Design, preparation, and combustion performance of energetic catalysts based on transition metal ions (Cu2+, Co2+, Fe2+) and 3-aminofurazan-4-carboxylic acid
Liu, Wei; Xu, Yuangang; Zhang, Yulong; Zheng, Hanyue; Gou, Xiaodong; Xiao, Fei; RSC Advances 13 (2023) 26563–26573; doi:10.1039/D3RA03585A

data_7247334
_publ_section_title
;
 Design, preparation, and combustion performance of energetic catalysts
 based on transition metal ions (Cu2+, Co2+, Fe2+) and
 3-aminofurazan-4-carboxylic acid
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              26563
_journal_page_last               26573
_journal_paper_doi               10.1039/D3RA03585A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C6 H16 Co N6 O12'
_chemical_formula_weight         423.18
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4342(7)
_cell_length_b                   17.7202(19)
_cell_length_c                   6.5370(7)
_cell_measurement_reflns_used    7674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.611
_cell_measurement_theta_min      3.116
_cell_volume                     745.32(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9088
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                694
_reflns_number_total             723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ra03585a2.cif
_cod_data_source_block           111
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               7247334