Reductive Activation of O2 by Non-Heme Iron(II) Benzilate Complexes of N4 Ligands: Effect of Ligand Topology on the Reactivity of O2-Derived Oxidant.
Chakraborty, Biswarup; Jana, Rahul Dev; Singh, Reena; Paria, Sayantan; Paine, Tapan Kanti; Inorganic chemistry 56 (2017) 359–371; doi:10.1021/acs.inorgchem.6b02282

data_4344938
_publ_section_title
;
 Reductive Activation of O2 by Non-Heme Iron(II) Benzilate Complexes of N4
 Ligands: Effect of Ligand Topology on the Reactivity of O2-Derived
 Oxidant.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              359
_journal_page_last               371
_journal_paper_doi               10.1021/acs.inorgchem.6b02282
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C54 H43 B Fe N4 O3'
_chemical_formula_weight         862.58
_chemical_name_systematic
; 
 ? 
;
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_cell_length_c                   31.273(3)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_theta_max         24.62
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_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_platon_squeeze_details
;
The structure contains solvent molecules as diffuse electronic contribution over the void space
;
_refine_diff_density_max         1.833
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_refine_ls_R_factor_all          0.0899
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+43.5167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                6302
_reflns_number_total             8309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02282_si_004.cif
_cod_data_source_block           sp74p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-SCan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4344937--4344940.cif.
;
_cod_original_cell_volume        9966.5(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4344938