Tetranuclear Manganese-Oxo Aggregates Relevant to the Photosynthetic Water Oxidation Center. Crystal Structure, Spectroscopic Properties and Reactivity of Adamantane-Shaped [Mn4O6(bpea)4]4+ and the Reduced Mixed-Valence Analog [Mn4O6(bpea)4]3+
Christopher E. Dubé; David W. Wright; Samudranil Pal; Peter J. Bonitatebus; William H. Armstrong; Journal of the American Chemical Society 120 (1998) 3704–3716; doi:10.1021/ja973668v

data_4116718
_publ_section_title
;
 Tetranuclear Manganese-Oxo Aggregates Relevant to the Photosynthetic
 Water Oxidation Center. Crystal Structure, Spectroscopic Properties and
 Reactivity of Adamantane-Shaped [Mn4O6(bpea)4]4+ and the Reduced
 Mixed-Valence Analog [Mn4O6(bpea)4]3+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3704
_journal_page_last               3716
_journal_paper_doi               10.1021/ja973668v
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C66 H64 B3 F12 Mn4 N17 O6'
_chemical_formula_weight         1671.53
_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
_cell_angle_alpha                81.3890(10)
_cell_angle_beta                 83.6070(10)
_cell_angle_gamma                66.6560(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8032(2)
_cell_length_b                   15.8305(3)
_cell_length_c                   19.3507(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3832.16(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10646
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.733
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1700
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.190
_refine_ls_goodness_of_fit_obs   1.257
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         10597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_restrained_S_obs      1.257
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_obs          0.1013
_refine_ls_shift/esd_max         0.624
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0077P)^2^+46.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2435
_refine_ls_wR_factor_obs         0.2197
_reflns_number_observed          8736
_reflns_number_total             10613
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja973668v_1.cif
_cod_data_source_block           C66H64B3F12Mn4N17O6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0077P)^2^+46.1702P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0077P)^2^+46.1702P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3832.16(13)
_cod_database_code               4116718