A comparative study of the structures, thermal stabilities and energetic performances of two energetic regioisomers: 3(4)-(4-aminofurazan-3-yl)-4(3)-(4-nitrofurazan-3-yl)furoxan
Zhang, Jiarong; Bi, Fuqiang; Zhai, Lianjie; Huo, Huan; Yang, Zhi; Wang, Bozhou; RSC Advances 10 (2020) 31800–31807; doi:10.1039/D0RA06186G

data_7241142
_publ_section_title
;
 A comparative study of the structures, thermal stabilities and energetic
 performances of two energetic regioisomers:
 3(4)-(4-aminofurazan-3-yl)-4(3)-(4-nitrofurazan-3-yl)furoxan
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              31800
_journal_page_last               31807
_journal_paper_doi               10.1039/D0RA06186G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C6 H2 N8 O6'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
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_cell_angle_gamma                82.972(19)
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_cell_length_b                   9.187(11)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.62
_cell_volume                     551.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
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_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9767
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_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
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_refine_ls_extinction_coef       0.09(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.2678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                1678
_reflns_number_total             1911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra06186g2.cif
_cod_data_source_block           xb0266_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241141--7241142.cif.
;
_cod_original_cell_volume        551.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7241142