Trigonal propeller-shaped [Mn(III)3M(II)Na] complexes (M = Mn, Ca): structural and functional models for the dioxygen evolving centre of PSII.
Nayak, Sanjit; Nayek, Hari Pada; Dehnen, Stefanie; Powell, Annie K.; Reedijk, Jan; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2699–2702; doi:10.1039/c0dt01463j

data_7015299
_publ_section_title
;
 Trigonal propeller-shaped [Mn(III)3M(II)Na] complexes (M = Mn, Ca):
 structural and functional models for the dioxygen evolving centre of
 PSII.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2699
_journal_page_last               2702
_journal_paper_doi               10.1039/c0dt01463j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C32.44 H29 Cl3.5 Mn4 N4.5 Na O12.44'
_chemical_formula_weight         1047.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.120(3)
_cell_angle_beta                 91.029(4)
_cell_angle_gamma                101.741(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7691(5)
_cell_length_b                   12.7467(5)
_cell_length_c                   19.0201(8)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      180
_cell_measurement_theta_min      0
_cell_volume                     2195.48(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21131
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1, Sheldrick (2008)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                6594
_reflns_number_total             9305
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt01463j.txt
_cod_data_source_block           NS174
_cod_original_cell_volume        2195.48(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.44 H29 Cl3.50 Mn4 N4.50 Na O12.44'
_cod_database_code               7015299