Formyl azido substituted nitro hexaazaisowurtzitane – synthesis, characterization and energetic properties
Dong, Kai; Wang, Yuan; Gong, Xu-Bin; Zhang, Jing; Sun, Cheng-Hui; Pang, Si-Ping; New Journal of Chemistry 37 (2013) 3685–; doi:10.1039/c3nj00532a

data_7053188
_publ_section_title
;
 Formyl azido substituted nitro hexaazaisowurtzitane -- synthesis,
 characterization and energetic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3685
_journal_paper_doi               10.1039/c3nj00532a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C10 H10 N16 O11'
_chemical_formula_weight         530.34
_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
;
2013-06-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.685(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.161(2)
_cell_length_b                   13.007(2)
_cell_length_c                   23.346(4)
_cell_measurement_temperature    153(2)
_cell_volume                     3927.2(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34423
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0595P)^2^+5.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                9082
_reflns_number_total             10508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00532a.txt
_cod_data_source_block           bo1
_cod_original_cell_volume        3927.1(11)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7053188