Synthesis and characterization of new energetic derivatives containing a high nitrogen content moiety and picryl group: a new strategy for incorporating the picryl functionality
Wu, Bo; Yang, Hongwei; Wang, Zhixin; Lin, Qiuhan; Ju, Xuehai; Lu, Chunxu; Cheng, Guangbin; RSC Adv. 4 (2014) 53282–; doi:10.1039/C4RA08084J

data_7235714
_publ_section_title
;
 Synthesis and characterization of new energetic derivatives containing a
 high nitrogen content moiety and picryl group: a new strategy for
 incorporating the picryl functionality
;
_journal_issue                   95
_journal_name_full               'RSC Adv.'
_journal_page_first              53282
_journal_paper_doi               10.1039/C4RA08084J
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C8 H8 N8 O9'
_chemical_formula_weight         360.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.333(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6205(13)
_cell_length_b                   10.4858(7)
_cell_length_c                   15.8252(10)
_cell_measurement_temperature    172(2)
_cell_volume                     2723.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14753
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9656
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                2874
_reflns_number_total             4767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08084j2.cif
_cod_data_source_block           2
_cod_database_code               7235714