Tetranuclear [Mn<sup>III</sup>Mn<sub>3</sub><sup>IV</sup>O<sub>4</sub>] Complexes as Spectroscopic Models of the S<sub>2</sub> State of the Oxygen Evolving Complex in Photosystem II.
Lee, Heui Beom; Shiau, Angela A.; Oyala, Paul H.; Marchiori, David A.; Gul, Sheraz; Chatterjee, Ruchira; Yano, Junko; Britt, R. David; Agapie, Theodor; Journal of the American Chemical Society 140 (2018) 17175–17187; doi:10.1021/jacs.8b09961

data_4133417
_publ_section_title
;
 Tetranuclear [Mn<sup>III</sup>Mn<sub>3</sub><sup>IV</sup>O<sub>4</sub>]
 Complexes as Spectroscopic Models of the S<sub>2</sub> State of the
 Oxygen Evolving Complex in Photosystem II.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17175
_journal_page_last               17187
_journal_paper_doi               10.1021/jacs.8b09961
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C93 H69 Mn4 N6 O13 P3, C H2 Cl2'
_chemical_formula_sum            'C94 H71 Cl2 Mn4 N6 O13 P3'
_chemical_formula_weight         1876.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                72.614(2)
_cell_angle_beta                 87.529(2)
_cell_angle_gamma                67.645(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2765(10)
_cell_length_b                   14.3034(8)
_cell_length_c                   23.7048(18)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.174
_cell_measurement_theta_min      2.286
_cell_volume                     4258.6(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            163138
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         1.547
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0639 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.9087. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6780
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         25775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+6.1510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18958
_reflns_number_total             25775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09961_si_002.cif
_cod_data_source_block           2
_cod_database_code               4133417
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C94(H94A,H94B)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C48(H48), C62(H62), C40(H40), C89(H89), C86(H86), C59(H59),
 C83(H83), C61(H61), C14(H14), C60(H60), C80(H80), C39(H39), C38(H38), C28(H28),
  C93(H93), C84(H84), C91(H91), C85(H85), C77(H77), C79(H79), C36(H36),
 C30(H30), C26(H26), C78(H78), C51(H51), C49(H49), C44(H44), C18(H18), C47(H47),
  C34(H34), C22(H22), C55(H55), C27(H27), C50(H50), C29(H29), C35(H35),
 C12(H12), C66(H66), C24(H24), C17(H17), C71(H71), C8(H8), C74(H74), C32(H32),
 C45(H45), C6(H6), C73(H73), C15(H15), C16(H16), C68(H68), C69(H69), C72(H72),
 C46(H46), C23(H23), C67(H67), C33(H33), C20(H20), C11(H11), C5(H5), C58(H58),
 C9(H9), C57(H57), C10(H10), C56(H56), C2(H2), C4(H4), C21(H21), C3(H3)
;
_shelx_res_checksum              23271
_shelx_hkl_checksum              74285
_shelx_fab_checksum              95537
_olex2_submission_special_instructions 'No special instructions were received'