Isolation of Monomeric MnIII/II-OH and MnIII-O Complexes from Water: Evaluation of O-H Bond Dissociation Energies
Rajeev Gupta; Cora E. MacBeth; Victor G. Young; A. S. Borovik; Journal of the American Chemical Society 124 (2002) 1136–1137; doi:10.1021/ja016741x

data_4114622
_publ_section_title
;
 Isolation of Monomeric MnIII/II-OH and MnIII-O Complexes from Water:
 Evaluation of O-H Bond Dissociation Energies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1136
_journal_page_last               1137
_journal_paper_doi               10.1021/ja016741x
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C37 H78 K2 Mn N11 O8'
_chemical_formula_weight         938.24
_chemical_name_common            01060a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.867(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.589(5)
_cell_length_b                   11.6164(19)
_cell_length_c                   30.605(5)
_cell_measurement_temperature    173(2)
_cell_volume                     10351(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            74931
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_colour            Tan
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         18301
_refine_ls_number_restraints     835
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+18.2681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                14609
_reflns_number_total             18301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016741x_s2.cif
_cod_data_source_block           01060a
_cod_database_code               4114622