Synthesis, Characterization, and Electron-Transfer Processes in Indium Ferrocenyl-Containing Porphyrins and Their Fullerene Adducts
Samantha J. Dammer; Pavlo V. Solntsev; Jared R. Sabin; Victor N. Nemykin; Inorganic Chemistry 52 (2013) 9496–9510; doi:10.1021/ic401163y

data_4335756
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Minnesota Duluth
1039 University Drive
Duluth, MN 55812, USA
;
_publ_contact_author_email       vnemykin@d.umn.edu
_publ_contact_author_name        'Victor N. Nemykin'
_publ_section_title
;
 Synthesis, Characterization, and Electron-Transfer Processes in Indium
 Ferrocenyl-Containing Porphyrins and Their Fullerene Adducts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9496
_journal_page_last               9510
_journal_paper_doi               10.1021/ic401163y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C60 H44 Cl Fe4 In N4, 0.84(C7 H8)'
_chemical_formula_sum            'C65.9 H50.75 Cl Fe4 In N4'
_chemical_formula_weight         1272.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_audit_update_record
;
2013-04-22 # Formatted by publCIF
;
_cell_angle_alpha                82.613(6)
_cell_angle_beta                 81.185(6)
_cell_angle_gamma                76.854(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2415(3)
_cell_length_b                   15.3866(3)
_cell_length_c                   16.2741(11)
_cell_measurement_reflns_used    73234
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     2695.9(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73234
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.8342
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         12285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0313P)^2^+5.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                11184
_reflns_number_total             12285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401163y_si_002_2.cif
_cod_data_source_block           InClTFcP
_cod_original_formula_sum        'C65.90 H50.75 Cl Fe4 In N4'
_cod_database_code               4335756