Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters
Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor; Nature Chemistry 5 (2013) 293–299; doi:10.1038/NCHEM.1578

data_1547481
_publ_section_title
;
 Redox-inactive metals modulate the reduction potential in heterometallic
 manganese-oxido clusters
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              293
_journal_page_last               299
_journal_paper_doi               10.1038/NCHEM.1578
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C68 H55 Ca F9 Mn3 N6 O20 S3'
_chemical_formula_weight         1748.26
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.337(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5027(13)
_cell_length_b                   19.1805(17)
_cell_length_c                   27.433(3)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.39
_cell_volume                     7102.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            103876
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.27
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_refine_ls_R_factor_all          0.1357
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                7462
_reflns_number_total             12137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1578-s2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7102.9(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1547481