An Ultra-Stable Oxoiron(IV) Complex and Its Blue Conjugate Base.
England, Jason; Bigelow, Jennifer O; Van Heuvelen, Katherine M; Farquhar, Erik R; Martinho, Marléne; Meier, Katlyn K; Frisch, Jonathan R; Münck, Eckard; Que, Jr, Lawrence; Chemical science (Royal Society of Chemistry : 2010) 5 (2014) 1204–1215; doi:10.1039/C3SC52755G

data_1513665
_publ_section_title
;
 An Ultra-Stable Oxoiron(IV) Complex and Its Blue Conjugate Base.
;
_journal_issue                   3
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              1204
_journal_page_last               1215
_journal_paper_doi               10.1039/C3SC52755G
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C17 H37 Fe N5 O2, 2(C F3 O3 S)'
_chemical_formula_sum            'C19 H37 F6 Fe N5 O8 S2'
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_chemical_name_common            07217a
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.500(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4264(12)
_cell_length_b                   11.0862(10)
_cell_length_c                   20.4399(19)
_cell_measurement_reflns_used    2845
_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      2.47
_cell_volume                     2807.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_number            6431
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_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
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_refine_ls_R_factor_all          0.0455
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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^)+(0.0431P)^2^+1.4286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                5224
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52755g.txt
_cod_data_source_block           07217a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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/automatic-downloads/current/RSC/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 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-10052/cifs/1513665.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1513665