Structure and magnetic properties of a nickel(ii) complex of a tridentate verdazyl radical: strong ferromagnetic metal-radical exchange coupling
Barclay, Tosha M.; Hicks, Robin G.; Lemaire, Martin T.; Thompson, Laurence K.; Chemical Communications  (2000) 2141–; doi:10.1039/b006520j

data_7111094
_publ_section_title
;
 Structure and magnetic properties of a nickel(ii) complex of a tridentate
 verdazyl radical: strong ferromagnetic metal-radical exchange coupling
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2141
_journal_paper_doi               10.1039/b006520j
_journal_year                    2000
_chemical_formula_sum            'C31 H32 F12 N12 Ni O3 P2'
_chemical_formula_weight         969.34
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_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                 91.614(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2095(16)
_cell_length_b                   17.362(3)
_cell_length_c                   20.493(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3986.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20965
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.674
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+0.5127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                5084
_reflns_number_total             7033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006520jsup1.cif
_cod_data_source_block           rhnipf3a
_cod_original_cell_volume        3986.8(10)
_cod_database_code               7111094