Toward synthetic models for high oxidation state forms of the Photosystem II active site metal cluster: the first tetranuclear manganese cluster containing a [Mn4(µ-O)5]6+ coreElectronic supplementary information (ESI) available: Full ORTEP of cation, ESI mass spectrum and 1H NMR spectrum. 3D Picture of the crystal structure. See http://www.rsc.org/suppdata/cc/b1/b111554e/
Mukhopadhyay, Sumitra; Staples, Richard J.; Armstrong, William H.; Chemical Communications  (2002) 864–; doi:10.1039/b111554e

data_7114390
_publ_section_title
;
 Toward synthetic models for high oxidation state forms of the Photosystem
 II active site metal cluster: the first tetranuclear manganese cluster
 containing a [Mn4(&#x00B5;-O)5]6+ coreElectronic supplementary
 information (ESI) available: Full ORTEP of cation, ESI mass spectrum and
 1H NMR spectrum. 3D Picture of the crystal structure. See
 http://www.rsc.org/suppdata/cc/b1/b111554e/
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              864
_journal_paper_doi               10.1039/b111554e
_journal_year                    2002
_chemical_formula_sum            'C80 H82 Cl4 Mn4 N16 O23'
_chemical_formula_weight         1997.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                92.786(3)
_cell_angle_beta                 99.273(3)
_cell_angle_gamma                102.050(3)
_cell_formula_units_Z            2
_cell_length_a                   13.628(2)
_cell_length_b                   16.920(3)
_cell_length_c                   20.279(3)
_cell_measurement_temperature    213(2)
_cell_volume                     4496.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29896
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.748
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2052
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         20802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+3.3259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                14735
_reflns_number_total             20802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111554e.txt
_cod_data_source_block           sm55t
_cod_original_cell_volume        4496.8(13)
_cod_database_code               7114390