Synthesis, Structure, and Magnetism of Bimetallic Manganese or Nickel Complexes of a Bridging Verdazyl Radical
Tosha M. Barclay; Robin G. Hicks; Martin T. Lemaire; Laurence K. Thompson; Inorganic Chemistry 40 (2001) 5581–5584; doi:10.1021/ic010542x

data_4320435
_publ_contact_author             'Prof. Robin G. Hicks'
_publ_contact_author_email       rhicks@uvic.ca
_publ_section_title
;
 Synthesis, Structure, and Magnetism of Bimetallic Manganese or Nickel
 Complexes of a Bridging Verdazyl Radical
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5581
_journal_page_last               5584
_journal_paper_doi               10.1021/ic010542x
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H17 F24 Mn2 N6 O9'
_chemical_formula_weight         1171.38
_chemical_melting_point          483
_chemical_name_systematic
;
mu-1,5-dimethyl-3-(4,6-dimethyl-2-pyrimidinyl)-6-oxoverdazyl-
bis(bis(1,1,1,3,3,3-hexafluoroacetylacetonato)manganese(II))
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.748(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.047(3)
_cell_length_b                   17.143(3)
_cell_length_c                   16.276(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     4650.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12256
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.692
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2308
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0673
_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^)+(0.1592P)^2^+1.0310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                2341
_reflns_number_total             4125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010542x.cif
_cod_data_source_block           rhmag31a
_cod_original_cell_volume        4650.7(13)
_cod_database_code               4320435