A New Class of Flexible Energetic Salts: The Crystal Structures of the Ammonium, Lithium, Potassium, and Cesium Salts of Dinitramide
Richard Gilardi; J. Flippen-Anderson; Clifford George; Ray J. Butcher; Journal of the American Chemical Society 119 (1997) 9411–9416; doi:10.1021/ja9709280

data_4117034
_publ_contact_author
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    Richard Gilardi
    Laboratory for the Structure of Matter
    Naval Research Laboratory
    Washington DC 20375-5341
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_publ_contact_author_email       gilardi@roentgen.nrl.navy.mil
_publ_contact_author_fax         '202 767 6874'
_publ_contact_author_phone       '202 767 3463'
_publ_section_title
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 A New Class of Flexible Energetic Salts: The Crystal Structures of the
 Ammonium, Lithium, Potassium, and Cesium Salts of Dinitramide
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9411
_journal_page_last               9416
_journal_paper_doi               10.1021/ja9709280
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'Cs N3 O4'
_chemical_formula_weight         238.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc -2c'
_symmetry_space_group_name_H-M   'P c 21 b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.740(2)
_cell_length_b                   9.059(2)
_cell_length_c                   14.818(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      11.2
_cell_volume                     1039.0(5)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       'Siemens R3/mV '
_diffrn_measurement_method       '\w scans'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1185
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.060
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.055
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1088
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.269
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_obs          0.0169
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0492
_refine_ls_wR_factor_obs         0.0416
_reflns_number_observed          1053
_reflns_number_total             1102
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9709280_4.cif
_cod_data_source_block           sri11ltz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0676P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0676P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1038.9(4)
_cod_database_code               4117034