X- and Q-Band EPR Studies of the Dinuclear Mn(II) Complex [(BMP)MN~2~(μ-OAc)~2~]^+^. Determination of the Spin Parameters for the S=1 and S=2 Spin States
Sébastien Blanchard; Geneviève Blondin; Eric Rivière; Martine Nierlich; Jean-Jacques Girerd; Inorganic Chemistry 42 (2003) 4568–4578; doi:10.1021/ic0301066

data_4313900
_publ_contact_author_address
;
      CEA/Saclay, SCM 
      B\^at. 125
      91191 Gif-sur-Yvette Cedex
      France
;
_publ_contact_author_email       nierlich@drecam.cea.fr
_publ_contact_author_fax         '01 69 08 66 40'
_publ_contact_author_name        ' Nierlich Martine'
_publ_contact_author_phone       '01 69 08 32 22'
_publ_section_title
;
 X- and Q-Band EPR Studies of the Dinuclear Mn(II) Complex
 [(BMP)MN~2~(\m-OAc)~2~]^+^. Determination of the Spin Parameters for the
 S=1 and S=2 Spin States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4568
_journal_page_last               4578
_journal_paper_doi               10.1021/ic0301066
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C41 H49 Cl Mn2 N6 O10'
_chemical_formula_weight         931.19
_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                101.69(3)
_cell_angle_beta                 93.62(3)
_cell_angle_gamma                94.67(3)
_cell_formula_units_Z            2
_cell_length_a                   10.154(2)
_cell_length_b                   12.045(2)
_cell_length_c                   17.743(4)
_cell_measurement_reflns_used    14328
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2110.9(8)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '\f rotation scans with 2\%steps'
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14328
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+1.1323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                4508
_reflns_number_total             7333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0301066.cif
_cod_data_source_block           struc
_cod_original_cell_volume        2110.9(7)
_cod_database_code               4313900