Pentanuclear clusters resembling the cubane-dangler connectivity in the native oxygen-evolving center of photosystem II.
Yang, Chao; Wang, Shenyu; Sai, Fusheng; Liu, Dingqi; Sun, Fuxing; Gu, Yu; Wu, Gang; Chemical communications (Cambridge, England) 57 (2021) 113–116; doi:10.1039/d0cc07050e

data_7127493
_publ_section_title
;
 Pentanuclear clusters resembling the cubane-dangler connectivity in the
 native oxygen-evolving center of photosystem II.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              113
_journal_page_last               116
_journal_paper_doi               10.1039/d0cc07050e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C57 H48 Cl2 Fe3 N6 Ni2 O22'
_chemical_formula_weight         1524.88
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
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_cell_measurement_temperature    273(2)
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_cell_volume                     3242.5(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.895
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_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         1.221
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.867
_refine_diff_density_min         -2.845
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12537
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_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0969
_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^)+(0.1202P)^2^+26.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10161
_reflns_number_total             12537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07050e2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
'Adding full bibliography for 7127491--7127493.cif.'
_cod_database_code               7127493
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              45828
_shelx_hkl_checksum              62942
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