Reactivity of 9-anthracenecarboxylate in the presence of Mn(II) and Mn(III) ions: Biomimetic aerobic oxidative decarboxylation catalysed by a manganese(III) 2,2′-bipyridine complex
Turquet, François-Xavier; Garcia-Cirera, Beltzane; Albela, Belén; Bonneviot, Laurent; Font-Bardia, Mercè; Corbella, Montserrat; Inorganica Chimica Acta 513 (2020) 119949–; doi:10.1016/j.ica.2020.119949

data_1564031
_publ_section_title
;
 Reactivity of 9-anthracenecarboxylate in the presence of Mn(II) and
 Mn(III) ions: Biomimetic aerobic oxidative decarboxylation catalysed by a
 manganese(III) 2,2&#x2032;-bipyridine complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119949
_journal_paper_doi               10.1016/j.ica.2020.119949
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C80 H54 Mn2 N4 O9, C2 H6 O'
_chemical_formula_sum            'C82 H60 Mn2 N4 O10'
_chemical_formula_weight         1371.22
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                108.768(2)
_cell_angle_beta                 91.291(2)
_cell_angle_gamma                90.413(2)
_cell_formula_units_Z            4
_cell_length_a                   16.1410(7)
_cell_length_b                   17.5745(8)
_cell_length_c                   24.6954(9)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.52
_cell_volume                     6630.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            368369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         2.319
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.172
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1779
_refine_ls_number_reflns         35728
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+3.7841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28304
_reflns_number_total             35728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-513-119949.cif
_cod_data_source_block           mo_I14VB157A_0m_a
_cod_database_code               1564031
_shelx_shelxl_version_number     2018/3