New linear high-valent tetranuclear manganese-oxo cluster relevant to the oxygen-evolving complex of photosystem II with oxo, hydroxo, and aqua coordinated to a single Mn(IV).
Chen, Hongyu; Collomb, Marie-Noëlle; Duboc, Carole; Blondin, Geneviève; Rivière, Eric; Faller, J. W.; Crabtree, Robert H.; Brudvig, Gary W.; Inorganic chemistry 44 (2005) 9567–9573; doi:10.1021/ic051462m

data_4331723
_publ_section_title
;
 New linear high-valent tetranuclear manganese-oxo cluster relevant to the
 oxygen-evolving complex of photosystem II with oxo, hydroxo, and aqua
 coordinated to a single Mn(IV).
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9567
_journal_page_last               9573
_journal_paper_doi               10.1021/ic051462m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C68 H82 Cl6 Mn4 N12 O44'
_chemical_formula_weight         2203.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.883(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.3800(13)
_cell_length_b                   16.2321(7)
_cell_length_c                   21.2370(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     8482.5(7)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      183.2
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_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0.00
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_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0870
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                4109
_reflns_number_total             10749
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic051462msup1.cif
_cod_data_source_block           '_2226[Mn(EtOterpy)]4[ClO4]6'
_cod_depositor_comments
;Adding full bibliography for 4331723.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        8482.4(7)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C68 H82 Cl6 N12 Mn4 O44 '
_cod_database_code               4331723