Novel strategies for synthesizing energetic materials based on BTO with improved performances.
Zhang, Jinhao; Jin, Bo; Peng, Rufang; Niu, Chunhuan; Xiao, Lipengcheng; Guo, Zhicheng; Zhang, Qingchun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11848–11854; doi:10.1039/c9dt02334h

data_7700455
_publ_section_title
;
 Novel strategies for synthesizing energetic materials based on BTO with
 improved performances.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11848
_journal_page_last               11854
_journal_paper_doi               10.1039/c9dt02334h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C12 H20 N20 O6'
_chemical_formula_weight         540.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-02 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.675(10)
_cell_angle_beta                 95.669(9)
_cell_angle_gamma                98.072(8)
_cell_formula_units_Z            1
_cell_length_a                   3.7719(4)
_cell_length_b                   10.4109(10)
_cell_length_c                   14.7027(19)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2030
_cell_measurement_theta_min      4.7410
_cell_volume                     544.69(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2586
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        65.986
_diffrn_reflns_theta_max         65.986
_diffrn_reflns_theta_min         4.678
_exptl_absorpt_coefficient_mu    1.171
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1073
_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^)+(0.0212P)^2^+7.4320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1443
_reflns_number_total             1862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02334h2.cif
_cod_data_source_block           32
_cod_depositor_comments
'Adding full bibliography for 7700455--7700459.cif.'
_cod_database_code               7700455
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              28126