
_chemical_formula_weight         1216.32
_chemical_name_systematic
;
Hexa-\m~2~-acetato-bis(\m~2~-2-{[2-(6-bromopyridin-2-yl)hydrazinylidene]\
methyl}-6-methoxyphenolato)tetramanganese(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   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.376(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6015(4)
_cell_length_b                   19.1875(7)
_cell_length_c                   8.2747(3)
_cell_measurement_reflns_used    4376
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      27.5540
_cell_measurement_theta_min      4.0320
_cell_volume                     2293.56(13)
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16303
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0591P)^2^+4.9728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                3225
_reflns_number_total             4024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3055sup1.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        2293.58(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021986
_shelx_hkl_checksum              12357
_shelx_res_checksum              88093