Bonding Coordination Requirements Induce Antiferromagnetic Coupling between m-Phenylene Bridged o-Iminosemiquinonato Diradicals
Andrea Dei; Dante Gatteschi; Claudio Sangregorio; Lorenzo Sorace; Maria G. F. Vaz; Inorganic Chemistry 42 (2003) 1701–1706; doi:10.1021/ic026160o

data_4313314
_publ_contact_author_address
;
 Dipartimento di Chimica, Universita' di Firenze, via della Lastruccia 3,
 50019 Sesto F.no (FI), Italy
;
_publ_contact_author_email       andrea.dei@unifi.it
_publ_contact_author_fax         +39-0554573372
_publ_contact_author_name        'Dei, A.'
_publ_section_title
;
 Bonding Coordination Requirements Induce Antiferromagnetic Coupling
 between m-Phenylene Bridged o-Iminosemiquinonato Diradicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1701
_journal_page_last               1706
_journal_paper_doi               10.1021/ic026160o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C108 H141 Co2 N9 O6'
_chemical_formula_weight         1779.16
_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                90.000
_cell_angle_beta                 90.200(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   21.053(2)
_cell_length_b                   17.524(2)
_cell_length_c                   28.583(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.74
_cell_measurement_theta_min      2.10
_cell_volume                     10545.1(19)
_computing_cell_refinement       'Brucker-Smart-NT V5.6'
_computing_data_collection       'Brucker-Smart-NT V5.6'
_computing_data_reduction        'Brucker-Saint V6.02A'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD-1K 3 circles Brucker diffractometer'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  'gobbel mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35353
_diffrn_reflns_theta_full        57.74
_diffrn_reflns_theta_max         57.74
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.780584
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.890
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         13365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+10.9321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                10601
_reflns_number_total             13365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026160o-2_s2_1.cif
_cod_data_source_block           comphfin
_cod_original_cell_volume        10545(2)
_cod_database_code               4313314