Thermodynamics of Proton and Electron Transfer in Tetranuclear Clusters with Mn-OH<sub>2</sub>/OH Motifs Relevant to H<sub>2</sub>O Activation by the Oxygen Evolving Complex in Photosystem II.
Reed, Christopher J.; Agapie, Theodor; Journal of the American Chemical Society 140 (2018) 10900–10908; doi:10.1021/jacs.8b06426

data_4132780
_publ_section_title
;
 Thermodynamics of Proton and Electron Transfer in Tetranuclear Clusters
 with Mn-OH<sub>2</sub>/OH Motifs Relevant to H<sub>2</sub>O Activation by
 the Oxygen Evolving Complex in Photosystem II.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10900
_journal_page_last               10908
_journal_paper_doi               10.1021/jacs.8b06426
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C67 H48 F3 Fe3 Mn N12 O7 S, C4 H8 O, C6 H6'
_chemical_formula_sum            'C77 H62 F3 Fe3 Mn N12 O8 S'
_chemical_formula_weight         1594.93
_chemical_name_systematic        Plate
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    9535
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_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            114799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.514
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6724
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_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
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_exptl_crystal_description       block
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.011(8)
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_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.6125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16322
_reflns_number_total             17420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06426_si_001.cif
_cod_data_source_block           p17548
_cod_database_code               4132780
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.989(8)
 0.011(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
S200 \\sim F200 \\sim F201 \\sim F202 \\sim C200: within 1.9A with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C104) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(S200)=Sof(F200)=Sof(F201)=Sof(F202)=Sof(O202)=Sof(C200)=1-FVAR(1)
 Sof(S201)=Sof(F203)=Sof(F204)=Sof(F205)=Sof(O203)=Sof(C201)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7AA(H7AA), C13(H13), C14(H14), C15(H15), C16(H16),
 C23(H23), C24(H24), C25(H25), C26(H26), C33(H33), C34(H34), C36(H36), C40(H40),
  C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68),
 C69(H69), C71(H71), C72(H72), C73(H73), C81(H81), C82(H82), C83(H83), C91(H91),
  C92(H92), C93(H93), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108), C109(H109)
;
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_shelx_hkl_checksum              69848
_olex2_submission_special_instructions 'No special instructions were received'