Cocrystallization of Binuclear Iron(III) Porphyrins with C60: Bending of μ-O{FeIII(Octaethylporphyrin)} and the First Structure of the Iron(III) Octaethyloxophlorin Dimer
Lee, Hon Man; Olmstead, Marilyn M.; Gross, Garrett G.; Balch, Alan L.; Crystal Growth & Design 3 (2003) 691–; doi:10.1021/cg030013z

data_4505676
_publ_section_title
;
 Cocrystallization of Binuclear Iron(III) Porphyrins with C60:&#x2009;
 Bending of \m-O{FeIII(Octaethylporphyrin)} and the First Structure of the
 Iron(III) Octaethyloxophlorin Dimer
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              691
_journal_paper_doi               10.1021/cg030013z
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C216 H110 Fe2 N8 O2'
_chemical_formula_weight         2960.82
_chemical_name_common            2C60^.^{Fe(OEPO)}~2~^.^4benzene
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                89.645(2)
_cell_angle_beta                 73.061(2)
_cell_angle_gamma                78.488(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9535(14)
_cell_length_b                   14.3027(14)
_cell_length_c                   18.0856(18)
_cell_measurement_reflns_used    2797
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.2
_cell_volume                     3378.1(6)
_computing_cell_refinement       'Bruker SAINT/SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.1675
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33230
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         13291
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                6221
_reflns_number_total             13291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg030013z_s2.cif
_cod_data_source_block           hml71
_cod_database_code               4505676