Catalytic Reduction of Dioxygen to Water with a Monomeric Manganese Complex at Room Temperature
Ryan L. Shook; Sonja M. Peterson; John Greaves; Curtis Moore; Arnold L. Rheingold; A. S. Borovik; Journal of the American Chemical Society 133 (2011) 5810–5817; doi:10.1021/ja106564a

data_4105926
_publ_section_title
;
 Catalytic Reduction of Dioxygen to Water with a Monomeric Manganese
 Complex at Room Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5810
_journal_page_last               5817
_journal_paper_doi               10.1021/ja106564a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C27.5 H47.5 K Mn N7 O4.5'
_chemical_formula_weight         642.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.152(4)
_cell_angle_beta                 92.776(4)
_cell_angle_gamma                106.600(4)
_cell_formula_units_Z            8
_cell_length_a                   15.687(4)
_cell_length_b                   20.310(5)
_cell_length_c                   25.983(7)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.49
_cell_volume                     7877(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            122450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.8139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.146
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1500
_refine_ls_number_reflns         27559
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                15605
_reflns_number_total             27559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106564a_si_002.cif
_cod_data_source_block           boro114
_cod_original_cell_volume        7877(3)
_cod_original_formula_sum        'C27.50 H47.50 K Mn N7 O4.50'
_cod_database_code               4105926