Asymmetric nitrogen-rich energetic materials resulting from the combination of tetrazolyl, dinitromethyl and (1,2,4-oxadiazol-5-yl)nitroamino groups with furoxan.
Liu, Yingle; He, Chunlin; Tang, Yongxing; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16558–16566; doi:10.1039/c8dt03616k

data_7047925
_publ_section_title
;
 Asymmetric nitrogen-rich energetic materials resulting from the
 combination of tetrazolyl, dinitromethyl and
 (1,2,4-oxadiazol-5-yl)nitroamino groups with furoxan.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16558
_journal_page_last               16566
_journal_paper_doi               10.1039/c8dt03616k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C4 N8 O6, 2(H4 N)'
_chemical_formula_sum            'C4 H8 N10 O6'
_chemical_formula_weight         292.20
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;
2018-08-07 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                73.599(2)
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_cell_angle_gamma                65.465(2)
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_cell_measurement_temperature    150(2)
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_cell_volume                     553.46(4)
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;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'Photon 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
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_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.832
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_diffrn_reflns_point_group_measured_fraction_full 0.832
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_diffrn_reflns_theta_full        67.679
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_exptl_crystal_colour            'clear colorless'
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_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.091
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_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.111
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_refine_ls_number_reflns         1795
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_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1660
_reflns_number_total             1795
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7047922--7047925.cif.'
_cod_database_code               7047925
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.776
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