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_4340649
_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         '4(C36 H21 N6 Fe1 B1), C H2 Cl2'
_chemical_formula_sum            'C36.25 H21.5 B Cl0.5 Fe N6'
_chemical_formula_weight         625.48
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-11-02 # Formatted by publCIF
;
_cell_angle_alpha                71.365(5)
_cell_angle_beta                 89.078(6)
_cell_angle_gamma                71.701(5)
_cell_formula_units_Z            4
_cell_length_a                   13.2281(8)
_cell_length_b                   13.6458(9)
_cell_length_c                   19.1772(14)
_cell_measurement_reflns_used    15664
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.0
_cell_volume                     3100.6(4)
_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 (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details
;
scan:
    Number of images: 36
               Slice: -50.0000 - 130.0000
         Image width: 5.0000
            Exp time: 1200.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 30.0000
                 Phi: 270.0000
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 27
               Slice: -70.0000 - 65.0000
         Image width: 5.0000
            Exp time: 1200.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 30.0000
                 Phi: 90.0000
                 XTD: 127.4000
              2theta: 0.0000

;
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.013715
_diffrn_orient_matrix_UB_12      -0.074811
_diffrn_orient_matrix_UB_13      -0.003051
_diffrn_orient_matrix_UB_21      0.000703
_diffrn_orient_matrix_UB_22      0.029844
_diffrn_orient_matrix_UB_23      -0.054831
_diffrn_orient_matrix_UB_31      0.078787
_diffrn_orient_matrix_UB_32      -0.014312
_diffrn_orient_matrix_UB_33      0.006274
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28832
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         9817
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1429P)^2^+2.3174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5910
_reflns_number_total             9817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5014544_si_002.cif
_cod_data_source_block           subPcBCCFc_sq
_cod_depositor_comments
'Adding full bibliography for 4340648--4340649.cif.'
_cod_original_formula_sum        'C36.25 H21.50 B Cl0.50 Fe N6'
_cod_database_code               4340649
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2013-4
_shelx_res_checksum              15243
_shelx_hkl_checksum              1794
_shelx_fab_checksum              27502