The influence of ligand field effects on the magnetic exchange of high-spin Co(II)-semiquinonate complexes.
Bencini, Alessandro; Beni, Alessandra; Costantino, Ferdinando; Dei, Andrea; Gatteschi, Dante; Sorace, Lorenzo; Dalton transactions (Cambridge, England : 2003)  (2006) 722–729; doi:10.1039/b508769d

data_7006373
_publ_section_title
;
 The influence of ligand field effects on the magnetic exchange of
 high-spin Co(II)-semiquinonate complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              722
_journal_page_last               729
_journal_paper_doi               10.1039/b508769d
_journal_year                    2006
_chemical_formula_moiety         'C42 H74 Co2 F12 N8 O4 P2'
_chemical_formula_sum            'C42 H74 Co2 F12 N8 O4 P2'
_chemical_formula_weight         1162.64
_chemical_name_common            (Co(Me4cyclam)(trop))PF6
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 98.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.190(4)
_cell_length_b                   15.418(3)
_cell_length_c                   28.509(6)
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      4.09
_cell_volume                     5296(2)
_computing_cell_refinement       'Xcalibur CCD'
_computing_data_collection       'Xcalibur CCD'
_computing_data_reduction        'RED ALIS CCD'
_computing_molecular_graphics    'ORTEP32 (Farrugia 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Altomare at al.,1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega-2 theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+12.4057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                5495
_reflns_number_total             8657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508769d.txt
_cod_data_source_block           cocyctr2
_cod_original_cell_volume        5296(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7006373