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_7239758
_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 H7 N6 O), C3 N8 O3'
_chemical_formula_sum            'C9 H14 N20 O5'
_chemical_formula_weight         482.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-15 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.859(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8147(6)
_cell_length_b                   14.3240(11)
_cell_length_c                   10.2906(8)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.49
_cell_volume                     975.26(14)
_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 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12732
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.672
_diffrn_reflns_theta_min         2.485
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.8567.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 1040 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+1.1637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                3102
_reflns_number_total             4700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09555a2.cif
_cod_data_source_block           mo_d8v17149_0m
_cod_depositor_comments
'Adding full bibliography for 7239755--7239758.cif.'
_cod_database_code               7239758
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.989
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All N(H,H,H) groups
2.a Rotating group:
 N3(H3A,H3B)
2.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N9(H9A,H9B), N10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 N6(H6A,H6B,H6C), N12(H12A,H12B,H12C)
;
_shelx_res_checksum              28300
_olex2_submission_special_instructions 'No special instructions were received'