The Effects of Redox-Inactive Metal Ions on the Activation of Dioxygen: Isolation and Characterization of a Heterobimetallic Complex Containing a MnIII-(μ-OH)-CaII Core
Young Jun Park; Joseph W. Ziller; A. S. Borovik; Journal of the American Chemical Society 133 (2011) 9258–9261; doi:10.1021/ja203458d

data_4106310
_publ_section_title
;
 The Effects of Redox-Inactive Metal Ions on the Activation of Dioxygen:
 Isolation and Characterization of a Heterobimetallic Complex Containing a
 MnIII-(\m-OH)-CaII Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9258
_journal_page_last               9261
_journal_paper_doi               10.1021/ja203458d
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C50 H77 Ba F3 Mn N4 O17 S4'
_chemical_formula_weight         1383.68
_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           SHELXTL
_cell_angle_alpha                110.5560(4)
_cell_angle_beta                 92.2863(4)
_cell_angle_gamma                105.8019(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0048(5)
_cell_length_b                   14.7028(5)
_cell_length_c                   18.2798(7)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.18
_cell_volume                     3113.2(2)
_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      198(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38065
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         15047
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0521P)^2^+1.9911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                12382
_reflns_number_total             15047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203458d_si_003.cif
_cod_data_source_block           asb202
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4106310