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_4313315
_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            'C102 H132 Fe2 N6 O6'
_chemical_formula_weight         1649.83
_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                90.000(10)
_cell_angle_beta                 92.010(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   40.491(18)
_cell_length_b                   15.375(7)
_cell_length_c                   32.260(14)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.64
_cell_measurement_theta_min      2.74
_cell_volume                     20071(15)
_computing_cell_refinement       'Bruker-Smart-NT V5.6'
_computing_data_collection       'Bruker-Smart-NT V5.6'
_computing_data_reduction        'Bruker-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 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD-1K 3 circles Bruker 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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23241
_diffrn_reflns_theta_full        50.64
_diffrn_reflns_theta_max         50.64
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.391072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1049
_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^)+(0.1205P)^2^+174.5650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                6501
_reflns_number_total             10035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026160o-2_s2_2.cif
_cod_data_source_block           fesqii
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313315