Ionic compound containing iron phthalocyanine (Fe(I)Pc)(-) anions and (C(70)(-))(2) dimers. Optical and magnetic properties of (Fe(I)Pc)(-) in the solid state.
Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13841–13847; doi:10.1039/c2dt31587d

data_7020458
_publ_section_title
;
 Ionic compound containing iron phthalocyanine (Fe(I)Pc)(-) anions and
 (C(70)(-))(2) dimers. Optical and magnetic properties of (Fe(I)Pc)(-) in
 the solid state.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13841
_journal_page_last               13847
_journal_paper_doi               10.1039/c2dt31587d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C32 H16 Fe N8, C18 H36 N2 Na O6, C6 H4 Cl2'
_chemical_formula_sum            'C56 H56 Cl2 Fe N10 Na O6'
_chemical_formula_weight         1114.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_cell_angle_alpha                80.989(4)
_cell_angle_beta                 72.451(4)
_cell_angle_gamma                64.593(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5032(5)
_cell_length_b                   12.5968(7)
_cell_length_c                   19.1276(8)
_cell_measurement_reflns_used    25802
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.1356
_cell_measurement_theta_min      1.7870
_cell_volume                     2593.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1999), Adobe Illustrator'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008),
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
enCIFer (Allen et al., 2004), WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54473
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         14989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0379P)^2^+1.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                11790
_reflns_number_total             14989
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31587d.txt
_cod_data_source_block           FePc_CryptNa_C6H4Cl2_130K
_cod_database_code               7020458