The new role of 1,1-diamino-2,2-dinitroethylene (FOX-7): two unexpected reactions
Zhou, Tianhong; Li, Yanfeng; Xu, Kangzhen; Song, Jirong; Zhao, Fengqi; New J. Chem. 41 (2017) 168–; doi:10.1039/C6NJ03370A

data_7055871
_publ_section_title
;
 The new role of 1,1-diamino-2,2-dinitroethylene (FOX-7): two unexpected
 reactions
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              168
_journal_paper_doi               10.1039/C6NJ03370A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C3 H5 N5 O2'
_chemical_formula_weight         143.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.676(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8235(16)
_cell_length_b                   16.595(7)
_cell_length_c                   9.641(4)
_cell_measurement_temperature    296(2)
_cell_volume                     603.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2941
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9542
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                771
_reflns_number_total             1078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03370a2.cif
_cod_data_source_block           xb8109
_cod_depositor_comments          'Adding full bibliography for 7055871.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7055871