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_4337573
_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            'C60 H83 Fe Li N3 O4 P'
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_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
_audit_creation_method           SHELXL-2013
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_cell_angle_gamma                92.858(2)
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_cell_length_a                   12.8241(14)
_cell_length_b                   22.320(2)
_cell_length_c                   22.456(3)
_cell_measurement_temperature    105(2)
_cell_volume                     6056.2(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    0.319
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             2160
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         21252
_refine_ls_number_restraints     48
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_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0261P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
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_reflns_threshold_expression     'I > 2\s(I)'
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