Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal.
Kanady, Jacob S.; Lin, Po-Heng; Carsch, Kurtis M.; Nielsen, Robert J.; Takase, Michael K.; Goddard, 3rd, William A; Agapie, Theodor; Journal of the American Chemical Society 136 (2014) 14373–; doi:10.1021/ja508160x

data_4122734
_publ_section_title
;
 Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by
 Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane:
 Demonstration That Electronic Effects Facilitate Binding of a Fifth
 Metal.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14373
_journal_paper_doi               10.1021/ja508160x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C74 H71 Ag Ca Cl3.5 F3 Mn3 N10 O14.5 S'
_chemical_formula_weight         1858.31
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 119.365(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   17.923(2)
_cell_length_c                   32.134(6)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.24
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_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
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_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.379
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.379
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_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_number            72101
_diffrn_reflns_point_group_measured_fraction_full 0.379
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5438
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_refine_ls_restrained_S_all      1.800
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3484
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4122734--4122736.cif.'
_cod_original_cell_volume        15849(4)
_cod_original_formula_sum        'C74 H71 Ag Ca Cl3.50 F3 Mn3 N10 O14.50 S'
_cod_database_code               4122734
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.907
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_shelx_res_checksum              78269
_shelx_hkl_checksum              53439
_shelx_fab_checksum              7999