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_4337571
_publ_section_title
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 Multiple, disparate redox pathways exhibited by a tris(pyrrolido)ethane
 iron complex.
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_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            'C70 H104 Fe Li N4 O5'
_chemical_formula_weight         1144.36
_space_group_IT_number           2
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_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                69.777(2)
_cell_angle_beta                 76.321(2)
_cell_angle_gamma                71.438(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9043(13)
_cell_length_b                   15.1780(16)
_cell_length_c                   20.739(2)
_cell_measurement_reflns_used    78310
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      2.34
_cell_volume                     3299.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      15(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer with CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78303
_diffrn_reflns_theta_full        14.27
_diffrn_reflns_theta_max         14.27
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1242
_refine_diff_density_max         0.768
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1284
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0073P)^2^+15.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                9047
_reflns_number_total             11319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402210j_si_001.cif
_cod_data_source_block           gts048
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337571