Manganese(II) and Copper(II) Hexafluoroacetylacetonate 1:1 Complexes with 5-(4-[N-tert-Butyl-N-aminoxyl]phenyl)pyrimidine: Regiochemical Parity Analysis for Exchange Behavior of Complexes between Radicals and Paramagnetic Cations
Lora M. Field; Paul M. Lahti; Fernando Palacio; Armando Paduan-Filho; Journal of the American Chemical Society 125 (2003) 10110–10118; doi:10.1021/ja0343813

data_4114063
_publ_contact_author_address
;
Department of Chemistry, University of Massachusetts, Amherst, MA 01003 USA;
;
_publ_contact_author_email       'lahti@chem.umass.edu '
_publ_contact_author_fax         '1-413-545-4490 '
_publ_contact_author_name
'Lora M. Field, Paul M. Lahti, A. Chandrasekaran '
_publ_section_title
;
 Manganese(II) and Copper(II) Hexafluoroacetylacetonate 1:1 Complexes with
 5-(4-[N-tert-Butyl-N-aminoxyl]phenyl)pyrimidine: Regiochemical Parity
 Analysis for Exchange Behavior of Complexes between Radicals and
 Paramagnetic Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10110
_journal_page_last               10118
_journal_paper_doi               10.1021/ja0343813
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C48 H36 F24 Mn2 N6 O10'
_chemical_formula_weight         1422.71
_chemical_melting_point          415(1)
_chemical_name_common            '[Mn(hfac)2(PyrimPhNIT)]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 78.3397(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8889(2)
_cell_length_b                   28.9225(6)
_cell_length_c                   21.2731(4)
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      4.10
_cell_volume                     5958.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12102
_diffrn_reflns_theta_full        21.08
_diffrn_reflns_theta_max         21.08
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.7682
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.537
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      2.548
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1341
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3377
_refine_ls_wR_factor_ref         0.3584
_reflns_number_gt                4610
_reflns_number_total             6164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0343813si20030609_054949.cif
_cod_data_source_block           lf242
_cod_database_code               4114063