A promising cation of 4-aminofurazan-3-carboxylic acid amidrazone in desensitizing energetic materials
Zhang, Jichuan; Wang, Zhenyuan; Hsieh, Yunhao; Wang, Binshen; Huang, Haifeng; Yang, Jun; Zhang, Jiaheng; RSC Advances 10 (2020) 2519–2525; doi:10.1039/C9RA09555A

data_7239755
_publ_section_title
;
 A promising cation of 4-aminofurazan-3-carboxylic acid amidrazone in
 desensitizing energetic materials
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2519
_journal_page_last               2525
_journal_paper_doi               10.1039/C9RA09555A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '2(C3 H6 N6 O)'
_chemical_formula_sum            'C6 H12 N12 O2'
_chemical_formula_weight         284.28
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-05-15 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.902(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.6422(9)
_cell_length_b                   21.241(4)
_cell_length_c                   15.081(3)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.879
_cell_volume                     1160.5(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3547
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         1.918
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1573 before and 0.0836 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1922 before and 0.0689 after correction.
 The Ratio of minimum to maximum transmission is 0.41.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 18610 reflections, Rint = 0.1005
 (7302 with I > 3sig(I), Rint = 0.0759)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.026(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1553P)^2^+0.6257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2265
_reflns_number_total             3547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09555a2.cif
_cod_data_source_block           d8v17148
_cod_depositor_comments
'Adding full bibliography for 7239755--7239758.cif.'
_cod_database_code               7239755
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.588(4)
 0.412(4)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
3.a Rotating group:
 N3(H3A,H3B), N4(H4A,H4B), N6(H6A,H6B), N10(H10A,H10B)
3.b X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
;
_shelx_res_checksum              95491
_olex2_submission_special_instructions 'No special instructions were received'