Two New Terpyridine Dimanganese Complexes: A Manganese(III,III) Complex with a Single Unsupported Oxo Bridge and a Manganese(III,IV) Complex with a Dioxo Bridge. Synthesis, Structure, and Redox Properties
Carole Baffert; Marie-Noëlle Collomb; Alain Deronzier; Jacques Pécaut; Julian Limburg; Robert H. Crabtree; Gary W. Brudvig; Inorganic Chemistry 41 (2002) 1404–1411; doi:10.1021/ic0107375

data_4317687
_publ_section_title
;
 Two New Terpyridine Dimanganese Complexes: A Manganese(III,III) Complex
 with a Single Unsupported Oxo Bridge and a Manganese(III,IV) Complex with
 a Dioxo Bridge. Synthesis, Structure, and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1404
_journal_page_last               1411
_journal_paper_doi               10.1021/ic0107375
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C39.5 H25 Cl3 F12 Mn2 N6 O9'
_chemical_formula_weight         1171.89
_chemical_name_systematic
;
  [Mn2III,III(O)(terpy)2(CF3CO2)4].3/2CH2Cl2
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.488(5)
_cell_angle_beta                 94.889(5)
_cell_angle_gamma                101.781(6)
_cell_formula_units_Z            4
_cell_length_a                   14.447(4)
_cell_length_b                   15.875(5)
_cell_length_c                   20.926(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4666(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29083
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         21215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.279
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                11553
_reflns_number_total             21215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107375_3.cif
_cod_data_source_block           struc_for_trans-4
_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C39.50 H25 Cl3 F12 Mn2 N6 O9'
_cod_database_code               4317687