How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.
Beckwith, Martha A.; Ames, William; Vila, Fernando D.; Krewald, Vera; Pantazis, Dimitrios A.; Mantel, Claire; Pécaut, Jacques; Gennari, Marcello; Duboc, Carole; Collomb, Marie-Noëlle; Yano, Junko; Rehr, John J.; Neese, Frank; DeBeer, Serena; Journal of the American Chemical Society 137 (2015) 12815–12834; doi:10.1021/jacs.5b00783

data_4124539
_publ_section_title
;
 How Accurately Can Extended X-ray Absorption Spectra Be Predicted from
 First Principles? Implications for Modeling the Oxygen-Evolving Complex
 in Photosystem II.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12815
_journal_page_last               12834
_journal_paper_doi               10.1021/jacs.5b00783
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C38 H50 Mn2 N8 O13 S2'
_chemical_formula_weight         1000.86
_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-97
_cell_angle_alpha                80.076(7)
_cell_angle_beta                 74.657(7)
_cell_angle_gamma                76.182(7)
_cell_formula_units_Z            1
_cell_length_a                   9.868(4)
_cell_length_b                   10.525(4)
_cell_length_c                   11.993(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1158.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       '\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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7218
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                3277
_reflns_number_total             5259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00783_si_002.cif
_cod_data_source_block           struc
_cod_depositor_comments          'Adding full bibliography for 4124539.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124539