QTAIM Assessment of the Intra- and Intermolecular Bonding in a Bis(nitramido-oxadiazolate) Energetic Ionic Salt at 20 K.
Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Hermann, Tobias S.; Pinkerton, A. Alan; The journal of physical chemistry. A 122 (2018) 9676–9687; doi:10.1021/acs.jpca.8b10065

data_1552785
_publ_section_title
;
 QTAIM Assessment of the Intra- and Intermolecular Bonding in a
 Bis(nitramido-oxadiazolate) Energetic Ionic Salt at 20 K.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9676
_journal_page_last               9687
_journal_paper_doi               10.1021/acs.jpca.8b10065
_journal_volume                  122
_journal_year                    2018
_chemical_formula_moiety         'C4 N8 O6, 2(H2 O), 2(H4 N)'
_chemical_formula_sum            'C4 H12 N10 O8'
_chemical_formula_weight         328.24
_chemical_name_systematic
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bis-ammonium 2,2'-dinitramino-5,5'-bis(1-oxa-3,4-diazolate) dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.6091(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7338(1)
_cell_length_b                   6.9787(2)
_cell_length_c                   13.2786(2)
_cell_measurement_reflns_used    75793
_cell_measurement_temperature    20.0(1)
_cell_measurement_theta_max      71.017
_cell_measurement_theta_min      3.078
_cell_volume                     621.99(2)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       'CrystalClear, (2005)'
_computing_data_reduction
;
Zhurova et al.,(1999); Zhurov et al.,(2008); Blessing, (1995; 1997)
;
_computing_molecular_graphics
;
Volkov et al., (2006); Stash & Tsirelson, (2002; 2005)
;
_computing_publication_material  'Volkov et al., (2006)'
_computing_structure_refinement  'Volkov et al., (2006)'
_computing_structure_solution    'Sheldrick (2008)'
_diffrn_ambient_temperature      20.0(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device       'Rigaku R-axis Rapid II'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            75793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         71.017
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.113
_refine_diff_density_rms         0.023
_refine_ls_extinction_coef       0.640(12)
_refine_ls_extinction_expression
;
Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.3807
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         9736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0094
_refine_ls_R_factor_gt           0.0094
_refine_ls_R_Fsqd_factor         0.0109
_refine_ls_shift/su_max          0.00000013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
where
     calc w2 = q/[s^2^(Fo^2^) + (0.00 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0067
_reflns_number_gt                9736
_reflns_number_total             11081
_reflns_threshold_expression
;
 I>3\s(I), non-overlapped & non-partial reflections
;
_cod_data_source_file            jp8b10065_si_001.cif
_cod_data_source_block           TKOx_He
_cod_database_code               1552785
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :

      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)

The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
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_shelx_res_checksum              87967