Slow Magnetic Relaxations in Manganese(III) Tetra(meta-fluorophenyl)porphyrin-tetracyanoethenide. Comparison with the Relative Single Chain MagnetorthoCompound
Z. Tomkowicz; M. Rams; M. Bałanda; S. Foro; H. Nojiri; Y. Krupskaya; V. Kataev; B. Büchner; S. K. Nayak; J. V. Yakhmi; W. Haase; Inorganic Chemistry 51 (2012) 9983–9994; doi:10.1021/ic3014927

data_4330410
_publ_section_title
;
 Slow Magnetic Relaxations in Manganese(III)
 Tetra(meta-fluorophenyl)porphyrin-tetracyanoethenide. Comparison with the
 Relative Single Chain MagnetorthoCompound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9983
_journal_page_last               9994
_journal_paper_doi               10.1021/ic3014927
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C50 H24 F2 Mn N8, C10, 2(F0.50), 2(F0.50)'
_chemical_formula_sum            'C60 H24 F4 Mn N8'
_chemical_formula_weight         987.81
_chemical_name_common            meta-F
_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                 102.710(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3331(7)
_cell_length_b                   17.4406(9)
_cell_length_c                   25.179(1)
_cell_measurement_reflns_used    5830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.59
_cell_volume                     4854.8(4)
_computing_cell_refinement
;
'CrysAlis CCD (Oxford Diffraction Ltd., 2003)' 
;
_computing_data_collection
;
'CrysAlis CCD (Oxford Diffraction Ltd., 2003)' 
;
_computing_data_reduction
;
'CrysAlis RED (Oxford Diffraction Ltd., 2003)' 
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) Single Crystal x-ray Diffractometer with 
Sapphire CCD derector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega-scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24219
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prism
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1674P)^2^+8.5103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2849
_refine_ls_wR_factor_ref         0.3042
_reflns_number_gt                3811
_reflns_number_total             4935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3014927_si_001.cif
_cod_data_source_block           i:\sabine\sabine\haase\ld839
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330410