Dimer-of-Dimers Model for the Oxygen-Evolving Complex of Photosystem II. Synthesis and Properties of [MnIV4O5(terpy)4(H2O)2](ClO4)6
Hongyu Chen; J. W. Faller; Robert H. Crabtree; Gary W. Brudvig; Journal of the American Chemical Society 126 (2004) 7345–7349; doi:10.1021/ja037389l

data_4112665
_publ_contact_author_address
;
    Department of Chemistry, Yale University, New Haven, CT 06520-8107 USA
;
_publ_contact_author_email       ' Jack.faller@yale.edu '
_publ_contact_author_fax         ' (203)-432-6144 '
_publ_contact_author_name        ' J. W. Faller'
_publ_contact_author_phone       ' (203)-432-3954 '
_publ_section_title
;
 Dimer-of-Dimers Model for the Oxygen-Evolving Complex of Photosystem II.
 Synthesis and Properties of [MnIV4O5(terpy)4(H2O)2](ClO4)6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7345
_journal_page_last               7349
_journal_paper_doi               10.1021/ja037389l
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C60 H48 Mn4 N12 O7, 6(Cl O4), 6(H2 O)'
_chemical_formula_sum            'C60 H60 Cl6 Mn4 N12 O37'
_chemical_formula_weight         1973.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2003-07-21
_audit_creation_method           'by teXsan for Windows v1.06'
_cell_angle_alpha                90
_cell_angle_beta                 113.8334(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8890(2)
_cell_length_b                   47.3431(6)
_cell_length_c                   13.7109(2)
_cell_measurement_reflns_used    71230
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     7653.01(19)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03736
_diffrn_reflns_av_sigmaI/netI    0.115
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20865
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008.00
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.879
_refine_ls_goodness_of_fit_ref   3.940
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         6436
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1760
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                6436
_reflns_number_total             12775
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja037389lsi20030728_051422.cif
_cod_data_source_block           '_2240Mnterpy4'
_cod_original_cell_volume        7653.0(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C60 H60 Cl6 Mn4 N12 O37 '
_cod_database_code               4112665