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_4328556
_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_formula_sum            'C36.66 H31.16 Cl0.48 F12 Mn N2 O6'
_chemical_formula_weight         895.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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           'manual editing of SHELXL-97 cif file'
_audit_update_record
;
2011-10-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.904(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3999(17)
_cell_length_b                   13.8208(19)
_cell_length_c                   25.309(4)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.296
_cell_measurement_theta_min      2.277
_cell_volume                     3928.2(10)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'three circle goniometer with fixed chi'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35746
_diffrn_reflns_theta_full        10.83
_diffrn_reflns_theta_max         10.83
_diffrn_reflns_theta_min         0.95
_diffrn_source_type              'APS 15-ID'
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       rod
_exptl_crystal_F_000             1817
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.999
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1009
_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^)+(0.0599P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2458
_reflns_number_gt                2352
_reflns_number_total             3027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202623p_si_002_1.cif
_cod_data_source_block           Mn(hfac)2(PyrNN)(solv)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328556