Weak Magnetic Coupling of Coordinated Verdazyl Radicals through Diamagnetic Metal Ions. Synthesis, Structure, and Magnetism of a Homoleptic Copper(I) Complex
Tosha M. Barclay; Robin G. Hicks; Martin T. Lemaire; Laurence K. Thompson; Inorganic Chemistry 40 (2001) 6521–6524; doi:10.1021/ic0105664

data_4320653
_publ_section_title
;
 Weak Magnetic Coupling of Coordinated Verdazyl Radicals through
 Diamagnetic Metal Ions. Synthesis, Structure, and Magnetism of a
 Homoleptic Copper(I) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6521
_journal_page_last               6524
_journal_paper_doi               10.1021/ic0105664
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C20 H24 Cu F6 N10 O2 P'
_chemical_formula_weight         645.00
_chemical_name_common
;
bis{1,5-dimethyl-3(6-methyl-2-pyridn-2-yl)-6-oxo-verdazyl}copper(I) 
hexafluorophosphate 
;
_chemical_name_systematic
; 
  ? 
;
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.269(3)
_cell_length_b                   27.269(3)
_cell_length_c                   15.498(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     11524(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29078
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            darki_green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+13.8060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                1554
_reflns_number_total             2554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105664.cif
_cod_data_source_block           rhcu1a
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4320653