Reaction landscape of a pentadentate N5-ligated Mn(II) complex with O2˙- and H2O2 includes conversion of a peroxomanganese(III) adduct to a bis(μ-oxo)dimanganese(III,IV) species.
Leto, Domenick F.; Chattopadhyay, Swarup; Day, Victor W.; Jackson, Timothy A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13014–13025; doi:10.1039/c3dt51277k

data_7023394
_publ_section_title
;
 Reaction landscape of a pentadentate N5-ligated Mn(II) complex with
 O2&#x02D9;- and H2O2 includes conversion of a peroxomanganese(III) adduct
 to a bis(\m-oxo)dimanganese(III,IV) species.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13014
_journal_page_last               13025
_journal_paper_doi               10.1039/c3dt51277k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C52.8 H48 F9.6 Mn2 N12 O10.4 P0.2 S2.8'
_chemical_formula_weight         1405.27
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXtL
_cell_angle_alpha                96.673(2)
_cell_angle_beta                 105.695(3)
_cell_angle_gamma                91.203(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0548(5)
_cell_length_b                   11.7210(4)
_cell_length_c                   12.1500(4)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      3.80
_cell_volume                     1503.09(10)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker Microstar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13860
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    5.235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1982P)^2^+1.2325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2624
_reflns_number_gt                4319
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51277k.txt
_cod_data_source_block           q62a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.80 H48 F9.60 Mn2 N12 O10.40 P0.20 S2.80'
_cod_database_code               7023394