Photoinduced Charge Transfer in Short-Distance Ferrocenylsubphthalocyanine Dyads
Pavlo V. Solntsev; Katelynn L. Spurgin; Jared R. Sabin; Ahmed A. Heikal; Victor N. Nemykin; Inorganic Chemistry 51 (2012) 6537–6547; doi:10.1021/ic3000608

data_4329426
_publ_contact_author_address
;
University of Minnesota Duluth
Department of Chemistry and Biochemistry
329 Chem
1039 University Dr
Duluth, MN 55812, USA
;
_publ_contact_author_email       vnemykin@d.umn.edu
_publ_contact_author_name        'Victor V. Nemykin'
_publ_contact_author_phone       +1-218-726-6729
_publ_section_title
;
 Photoinduced Charge Transfer in Short-Distance
 Ferrocenylsubphthalocyanine Dyads
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6537
_journal_page_last               6547
_journal_paper_doi               10.1021/ic3000608
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 B Cl N6'
_chemical_formula_sum            'C24 H12 B Cl N6'
_chemical_formula_weight         430.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1224(2)
_cell_length_b                   14.8449(10)
_cell_length_c                   10.32830(10)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      70.0
_cell_measurement_theta_min      7.0
_cell_volume                     1858.64(13)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
; 
scan: 
    Number of images: 36 
               Slice: 20.0000 - 200.0000 
         Image width: 5.0000 
            Exp time: 900.0000 
       Rotation axis: Omega 
               Omega: 0.0000 
                 Chi: 54.0000 
                 Phi: 90.0000 
                 XTD: 127.4000 
              2theta: 0.0688 
scan: 
    Number of images: 33 
               Slice: 23.0000 - 188.0000 
         Image width: 5.0000 
            Exp time: 900.0000 
       Rotation axis: Omega 
               Omega: 0.0000 
                 Chi: 0.0000 
                 Phi: 180.0000 
                 XTD: 127.4000 
              2theta: 0.0688 
scan: 
    Number of images: 34 
               Slice: 22.0000 - 192.0000 
         Image width: 5.0000 
            Exp time: 900.0000 
       Rotation axis: Omega 
               Omega: 0.0000 
                 Chi: 54.0000 
                 Phi: 270.0000 
                 XTD: 127.4000 
              2theta: 0.0688 
scan: 
    Number of images: 6 
               Slice: 20.0000 - 50.0000 
         Image width: 5.0000 
            Exp time: 900.0000 
       Rotation axis: Omega 
               Omega: 0.0000 
                 Chi: 0.0000 
                 Phi: 0.0000 
                 XTD: 127.4000 
              2theta: 0.0688 
 
;
_diffrn_measurement_device_type  'Rigaku RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.048581
_diffrn_orient_matrix_UB_12      -0.071159
_diffrn_orient_matrix_UB_13      -0.004325
_diffrn_orient_matrix_UB_21      0.060783
_diffrn_orient_matrix_UB_22      0.034169
_diffrn_orient_matrix_UB_23      -0.044394
_diffrn_orient_matrix_UB_31      0.057616
_diffrn_orient_matrix_UB_32      0.023953
_diffrn_orient_matrix_UB_33      0.050481
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12595
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         7.31
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1121P)^2^+1.7618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                1302
_reflns_number_total             1756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3000608_si_002_2.cif
_cod_data_source_block           a0011
_cod_database_code               4329426