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_4335755
_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         'C70 H53 Fe5 In N4, 4(C60)'
_chemical_formula_sum            'C310 H53 Fe5 In N4'
_chemical_formula_weight         4226.63
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-04-22 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.8912(7)
_cell_length_b                   36.8912(7)
_cell_length_c                   24.7083(17)
_cell_measurement_reflns_used    35308
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     33627(2)
_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  'SHELXL-2013 (Sheldrick, 2013)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
scan:
    Number of images: 178
               Slice: 49.0000 - 138.0000
         Image width: 0.5000
            Exp time: 240.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 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 Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.017362
_diffrn_orient_matrix_UB_12      0.006854
_diffrn_orient_matrix_UB_13      -0.029348
_diffrn_orient_matrix_UB_21      -0.016419
_diffrn_orient_matrix_UB_22      -0.020244
_diffrn_orient_matrix_UB_23      0.011113
_diffrn_orient_matrix_UB_31      -0.012798
_diffrn_orient_matrix_UB_32      0.016673
_diffrn_orient_matrix_UB_33      0.025557
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44013
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.086
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       prism
_exptl_crystal_F_000             16960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         3.903
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     760
_refine_ls_restrained_S_all      1.902
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1134
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3777
_refine_ls_wR_factor_ref         0.3848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7537
_reflns_number_total             8438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401163y_si_002_1.cif
_cod_data_source_block           InFcTFcP4C60
_cod_original_cell_volume        33627(3)
_cod_database_code               4335755
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.905
_shelxl_version_number           2013-2
_shelx_res_checksum              53113