Oxygenative aromatic ring cleavage of 2-aminophenol with dioxygen catalyzed by a nonheme iron complex: catalytic functional model of 2-aminophenol dioxygenases.
Chatterjee, Sayanti; Paine, Tapan Kanti; Inorganic chemistry 54 (2015) 1720–1727; doi:10.1021/ic502658p

data_4342333
_publ_section_title
;
 Oxygenative aromatic ring cleavage of 2-aminophenol with dioxygen
 catalyzed by a nonheme iron complex: catalytic functional model of
 2-aminophenol dioxygenases.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1720
_journal_page_last               1727
_journal_paper_doi               10.1021/ic502658p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C40 H42 Cl4 Fe2 N6'
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_chemical_name_systematic
; 
 ? 
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'ORTEP 3V2'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1776
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;The unit cell contains four disordered dichloromethane and four methanol molecules which have been 
treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.575
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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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                1719
_reflns_number_total             2202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502658p_si_002.cif
_cod_data_source_block           0611_sqr
_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.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342333.cif.
;
_cod_original_cell_volume        4322.3(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4342333