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_4132782
_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, 2(C F3 O3 S), C2.24 O0.62, 0.5(C4 H5 O), 0.38(C2 N), C2 H3 N'
_chemical_formula_sum            'C76 H53.5 F9 Fe3 Mn N13.38 O14.12 S3'
_chemical_formula_weight         1869.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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_length_a                   44.125(2)
_cell_length_b                   14.3106(7)
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_cell_measurement_theta_min      3.25
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.753
_diffrn_measured_fraction_theta_max 0.761
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.753
_diffrn_reflns_Laue_measured_fraction_max 0.761
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.753
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.636
_diffrn_reflns_theta_min         3.246
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.226
_exptl_absorpt_correction_T_max  0.7205
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
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_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^)+(0.1794P)^2^+2.0455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                8378
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06426_si_001.cif
_cod_data_source_block           p17641_f
_cod_original_cell_volume        15661.9(13)
_cod_original_formula_sum        'C76 H53.50 F9 Fe3 Mn N13.38 O14.12 S3'
_cod_database_code               4132782
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Others
 Fixed Sof: C108(0.5) H10A(0.5) H10B(0.5) C110(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5)
 Fixed U12: O101(0) C109(0) C111(0)
 Fixed U23: O101(0) C109(0) C111(0)
 Fixed Uiso: H2(0.045) H02J(0.071) H4(0.045) H6(0.047) H13(0.066) H14(0.08)
 H15(0.071) H16(0.056) H23(0.066) H24(0.076) H25(0.071) H26(0.063) H33(0.063)
 H34(0.073) H35(0.067) H36(0.058) H40(0.068) H41(0.091) H42(0.093) H43(0.069)
 H46(0.055) H47(0.058) H48(0.054) H49(0.051) H50(0.054) H51(0.065) H52(0.067)
 H53(0.061) H56(0.062) H57(0.078) H58(0.075) H59(0.067) H60(0.061) H61(0.075)
 H62(0.07) H63(0.06) H66(0.061) H67(0.069) H68(0.074) H69(0.067) H71(0.062)
 H72(0.072) H81(0.068) H82(0.085) H83(0.082) H91(0.058) H92(0.066) H93(0.063)
 H10A(0.153) H10B(0.153) H11A(0.172) H11B(0.172) H11C(0.172) H10C(0.201)
 H10D(0.201) H10E(0.201)
 Fixed X: H2(0.442301) H02J(0.30125) H4(0.468677) H6(0.407333) H13(0.330024)
 H14(0.35349) H15(0.406201) H16(0.435058) H23(0.403345) H24(0.414821)
 H25(0.437003) H26(0.44785) H33(0.470385) H34(0.522139) H35(0.543985)
 H36(0.514263) H40(0.36594) H41(0.394963) H42(0.438175) H43(0.453226)
 H46(0.420783) H47(0.404065) H48(0.391412) H49(0.394407) H50(0.463378)
 H51(0.502336) H52(0.498047) H53(0.457188) H56(0.405474) H57(0.361777)
 H58(0.314573) H59(0.311255) H60(0.350453) H61(0.345021) H62(0.338057)
 H63(0.339707) H66(0.293099) H67(0.24864) H68(0.252385) H69(0.299363)
 H71(0.356335) H72(0.318446) H81(0.287751) H82(0.239445) H83(0.251893)
 H91(0.411677) H92(0.372048) H93(0.325694) O101(0.5) H10A(0.530326)
 H10B(0.502445) C109(0.5) C111(0.5) H11A(0.515637) H11B(0.508536)
 H11C(0.483006) H10C(0.50233) H10D(0.469619) H10E(0.482985)
 Fixed Y: H2(1.572112) H02J(1.574449) H4(1.307433) H6(1.358602) H13(1.60488)
 H14(1.722465) H15(1.736211) H16(1.624567) H23(1.024325) H24(0.96582)
 H25(1.063565) H26(1.21858) H33(1.585578) H34(1.548055) H35(1.463534)
 H36(1.418004) H40(1.708803) H41(1.845203) H42(1.850214) H43(1.716666)
 H46(1.675011) H47(1.651575) H48(1.502536) H49(1.378815) H50(1.332406)
 H51(1.223781) H52(1.08982) H53(1.073993) H56(1.027206) H57(0.951653)
 H58(1.010943) H59(1.144153) H60(1.154038) H61(1.14491) H62(1.282477)
 H63(1.428065) H66(1.468851) H67(1.528668) H68(1.606388) H69(1.610057)
 H71(1.719001) H72(1.735964) H81(1.265438) H82(1.26659) H83(1.320224)
 H91(1.174531) H92(1.119533) H93(1.213029) H10A(1.757735) H10B(1.757735)
 H11A(1.987984) H11B(2.066128) H11C(2.036695) H10C(1.117812) H10D(1.071461)
 H10E(1.139698)
 Fixed Z: H2(0.268482) H02J(0.498872) H4(0.299042) H6(0.18051) H13(0.167576)
 H14(0.119952) H15(0.122366) H16(0.166174) H23(0.279377) H24(0.195421)
 H25(0.130979) H26(0.152503) H33(0.456418) H34(0.459007) H35(0.38886)
 H36(0.315595) H40(0.279567) H41(0.283884) H42(0.338528) H43(0.384891)
 H46(0.469181) H47(0.557005) H48(0.585922) H49(0.52546) H50(0.451694)
 H51(0.453101) H52(0.401297) H53(0.339754) H56(0.385543) H57(0.417025)
 H58(0.396021) H59(0.344132) H60(0.217007) H61(0.124551) H62(0.073844)
 H63(0.117802) H66(0.182493) H67(0.22164) H68(0.30521) H69(0.349323)
 H71(0.402476) H72(0.47758) H81(0.244656) H82(0.295153) H83(0.388991)
 H91(0.481104) H92(0.546192) H93(0.525394) O101(0.25) H10A(0.266369)
 H10B(0.30613) C109(0.25) C111(0.25) H11A(0.226525) H11B(0.270828)
 H11C(0.227944) H10C(0.587555) H10D(0.594992) H10E(0.640409)
;
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_olex2_submission_special_instructions 'No special instructions were received'