Magnetic Mn and Co Complexes with a Large Polycyclic Aromatic Substituted Nitronylnitroxide
Maria G. F. Vaz; Rafael A. Allão; Handan Akpinar; John A. Schlueter; Sauli Santos; Paul M. Lahti; Miguel A. Novak; Inorganic Chemistry 51 (2012) 3138–3145; doi:10.1021/ic202623p

data_4328558
_publ_contact_author_address
;
Universidade Federal Fluminense - Instituto de Quimica
Outeiro de Sao Joao Batista, s/n
Niteroi - Rio de Janeiro
Brazil
;
_publ_contact_author_email       mariavaz@vm.uff.br
_publ_contact_author_name        'Maria G. F. Vaz'
_publ_section_title
;
 Magnetic Mn and Co Complexes with a Large Polycyclic Aromatic Substituted
 Nitronylnitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3138
_journal_page_last               3145
_journal_paper_doi               10.1021/ic202623p
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C56 H44 Co1 F12 N4 O8'
_chemical_formula_sum            'C56 H44 Co F12 N4 O8'
_chemical_formula_weight         1187.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             2011-08-28T19:25:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 121.781(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.193(6)
_cell_length_b                   11.288(3)
_cell_length_c                   22.682(8)
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.15
_cell_measurement_wavelength     0.71073
_cell_volume                     5266(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00251
_diffrn_orient_matrix_UB_12      0.04694
_diffrn_orient_matrix_UB_13      0.01243
_diffrn_orient_matrix_UB_21      -0.08684
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.01752
_diffrn_orient_matrix_UB_31      0.00983
_diffrn_orient_matrix_UB_32      0.01488
_diffrn_orient_matrix_UB_33      0.04870
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01424
_diffrn_reflns_av_unetI/netI     0.1567
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8322
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       prism
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.2579
_refine_ls_R_factor_gt           0.1085
_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^)+(0.0669P)^2^+3.1723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.3077
_reflns_number_gt                1695
_reflns_number_total             4510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202623p_si_002_3.cif
_cod_data_source_block           Cohfac(h6)2b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C56 H44 Co1 F12 N4 O8'
_cod_database_code               4328558