Amino-nitramino functionalized triazolotriazines: a good balance between high energy and low sensitivity.
Ma, Jinchao; Cheng, Guangbin; Ju, Xuehai; Yi, Zhenxin; Zhu, Shunguan; Zhang, Zaichao; Yang, Hongwei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14483–14490; doi:10.1039/c8dt03126f

data_7047347
_publ_section_title
;
 Amino-nitramino functionalized triazolotriazines: a good balance between
 high energy and low sensitivity.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14483
_journal_page_last               14490
_journal_paper_doi               10.1039/c8dt03126f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(H4 N), C4 H2 N10 O4, 3(H2 O)'
_chemical_formula_sum            'C4 H16 N12 O7'
_chemical_formula_weight         344.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-16 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    173(2)
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_cell_volume                     1373.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7267
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
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_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         2.875
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.9942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1590
_reflns_number_total             2492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03126f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047347--7047348.cif.'
_cod_original_cell_volume        1373.7(3)
_cod_database_code               7047347
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.955
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_shelx_res_checksum              87355