Energetic propane-1,3-diaminium and butane-1,4-diaminium salts of <i>N</i>,<i>N</i>'-dinitroethylenediazanide: syntheses, crystal structures and thermal properties
Roodt, Gerhard T.; Uprety, Bhawna; Levendis, Demetrius C.; Arderne, Charmaine; Acta Crystallographica Section C 75 (2019) 54–60; doi:10.1107/S2053229618017588

data_2021415
_publ_section_title
;
 Energetic propane-1,3-diaminium and butane-1,4-diaminium salts of
 <i>N</i>,<i>N</i>'-dinitroethylenediazanide: syntheses, crystal
 structures and thermal properties
;
_journal_coeditor_code           WQ3142
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              54
_journal_page_last               60
_journal_paper_doi               10.1107/S2053229618017588
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C3 H12 N2 2+, C2 H4 N4 O4 2-'
_chemical_formula_moiety         'C3 H12 N2 2+, C2 H4 N4 O4 2-'
_chemical_formula_sum            'C5 H16 N6 O4'
_chemical_formula_weight         224.24
_chemical_name_common            'Propylenediaminium ethylenedinitramine'
_chemical_name_systematic
;
Propane-1,3-diaminium (ethane-1,2-diyl)bis(nitroazanide)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3448(14)
_cell_length_b                   9.9435(13)
_cell_length_c                   16.9904(19)
_cell_measurement_reflns_used    2241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.201
_cell_measurement_theta_min      2.397
_cell_volume                     2085.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.397
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0437P)^2^+0.6333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1827
_reflns_number_total             2591
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_17ca_grcc5a_0ma
_cod_depositor_comments
'Adding full bibliography for 2021415--2021416.cif.'
_cod_database_code               2021415
_cod_database_fobs_code          2021415
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              4672
_shelx_res_checksum              54742