Shape-Shifting Tetranuclear Oxo-Bridged Manganese Cluster: Relevance to Photosystem II Water Oxidase Active Site
Sumitra Mukhopadhyay; Henry J. Mok; Richard J. Staples; William H. Armstrong; Journal of the American Chemical Society 126 (2004) 9202–9204; doi:10.1021/ja0475508

data_4112794
_publ_section_title
;
 Shape-Shifting Tetranuclear Oxo-Bridged Manganese Cluster: Relevance to
 Photosystem II Water Oxidase Active Site
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9202
_journal_page_last               9204
_journal_paper_doi               10.1021/ja0475508
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C57 H59 Cl6 F6 Mn4 N12 O24 S2'
_chemical_formula_weight         1906.74
_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                79.487(4)
_cell_angle_beta                 83.767(3)
_cell_angle_gamma                74.999(3)
_cell_formula_units_Z            2
_cell_length_a                   13.044(2)
_cell_length_b                   15.333(2)
_cell_length_c                   20.860(3)
_cell_measurement_temperature    213(2)
_cell_volume                     3954.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17160
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         10331
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2685
_reflns_number_gt                4785
_reflns_number_total             10331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0475508si20040617_030506.cif
_cod_data_source_block           sm33t
_cod_database_code               4112794