Effect of the substituents on the spin coupling between iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s. Co(iii) vs Ga(iii)
Chaudhuri, Phalguni; Wagner, Rita; Pieper, Ulrich; Biswas, Biplab; Weyhermüller, Thomas; Dalton Transactions  (2008) 1286–1288; doi:10.1039/b717004a

data_7003542
_publ_section_title
;
 Effect of the substituents on the spin coupling between
 iminosemiquinone \p-radicals mediated by diamagnetic metal ions: l.s.
 Co(iii) vs Ga(iii)
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1039/b717004a
_journal_year                    2008
_chemical_formula_moiety         '[C60 H69 Cl6 Ga N3 O3], 0.5 (C2H5)3N'
_chemical_formula_sum            'C63 H76.5 Cl6 Ga N3.5 O3'
_chemical_formula_weight         1213.20
_chemical_name_systematic
;
?
;
_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                 93.220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2999(9)
_cell_length_b                   19.7567(9)
_cell_length_c                   35.0963(15)
_cell_measurement_reflns_used    115476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.91
_cell_volume                     12668.9(10)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1166 images at 0.6 deg. stepwise rotation in omega and phi, 204 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55606
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1145
_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^)+(0.0001P)^2^+727.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2896
_refine_ls_wR_factor_ref         0.2994
_reflns_number_gt                6560
_reflns_number_total             8277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717004a.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C63 H76.50 Cl6 Ga N3.50 O3'
_cod_database_code               7003542