Polynitro-Functionalized Triazolylfurazanate Triaminoguanidine: Novel Green Primary Explosive with Insensitive Nature.
Ma, Jinchao; Tang, Jie; Yang, Hongwei; Yi, Zhenxin; Wu, Ganggang; Zhu, Shunguan; Zhang, Wenchao; Li, Yanchun; Cheng, Guangbin; ACS applied materials & interfaces 11 (2019) 26053–26059; doi:10.1021/acsami.9b08363

data_4514447
_publ_section_title
;
 Polynitro-Functionalized Triazolylfurazanate Triaminoguanidine: Novel
 Green Primary Explosive with Insensitive Nature.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              26053
_journal_page_last               26059
_journal_paper_doi               10.1021/acsami.9b08363
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         '2(C5 H2 N9 O7), 1.5(H4 O2), 2(C H8 N5)'
_chemical_formula_sum            'C12 H26 N28 O17'
_chemical_formula_weight         834.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.532(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.537(3)
_cell_length_b                   6.5494(10)
_cell_length_c                   27.351(4)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.209
_cell_measurement_theta_min      2.343
_cell_volume                     3114.3(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5414
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.253
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_correction_T_min  0.560847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 30434 reflections, Rint = 0.2018
 (13627 with I > 3sig(I), Rint = 0.1714)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0978
_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^)+(0.1276P)^2^+45.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2240
_reflns_number_total             2796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b08363_si_002.cif
_cod_data_source_block           tj-mjc
_cod_original_cell_volume        3114.4(8)
_cod_database_code               4514447
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9130(19)
 0.0870(19)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Sof: H9A(0.5) H9B(0.5)
4.a Free rotating group:
 O9(H9A,H9B), O8(H8A,H8B)
4.b Rotating group:
 N12(H12A,H12B)
4.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N6(H6), N11(H11), N13(H13)
4.d X=CH2 refined with riding coordinates:
 N10(H10A,H10B), N14(H14A,H14B)
;
_olex2_submission_special_instructions 'No special instructions were received'