High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.
Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.; Physical chemistry chemical physics : PCCP 25 (2023) 31646–31654; doi:10.1039/d3cp04526a

data_7247693
_publ_section_title
;
 High-pressure structural studies and pressure-induced sensitisation of
 3,4,5-trinitro-1<i>H</i>-pyrazole.
;
_journal_issue                   46
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              31646
_journal_page_last               31654
_journal_paper_doi               10.1039/d3cp04526a
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C3 H N5 O6'
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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_audit_update_record
;
2021-12-16 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
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'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.6636P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp04526a2.cif
_cod_data_source_block           2tnp_p04
_cod_depositor_comments
;
Adding full bibliography for 7247689--7247697.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C9 H3 N15 O18'
_cod_original_formula_weight         609.26
_cod_original_formula_moiety         '3(C3 H N5 O6)'
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_olex2_refinement_description
;
;
_shelx_res_checksum              45066
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_olex2_submission_special_instructions 'No special instructions were received'