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_7047348
_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         'C4 H4 N10 O4, 2(H2 O)'
_chemical_formula_sum            'C4 H8 N10 O6'
_chemical_formula_weight         292.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-06 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9661(7)
_cell_length_b                   6.7936(6)
_cell_length_c                   18.1976(17)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      3.00
_cell_volume                     1108.45(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9606
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.490
_diffrn_reflns_theta_min         3.743
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       sheet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -5.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0707
_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^)+(0.0693P)^2^+3.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1894
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1532
_reflns_number_total             2045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03126f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7047347--7047348.cif.'
_cod_database_code               7047348
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              41060