Multiple, disparate redox pathways exhibited by a tris(pyrrolido)ethane iron complex.
Sazama, Graham T.; Betley, Theodore A.; Inorganic chemistry 53 (2014) 269–281; doi:10.1021/ic402210j

data_4337570
_publ_section_title
;
 Multiple, disparate redox pathways exhibited by a tris(pyrrolido)ethane
 iron complex.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              269
_journal_page_last               281
_journal_paper_doi               10.1021/ic402210j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C140 H178.1 Fe2 Li2 N10 O8'
_chemical_formula_weight         2254.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                93.380(5)
_cell_angle_beta                 95.440(5)
_cell_angle_gamma                90.334(8)
_cell_formula_units_Z            2
_cell_length_a                   12.082(4)
_cell_length_b                   12.281(3)
_cell_length_c                   41.471(12)
_cell_measurement_temperature    293(2)
_cell_volume                     6115(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1586
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            43362
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.300
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00170(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         21307
_refine_ls_number_restraints     1201
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.1281
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+40.9970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2618
_refine_ls_wR_factor_ref         0.2978
_reflns_number_gt                11114
_reflns_number_total             21307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402210j_si_001.cif
_cod_data_source_block           gts047
_cod_original_formula_sum        'C140 H178.10 Fe2 Li2 N10 O8'
_cod_database_code               4337570