Cyclic M2(RL)2 Coordination Complexes of 5-(3-[N-tert-Butyl-N-aminoxyl]phenyl)pyrimidine with Paramagnetic Transition Metal Dications
Martha Baskett; Paul M. Lahti; Armando Paduan-Filho; Nei F. Oliveira; Inorganic Chemistry 44 (2005) 6725–6735; doi:10.1021/ic050435t

data_4309576
_publ_contact_author_address
;
[a]Department of Chemistry, University of Massachusetts,
Amherst, MA  01003 USA
[b]Instituto de Fisica, Universidade de S\~ao Paulo, S. P., 
Brazil
;
_publ_contact_author_email       'lahti@chem.umass.edu '
_publ_contact_author_fax         '1-413-545-4490 '
_publ_contact_author_name
;
Martha Baskett, Paul M. Lahti,[a]
 Armando Paduan-Filho, Nei F. Oliveira Jr. [b]
;
_publ_contact_author_phone       '1-413-545-4890 '
_publ_section_title
;
Cyclic M2(RL)2 Coordination Complexes of
5-(3-[N-tert-Butyl-N-aminoxyl]phenyl)pyrimidine with Paramagnetic
Transition Metal Dications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6725
_journal_page_last               6735
_journal_paper_doi               10.1021/ic050435t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C48 H36 F24 Mn2 N6 O10'
_chemical_formula_sum            'C48 H36 F24 Mn2 N6 O10'
_chemical_formula_weight         1422.7
_chemical_melting_point          168.8(8)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.5093(8)
_cell_angle_beta                 85.0207(8)
_cell_angle_gamma                65.3736(17)
_cell_formula_units_Z            1
_cell_length_a                   9.4570(2)
_cell_length_b                   10.6507(2)
_cell_length_c                   16.4342(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1479.49(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7209
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.6786
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1373P)^2^+3.8265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                4271
_reflns_number_total             5086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050435tsi20050701_125741_1.cif
_cod_data_source_block           Baskett_Mn_Complex_293K
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value '168-169.5' changed to '168.8(8)' -
took average value and fixed precision.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 
;
_cod_database_code               4309576