Fe(III) Bipyrrolidine Phenoxide Complexes and Their Oxidized Analogues.
Chiang, Linus; Savard, Didier; Shimazaki, Yuichi; Thomas, Fabrice; Storr, Tim; Inorganic chemistry 53 (2014) 5810–5819; doi:10.1021/ic500663x

data_4338393
_publ_section_title
;
 Fe(III) Bipyrrolidine Phenoxide Complexes and Their Oxidized Analogues.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5810
_journal_page_last               5819
_journal_paper_doi               10.1021/ic500663x
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H44 Cl4 Fe N3 O'
_chemical_formula_sum            'C30 H44 Cl4 Fe N3 O'
_chemical_formula_weight         660.33
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.399(2)
_cell_length_b                   24.101(4)
_cell_length_c                   26.777(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      3.17
_cell_volume                     9292(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            106897
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             3231
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         27373
_refine_ls_number_restraints     1500
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0695P] where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                15133
_reflns_number_total             27373
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ic500663x_si_002.cif
_cod_data_source_block           RRFeL2Cl2
_cod_depositor_comments
'Adding full bibliography for 4338391--4338394.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4338393
_reflns_ls_number_total          27373