A synthetic manganese-calcium cluster similar to the catalyst of Photosystem II: challenges for biomimetic water oxidation.
Mousazade, Younes; Mohammadi, Mohammad Reza; Bagheri, Robabeh; Bikas, Rahman; Chernev, Petko; Song, Zhenlun; Lis, Tadeusz; Siczek, Milosz; Noshiranzadeh, Nader; Mebs, Stefan; Dau, Holger; Zaharieva, Ivelina; Najafpour, Mohammad Mahdi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5597–5605; doi:10.1039/d0dt00536c

data_7703813
_publ_section_title
;
 A synthetic manganese-calcium cluster similar to the catalyst of
 Photosystem II: challenges for biomimetic water oxidation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5597
_journal_page_last               5605
_journal_paper_doi               10.1039/d0dt00536c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C94 H172.60 Ca4 Mn6 O48.30, C2 H3 N'
_chemical_formula_sum            'C96 H175.6 Ca4 Mn6 N O48.3'
_chemical_formula_weight         2606.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.242(5)
_cell_length_b                   15.656(4)
_cell_length_c                   38.588(8)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.81
_cell_volume                     13437(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 2.0'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS         (Sheldrick, 2018)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            42436
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_min         2.808
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             5500
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         17896
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0570P)^2^+19.9218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11421
_reflns_number_total             17896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00536c2.cif
_cod_data_source_block           b3002ca
_cod_depositor_comments          'Adding full bibliography for 7703813.cif.'
_cod_original_formula_sum        'C96 H175.60 Ca4 Mn6 N O48.30'
_cod_database_code               7703813
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              95986