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_1547482
_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            'C64 H45 Ca F9 Mn3 N6 O21 S3'
_chemical_formula_weight         1706.14
_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
_cell_angle_alpha                69.988(3)
_cell_angle_beta                 72.802(3)
_cell_angle_gamma                69.910(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7053(8)
_cell_length_b                   14.7735(8)
_cell_length_c                   18.5085(11)
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.17
_cell_volume                     3475.2(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            153305
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.848
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         15942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.669
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                14021
_reflns_number_total             15942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1578-s3.cif
_cod_data_source_block           eyt96-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               1547482