Elements as Direct Feedstocks for Organic Synthesis: Fe/I2/O2 for Diamination of 2-Cyclohexenones with 2-Aminopyrimidine and 2-Aminopyridines.
Nguyen, Thanh Binh; Corbin, Mathilde; Retailleau, Pascal; Ermolenko, Ludmila; Al-Mourabit, Ali; Organic letters 17 (2015) 4956–4959; doi:10.1021/acs.orglett.5b02340

data_1555303
_publ_section_title
;
 Elements as Direct Feedstocks for Organic Synthesis: Fe/I2/O2 for
 Diamination of 2-Cyclohexenones with 2-Aminopyrimidine and
 2-Aminopyridines.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              4956
_journal_page_last               4959
_journal_paper_doi               10.1021/acs.orglett.5b02340
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C10 H9 N3 O'
_chemical_formula_sum            'C10 H9 N3 O'
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_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.729(4)
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_cell_formula_units_Z            8
_cell_length_a                   17.897(3)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
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_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17349
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_diffrn_source                   'microsource mm003'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
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_exptl_absorpt_process_details   'REQAB (Rigaku, 2015)'
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.3599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2775
_reflns_number_total             4011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b02340_si_002.cif
_cod_data_source_block           mc0383
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1555303
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96416
_shelx_hkl_checksum              79195