catena-Poly[[bis(diaqualithium)]-μ4-3,3′,5,5′-tetranitro-4,4′-bipyrazole-1,1′-diido]: a new moisture-insensitive alkali-metal energetic salt with a well-defined network structure
Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Krautscheid, Harald; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023005339

data_2022779
_publ_section_title
;
 catena-Poly[[bis(diaqualithium)]-\m4-3,3&#x2032;,5,5&#x2032;-tetranitro-4,4&#x2032;-bipyrazole-1,1&#x2032;-diido]:
 a new moisture-insensitive alkali-metal energetic salt with a
 well-defined network structure
;
_journal_coeditor_code           PK2688
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023005339
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Li2 (C6 N8 O8) (H2 O)4]'
_chemical_formula_moiety         'C6 H8 Li2 N8 O12'
_chemical_formula_sum            'C6 H8 Li2 N8 O12'
_chemical_formula_weight         398.08
_chemical_name_systematic
<i>catena</i>-Poly[[bis(diaqualithium)]-\m~4~-3,3',5,5'-tetranitro-4,4'-bipyrazole-1,1'-diido]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5094(9)
_cell_length_b                   13.9839(8)
_cell_length_c                   9.4247(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.967
_cell_measurement_theta_min      2.913
_cell_volume                     1516.87(17)
_computing_cell_refinement
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_collection
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
Diamond 2.1e (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX 1.70.01 (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe Image plate diffraction system'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_min         2.913
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1225
_reflns_number_total             1817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2688sup1.cif
_cod_data_source_block           I
_cod_database_code               2022779
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              37020
_shelx_res_checksum              82069
_cod_database_fobs_code 2022779