Molecular structure, optical and magnetic properties of metal-free phthalocyanine radical anions in crystalline salts (H2Pc˙(-))(cryptand[2,2,2][Na(+)])·1.5C6H4Cl2 and (H2Pc˙(-))(TOA(+))·C6H4Cl2 (TOA(+) is tetraoctylammonium cation).
Konarev, Dmitri V.; Zorina, Leokadiya V.; Khasanov, Salavat S.; Litvinov, Aleksey L.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6810–6816; doi:10.1039/c3dt50245g

data_7021286
_publ_section_title
;
 Molecular structure, optical and magnetic properties of metal-free
 phthalocyanine radical anions in crystalline salts
 (H2Pc&#x02D9;(-))(cryptand[2,2,2][Na(+)])&#x00B7;1.5C6H4Cl2 and
 (H2Pc&#x02D9;(-))(TOA(+))&#x00B7;C6H4Cl2 (TOA(+) is tetraoctylammonium
 cation).
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6810
_journal_page_last               6816
_journal_paper_doi               10.1039/c3dt50245g
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'(C32 H18 N8), (C18 H36 N2 Na O6), 1.5(C6 H4 Cl2)'
_chemical_formula_sum            'C59 H60 Cl3 N10 Na O6'
_chemical_formula_weight         1134.51
_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 and WinGX routine-INITIALISE'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.685(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5237(6)
_cell_length_b                   24.7015(14)
_cell_length_c                   17.8755(10)
_cell_measurement_reflns_used    20511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.6738
_cell_measurement_theta_min      1.6455
_cell_volume                     5502.7(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_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      120(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46209
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11651
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0426P)^2^+4.7201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                9067
_reflns_number_total             11651
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50245g.txt
_cod_data_source_block           (H2Pc)_(CryptNa)_1.5(C6H4Cl2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7021286