Synthesis of Energetic Salts Containing Three Heterocyclic Anions by One-Pot Condensation Reaction
Peng, Panpan; Hu, Baoping; Lu, Feipeng; Du, Yao; Zhao, Chaofeng; Su, Hui; zhang, pengcheng; Li, Sheng-Hua; Pang, Si-Ping; New Journal of Chemistry 43 (2019) 19069–19074; doi:10.1039/C9NJ03857D

data_7059014
_publ_section_title
;
 Synthesis of Energetic Salts Containing Three Heterocyclic Anions by
 One-Pot Condensation Reaction
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19069
_journal_page_last               19074
_journal_paper_doi               10.1039/C9NJ03857D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'C12 H21 N12, 3(C7 H7 O3 S), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C35 H54 N12 O13 S3'
_chemical_formula_weight         947.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-09 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.977(2)
_cell_angle_beta                 103.848(2)
_cell_angle_gamma                95.964(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1319(5)
_cell_length_b                   16.1033(9)
_cell_length_c                   16.1653(10)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.91
_cell_volume                     2293.4(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.1194
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27183
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5213
_reflns_number_total             8380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03857d2.cif
_cod_data_source_block           1
_cod_database_code               7059014
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              74150