Molecular Design of Anionic Phthalocyanines with π‒π Stacking Columnar Arrangement. Crystal Structures, Optical, and Magnetic Properties of Salts with the Iron(I) Hexadecachlorophthalocyanine Anions
Konarev, Dmitri V.; Zorina, Leokadiya V.; Ishikawa, Manabu; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Crystal Growth & Design 13 (2013) 4930–; doi:10.1021/cg401118s

data_4508480
_publ_section_title
;
 Molecular Design of Anionic Phthalocyanines with \p--\p Stacking Columnar
 Arrangement. Crystal Structures, Optical, and Magnetic Properties of
 Salts with the Iron(I) Hexadecachlorophthalocyanine Anions
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4930
_journal_paper_doi               10.1021/cg401118s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C36 H30 N P2, C32 Cl16 Fe N8'
_chemical_formula_sum            'C68 H30 Cl16 Fe N9 P2'
_chemical_formula_weight         1658.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0706(2)
_cell_length_b                   21.0079(10)
_cell_length_c                   29.7452(14)
_cell_measurement_reflns_used    6280
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     3167.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            18821
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.4581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                6355
_reflns_number_total             7587
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg401118s_si_002.cif
_cod_data_source_block           (FePc)(PPN)-90k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4508480