Tri- and Hexaferrocenyl- Substituted Subphthalocyanines in Quest for the Optimum Electron Donor-Acceptor Distance
Fernandez Ariza, Javier; Krick Calderon, Rafael M.; Perles, Josefina; Rodriguez Morgade, Maria Salome; Guldi, Dirk M.; Torres, Tomás; Chem. Commun.  (2017) –; doi:10.1039/C7CC04726F

data_7120352
_publ_section_title
;
 Tri- and Hexaferrocenyl- Substituted Subphthalocyanines in Quest for the
 Optimum Electron Donor-Acceptor Distance
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04726F
_journal_year                    2017
_chemical_formula_moiety         'C94 H73 B Fe6 N6 O, C60, 3.125 C7H8'
_chemical_formula_sum            'C175.88 H98 B Fe6 N6 O'
_chemical_formula_weight         2657.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-05-22 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.644(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5020(12)
_cell_length_b                   24.5206(13)
_cell_length_c                   26.9051(17)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      25.9354
_cell_measurement_theta_min      2.2294
_cell_volume                     11632.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            145221
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5457
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_refine_diff_density_max         6.232
_refine_diff_density_min         -1.849
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         21316
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.5000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4650
_refine_ls_wR_factor_ref         0.5416
_reflns_number_gt                14038
_reflns_number_total             21316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04726f2.cif
_cod_data_source_block           Fc6SubPcSQ
_cod_database_code               7120352
_shelx_res_checksum              44607
_shelx_fab_checksum              60104