A “Green” High-initiation-power Primary Explosive: Synthesis, 3D Structure and Energetic Properties of Dipotassium 3,4-Bis(3-dinitromethylfurazan-4-oxy)furazan
Zhai, Lian-jie; Fan, Xuezhong; Wang, Bozhou; Bi, Fuqiang; Li, Yanan; Zhu, Yanlong; RSC Adv.  (2015) –; doi:10.1039/C5RA09822J

data_7220857
_publ_section_title
;
 A &#x201C;Green&#x201D; High-initiation-power Primary Explosive:
 Synthesis, 3D Structure and Energetic Properties of Dipotassium
 3,4-Bis(3-dinitromethylfurazan-4-oxy)furazan
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09822J
_journal_year                    2015
_chemical_formula_moiety         'C4 H5 F N6 O10'
_chemical_formula_sum            'C4 H5 F N6 O10'
_chemical_formula_weight         316.12
_chemical_name_common            TNE-FDNA
_chemical_name_systematic
'2,2,2-trinitroethyl 2-fluoro-2,2-dinitroethylamine'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                TNE-FDNA_ix245_Rest
_audit_creation_date
;
'Fri Jun 07 19:17:24 2013'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
2013-06-21 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5686(10)
_cell_length_b                   5.9732(4)
_cell_length_c                   20.0793(15)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9670
_cell_measurement_theta_min      4.5630
_cell_volume                     2227.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
Plot Program for Crystal Structure Illustrations, Oak Ridge National
Laboratory, 1996). Windows version 2.02 (L. J. Farrugia, J. Appl. Cryst
(1997), 30, 565.

'DIAMOND 3.2g (Brandenburg; Crystal Impact GbR, Bonn, Germany, 2010)'
;
_computing_publication_material
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -1.00  103.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   79.0000    0.0000 104

  2 omega   -1.00  103.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   79.0000  120.0000 104

  3 omega  -65.00   39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000   80.0000  250.0000 104

;
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_orient_matrix_UB_11      0.0095399000
_diffrn_orient_matrix_UB_12      0.0079882000
_diffrn_orient_matrix_UB_13      0.1118549000
_diffrn_orient_matrix_UB_21      -0.0361871000
_diffrn_orient_matrix_UB_22      0.0089589000
_diffrn_orient_matrix_UB_23      0.0226427000
_diffrn_orient_matrix_UB_31      -0.0074718000
_diffrn_orient_matrix_UB_32      -0.0332378000
_diffrn_orient_matrix_UB_33      0.0328360000
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14438
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.12
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.8856(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.3057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                5149
_reflns_number_total             6265
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra09822j2.cif
_cod_data_source_block           ix245
_cod_original_sg_symbol_H-M      'P n a 2 1'
_cod_database_code               7220857