Structure and electrochemical properties of (μ-O)<sub>2</sub>Mn<sub>2</sub>(iii,iii) and (μ-O)<sub>2</sub>Mn<sub>2</sub>(iii,iv) complexes supported by pyridine-, quinoline-, isoquinoline- and quinoxaline-based tetranitrogen ligands.
Mikata, Yuji; Kuroda, Yasuko; Naito, Kyoko; Murakami, Kana; Yamamoto, Chihiro; Yabe, Shoko; Yonemura, Shizuka; Matsumoto, Arimasa; Katano, Hajime; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4133–4144; doi:10.1039/d1dt00184a

data_7706733
_publ_section_title
;
 Structure and electrochemical properties of
 (\m-O)<sub>2</sub>Mn<sub>2</sub>(iii,iii) and
 (\m-O)<sub>2</sub>Mn<sub>2</sub>(iii,iv) complexes supported by
 pyridine-, quinoline-, isoquinoline- and quinoxaline-based tetranitrogen
 ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4133
_journal_page_last               4144
_journal_paper_doi               10.1039/d1dt00184a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H33 Cl N4 O4'
_chemical_formula_sum            'C28 H33 Cl N4 O4'
_chemical_formula_weight         525.05
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                107.289(5)
_cell_angle_beta                 100.460(2)
_cell_angle_gamma                93.730(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2827(8)
_cell_length_b                   11.7724(15)
_cell_length_c                   12.7181(13)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.07
_cell_volume                     1294.5(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10067
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.073
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             556.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4927
_reflns_number_total             5627
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1dt00184a2.cif
_cod_data_source_block           BQDMDACH-HClO4
_cod_depositor_comments
'Adding full bibliography for 7706733--7706742.cif.'
_cod_database_code               7706733
_shelx_res_checksum              83190
_shelx_hkl_checksum              93961