C-H activation and nucleophilic substitution in a photochemically generated high valent iron complex.
Lim, Jia Hui; Engelmann, Xenia; Corby, Sacha; Ganguly, Rakesh; Ray, Kallol; Soo, Han Sen; Chemical science 9 (2018) 3992–4002; doi:10.1039/c7sc05378a

data_1549122
_publ_section_title
;
 C-H activation and nucleophilic substitution in a photochemically
 generated high valent iron complex.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              3992
_journal_page_last               4002
_journal_paper_doi               10.1039/c7sc05378a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C69 H54 Fe N6 O4 P2'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
;
2017-03-02 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+16.3472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7972
_reflns_number_total             9856
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_cod_data_source_file            c7sc05378a2.cif
_cod_data_source_block           shs225s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549122.cif.
;
_cod_database_code               1549122
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.668
_shelx_res_checksum              67462
_shelx_hkl_checksum              23680