N-(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design
Palysaeva, Nadezhda V.; Gladyshkin, Aleksei G.; Vatsadze, Irina A.; Suponitsky, Kyrill Yu.; Dmitriev, Dmitry E.; Sheremetev, Aleksei B.; Organic Chemistry Frontiers 6 (2019) 249–; doi:10.1039/C8QO01173G

data_1554529
_publ_section_title
;
 N-(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse
 explosophoric building blocks for energetic compound design
;
_journal_issue                   2
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              249
_journal_paper_doi               10.1039/C8QO01173G
_journal_volume                  6
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C5 H4 F N5 O6'
_chemical_formula_sum            'C5 H4 F N5 O6'
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_audit_update_record
;
2018-10-20 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_collection       'APEX (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      100(2)
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_refine_ls_abs_structure_details
;
 Flack x determined using 556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1475
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_cod_data_source_block           comp13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'Unk' was changed
to 'unk' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_cell_volume        464.02(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1554529
_shelxl_version_number           2014/6
_shelx_res_checksum              28484
_shelx_hkl_checksum              87861