Conversion of (µ-OH)2Mn2(II,II) complex to (µ-O)2Mn2(III,III) core supported by a quinoxaline-based tetranitrogen ligand
Mikata, Yuji; Murakami, Kana; Ochi, Ayaka; Nakagaki, Fumie; Naito, Kyoko; Matsumoto, Arimasa; Mitsuhashi, Ryoji; Mikuriya, Masahiro; Inorganica Chimica Acta 509 (2020) 119688–; doi:10.1016/j.ica.2020.119688

data_1564452
_publ_section_title
;
 Conversion of (&#x00B5;-OH)2Mn2(II,II) complex to
 (&#x00B5;-O)2Mn2(III,III) core supported by a quinoxaline-based
 tetranitrogen ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119688
_journal_paper_doi               10.1016/j.ica.2020.119688
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C62 H54 Cl2 Mn2 N18 O10'
_chemical_formula_sum            'C62 H54 Cl2 Mn2 N18 O10'
_chemical_formula_weight         1392.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.9363(17)
_cell_length_b                   14.7356(15)
_cell_length_c                   24.274(3)
_cell_measurement_reflns_used    15531
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_cell_volume                     6058.0(11)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44693
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.114
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2864.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^+5.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6368
_reflns_number_total             6926
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            4.cif
_cod_data_source_block           TQxA-Mn(ClO4)2-air-150109
_cod_original_cell_volume        6057.9(11)
_cod_database_code               1564452
_shelx_res_checksum              83976
_shelx_hkl_checksum              93660