Strong ferromagnetic metal-ligand exchange in a nickel bis(3,5-dipyridylverdazyl) complex.
Brook, David J. R.; Richardson, Cardius J.; Haller, Benjamin C.; Hundley, Michael; Yee, Gordon T.; Chemical communications (Cambridge, England) 46 (2010) 6590–6592; doi:10.1039/c0cc02233k

data_7112782
_publ_section_title
;
 Strong ferromagnetic metal-ligand exchange in a nickel
 bis(3,5-dipyridylverdazyl) complex.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6590
_journal_page_last               6592
_journal_paper_doi               10.1039/c0cc02233k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C30 H30 F12 N12 Ni O2 P2'
_chemical_formula_weight         939.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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            4
_cell_length_a                   15.800(6)
_cell_length_b                   15.800(6)
_cell_length_c                   15.227(6)
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.343
_cell_measurement_theta_min      5.154
_cell_volume                     3801(3)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18198
_diffrn_reflns_theta_full        22.28
_diffrn_reflns_theta_max         22.28
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         .371
_refine_diff_density_min         -.250
_refine_diff_density_rms         .050
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1048 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0710P)^2^+5.1609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                2174
_reflns_number_total             2419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02233k.txt
_cod_data_source_block           sjsu06
_cod_database_code               7112782