Redox and photoinduced electron-transfer properties in short distance organoboryl ferrocene-subphthalocyanine dyads.
Maligaspe, Eranda; Hauwiller, Matthew R.; Zatsikha, Yuriy V.; Hinke, Jonathan A.; Solntsev, Pavlo V.; Blank, David A.; Nemykin, Victor N.; Inorganic chemistry 53 (2014) 9336–9347; doi:10.1021/ic5014544

data_4340648
_publ_section_title
;
 Redox and photoinduced electron-transfer properties in short distance
 organoboryl ferrocene-subphthalocyanine dyads.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9336
_journal_page_last               9347
_journal_paper_doi               10.1021/ic5014544
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C34 H21 B Fe N6'
_chemical_formula_sum            'C34 H21 B Fe N6'
_chemical_formula_weight         580.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-10-31 # Formatted by publCIF

;
_cell_angle_alpha                102.901(7)
_cell_angle_beta                 105.917(8)
_cell_angle_gamma                107.811(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0410(4)
_cell_length_b                   11.8991(5)
_cell_length_c                   12.3514(8)
_cell_measurement_reflns_used    12001
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1272.83(17)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku RAXIS conversion'
_diffrn_measurement_method       'profile data from \w scan'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.055908
_diffrn_orient_matrix_UB_12      0.061170
_diffrn_orient_matrix_UB_13      0.083167
_diffrn_orient_matrix_UB_21      -0.000753
_diffrn_orient_matrix_UB_22      0.070547
_diffrn_orient_matrix_UB_23      -0.031201
_diffrn_orient_matrix_UB_31      -0.097683
_diffrn_orient_matrix_UB_32      -0.007816
_diffrn_orient_matrix_UB_33      0.009832
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.6289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4167
_reflns_number_total             5785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5014544_si_002.cif
_cod_data_source_block           SubPcBFc
_cod_depositor_comments
'Adding full bibliography for 4340648--4340649.cif.'
_cod_original_cell_volume        1272.83(14)
_cod_database_code               4340648
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.884
_shelxl_version_number           2013-4
_shelx_res_checksum              14031
_shelx_hkl_checksum              11319